,Unnamed: 0,d1,d2,type,split,smiles1,smiles2
3,3,DB01600,DB00460,74,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5C)C(C=C)=C4C)C2=CC=C([C@@H](C(=O)OC)[C@@]32C)C(=O)OC)=C1C
5,6,DB00553,DB00460,74,validation,COC1=C2OC(=O)C=CC2=CC2=C1OC=C2,COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5C)C(C=C)=C4C)C2=CC=C([C@@H](C(=O)OC)[C@@]32C)C(=O)OC)=C1C
10,11,DB00531,DB00460,17,validation,ClCCN(CCCl)P1(=O)NCCCO1,COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5C)C(C=C)=C4C)C2=CC=C([C@@H](C(=O)OC)[C@@]32C)C(=O)OC)=C1C
16,17,DB01078,DB00460,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5C)C(C=C)=C4C)C2=CC=C([C@@H](C(=O)OC)[C@@]32C)C(=O)OC)=C1C
34,35,DB01601,DB00278,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
35,36,DB00686,DB00278,45,validation,O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O)[C@H](OS(O)(=O)=O)[C@H]2OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]1OS(O)(=O)=O,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
36,37,DB01118,DB00278,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
37,38,DB09283,DB00278,45,validation,CCN(CC)C1=CC(C)=NC2=NC=NN12,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
39,40,DB01024,DB00278,45,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
46,47,DB00788,DB00278,45,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
51,52,DB00749,DB00278,45,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
61,62,DB00870,DB00278,45,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
62,63,DB06209,DB00278,45,validation,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
70,71,DB08976,DB00278,45,validation,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
74,75,DB04552,DB00278,45,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
77,78,DB08954,DB00278,45,validation,CC(C(O)C1=CC=C(O)C=C1)N1CCC(CC2=CC=CC=C2)CC1,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
86,87,DB00328,DB00278,45,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
88,89,DB09216,DB00278,45,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
91,92,DB01166,DB00278,45,validation,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
93,94,DB00210,DB00278,45,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
98,99,DB08797,DB00278,45,validation,NC(=O)C1=CC=CC=C1O,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
102,103,DB12598,DB00278,45,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
111,112,DB09288,DB00278,45,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
116,117,DB00208,DB00278,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
117,118,DB06441,DB00278,45,validation,CSCCNC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(SCCC(F)(F)F)=N1,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
119,120,DB01009,DB00278,45,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
121,122,DB00554,DB00278,45,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
132,133,DB00337,DB00278,45,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
145,146,DB00655,DB00278,33,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
147,148,DB00263,DB00278,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
150,151,DB01263,DB00278,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
154,155,DB08865,DB00278,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
160,161,DB12332,DB00278,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
175,176,DB09065,DB00278,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
180,181,DB06636,DB00278,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
181,182,DB00199,DB00278,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
182,183,DB00283,DB00278,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
184,185,DB08899,DB00278,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
187,188,DB08933,DB00278,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
188,189,DB04868,DB00278,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
197,198,DB09073,DB00278,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
199,200,DB09211,DB00278,25,validation,CCCC[C@H](C)C[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC\C=C\C(O)=O,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
200,201,DB08820,DB00278,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2
223,224,DB01045,DB00946,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CCC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
224,225,DB01320,DB00946,45,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CCC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
232,233,DB00673,DB00946,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CCC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
233,234,DB00849,DB00946,6,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CCC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
235,236,DB00418,DB00946,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CCC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
237,238,DB00559,DB00946,6,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CCC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
242,243,DB00599,DB00946,6,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CCC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
252,253,DB00924,DB00946,45,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CCC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
253,254,DB00688,DB00946,45,validation,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C,CCC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
254,255,DB00233,DB00946,45,validation,NC1=CC(O)=C(C=C1)C(O)=O,CCC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
267,268,DB05676,DB00946,45,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,CCC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
274,275,DB00773,DB00946,45,validation,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O,CCC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
283,284,DB01435,DB00946,45,validation,CN1N(C(=O)C=C1C)C1=CC=CC=C1,CCC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
293,294,DB00784,DB00946,45,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,CCC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
294,295,DB01254,DB00946,45,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CCC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
308,309,DB00817,DB00946,45,validation,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1,CCC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
314,315,DB01098,DB00946,45,validation,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O,CCC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
328,329,DB09215,DB00946,45,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,CCC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
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944,945,DB00788,DB06228,45,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
962,963,DB00569,DB06228,45,validation,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
966,967,DB08991,DB06228,45,validation,COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
970,971,DB00775,DB06228,45,validation,CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
972,973,DB00974,DB06228,45,validation,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
973,974,DB02709,DB06228,45,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
976,977,DB00412,DB06228,45,validation,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
978,979,DB09543,DB06228,45,validation,COC(=O)C1=CC=CC=C1O,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
990,991,DB00945,DB06228,45,validation,CC(=O)OC1=CC=CC=C1C(O)=O,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
1001,1002,DB00932,DB06228,45,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
1003,1004,DB01050,DB06228,45,validation,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
1004,1005,DB13167,DB06228,45,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
1010,1011,DB00498,DB06228,45,validation,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
1014,1015,DB00461,DB06228,45,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
1016,1017,DB09288,DB06228,45,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
1018,1019,DB01628,DB06228,45,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
1021,1022,DB00208,DB06228,45,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
1026,1027,DB00554,DB06228,45,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
1030,1031,DB08880,DB06228,45,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
1036,1037,DB04898,DB06228,45,validation,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
1042,1043,DB00735,DB06228,45,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
1046,1047,DB00500,DB06228,45,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
1048,1049,DB09070,DB06228,45,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H],ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
1059,1060,DB00655,DB06228,33,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
1063,1064,DB00285,DB06228,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
1066,1067,DB00196,DB06228,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
1069,1070,DB08865,DB06228,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
1076,1077,DB00257,DB06228,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
1078,1079,DB01026,DB06228,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
1083,1084,DB04855,DB06228,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
1095,1096,DB01072,DB06228,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
1097,1098,DB00199,DB06228,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
1100,1101,DB08899,DB06228,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
1102,1103,DB01232,DB06228,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
1110,1111,DB09063,DB06228,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
1112,1113,DB08881,DB06228,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
1113,1114,DB09053,DB06228,25,validation,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
1116,1117,DB09211,DB06228,25,validation,CCCC[C@H](C)C[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC\C=C\C(O)=O,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
1121,1122,DB06717,DB06228,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O
1137,1138,DB09283,DB00569,45,validation,CCN(CC)C1=CC(C)=NC2=NC=NN12,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O
1144,1145,DB06739,DB00569,45,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O
1151,1152,DB04951,DB00569,45,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O
1153,1154,DB01283,DB00569,45,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O
1160,1161,DB01435,DB00569,45,validation,CN1N(C(=O)C=C1C)C1=CC=CC=C1,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O
1162,1163,DB06209,DB00569,45,validation,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O
1165,1166,DB00784,DB00569,45,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O
1179,1180,DB07615,DB00569,45,validation,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O
1180,1181,DB00795,DB00569,45,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O
1184,1185,DB00469,DB00569,45,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O
1186,1187,DB08814,DB00569,45,validation,CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(O)=O,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O
1189,1190,DB00179,DB00569,45,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O
1192,1193,DB09215,DB00569,45,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O
1197,1198,DB00806,DB00569,45,validation,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O
1203,1204,DB13167,DB00569,45,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O
1207,1208,DB01014,DB00569,45,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O
1208,1209,DB06196,DB00569,45,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O
1212,1213,DB00465,DB00569,45,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O
1222,1223,DB01397,DB00569,45,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O
1233,1234,DB00758,DB00569,45,validation,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O
1237,1238,DB08984,DB00569,45,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O
1245,1246,DB09070,DB00569,45,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H],[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O
1252,1253,DB01240,DB00569,45,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O
1254,1255,DB09123,DB00569,12,validation,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H],[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O
1255,1256,DB00304,DB00569,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H],[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O
1259,1260,DB00294,DB00569,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H],[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O
1267,1268,DB09053,DB00569,25,validation,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O
1291,1292,DB00788,DB00974,45,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
1295,1296,DB04951,DB00974,45,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
1296,1297,DB00749,DB00974,45,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
1297,1298,DB01283,DB00974,45,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
1298,1299,DB09030,DB00974,25,validation,[H]\C(=C(\[H])[C@]1([H])[C@]2([H])[C@@]([H])(C)OC(=O)[C@]2([H])C[C@]2([H])C[C@@]([H])(CC[C@@]12[H])N=C(O)OCC)C1=NC=C(C=C1)C1=CC(F)=CC=C1,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
1300,1301,DB04743,DB00974,45,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
1301,1302,DB00963,DB00974,45,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
1316,1317,DB00775,DB00974,45,validation,CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
1318,1319,DB02709,DB00974,45,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
1327,1328,DB06802,DB00974,45,validation,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
1341,1342,DB00768,DB00974,45,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
1342,1343,DB00210,DB00974,45,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
1350,1351,DB00586,DB00974,45,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
1353,1354,DB01014,DB00974,45,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
1366,1367,DB00208,DB00974,45,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
1369,1370,DB01009,DB00974,45,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
1372,1373,DB00682,DB00974,45,validation,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
1373,1374,DB00936,DB00974,45,validation,OC(=O)C1=CC=CC=C1O,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
1375,1376,DB08880,DB00974,45,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
1377,1378,DB00244,DB00974,45,validation,NC1=CC(C(O)=O)=C(O)C=C1,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
1391,1392,DB00500,DB00974,45,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
1412,1413,DB00977,DB00974,33,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
1422,1423,DB11619,DB00974,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H],OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
1435,1436,DB01154,DB00682,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1459,1460,DB00705,DB00682,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1462,1463,DB00686,DB00682,45,validation,O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O)[C@H](OS(O)(=O)=O)[C@H]2OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]1OS(O)(=O)=O,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1464,1465,DB09283,DB00682,45,validation,CCN(CC)C1=CC(C)=NC2=NC=NN12,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1477,1478,DB00812,DB00682,45,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1480,1481,DB00814,DB00682,45,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1487,1488,DB01283,DB00682,45,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1490,1491,DB09030,DB00682,25,validation,[H]\C(=C(\[H])[C@]1([H])[C@]2([H])[C@@]([H])(C)OC(=O)[C@]2([H])C[C@]2([H])C[C@@]([H])(CC[C@@]12[H])N=C(O)OCC)C1=NC=C(C=C1)C1=CC(F)=CC=C1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1495,1496,DB00254,DB00682,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1498,1499,DB00870,DB00682,45,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1499,1500,DB00370,DB00682,45,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1510,1511,DB00578,DB00682,45,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(O)=O)C1=CC=CC=C1)C(O)=O,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1518,1519,DB04552,DB00682,45,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1520,1521,DB00412,DB00682,45,validation,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1521,1522,DB08954,DB00682,45,validation,CC(C(O)C1=CC=C(O)C=C1)N1CCC(CC2=CC=CC=C2)CC1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1527,1528,DB01097,DB00682,45,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1540,1541,DB00945,DB00682,45,validation,CC(=O)OC1=CC=CC=C1C(O)=O,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1545,1546,DB00210,DB00682,45,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1550,1551,DB00661,DB00682,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1551,1552,DB06206,DB00682,45,validation,O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3O[C@H](CSCCC(O)=O)[C@@H](O[C@H]4O[C@H](CSCCC(O)=O)[C@@H](O[C@H]5O[C@H](CSCCC(O)=O)[C@@H](O[C@H]6O[C@H](CSCCC(O)=O)[C@@H](O[C@H]7O[C@H](CSCCC(O)=O)[C@@H](O[C@H]8O[C@H](CSCCC(O)=O)[C@@H](O[C@H]9O[C@H](CSCCC(O)=O)[C@@H](O[C@H]1O[C@@H]2CSCCC(O)=O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1553,1554,DB01289,DB00682,45,validation,CC1=CC(=NO1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1556,1557,DB01050,DB00682,45,validation,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1557,1558,DB13167,DB00682,45,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1559,1560,DB00586,DB00682,45,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1563,1564,DB01060,DB00682,45,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1577,1578,DB01401,DB00682,45,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1578,1579,DB01628,DB00682,45,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1590,1591,DB09212,DB00682,45,validation,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1596,1597,DB00939,DB00682,45,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1601,1602,DB06718,DB00682,45,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC3=NNC=C3C[C@]12C,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1603,1604,DB01139,DB00682,45,validation,[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSC1=CC=NC=C1)C(O)=O,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1612,1613,DB00175,DB00682,45,validation,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1614,1615,DB01406,DB00682,45,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC3=C(C[C@]12C)C=NO3,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1621,1622,DB00735,DB00682,45,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1631,1632,DB00319,DB00682,45,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)C1=CC=CC=C1)C(O)=O,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1641,1642,DB00229,DB00682,45,validation,[H][C@]12SCC(CSC3=NN=NN3CCN(C)C)=C(N1C(=O)[C@H]2NC(=O)CC1=CSC(N)=N1)C(O)=O,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1646,1647,DB01185,DB00682,45,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1653,1654,DB00540,DB00682,45,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1655,1656,DB00438,DB00682,45,validation,[O-]C(=O)C1=C(CS[C@]2([H])[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\C3=CSC(N)=N3)C(=O)N12)C[N+]1=CC=CC=C1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1656,1657,DB00437,DB00682,45,validation,O=C1N=CN=C2NNC=C12,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1661,1662,DB00006,DB00682,45,validation,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1668,1669,DB01605,DB00682,45,validation,[H]C(=N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S[C@]12[H])N1CCCCCC1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1679,1680,DB09091,DB00682,45,validation,[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1680,1681,DB09095,DB00682,45,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1682,1683,DB00685,DB00682,45,validation,[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1683,1684,DB00443,DB00682,45,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1684,1685,DB00624,DB00682,45,validation,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1690,1691,DB01083,DB00682,45,validation,CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1694,1695,DB01331,DB00682,45,validation,[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)CC1=CC=CS1)OC)C(O)=O,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1709,1710,DB00839,DB00682,45,validation,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1713,1714,DB13158,DB00682,45,validation,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1727,1728,DB01067,DB00682,45,validation,CC1=CN=C(C=N1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1729,1730,DB00501,DB00682,45,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1737,1738,DB01410,DB00682,45,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1739,1740,DB01124,DB00682,5,validation,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1740,1741,DB00655,DB00682,45,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1748,1749,DB01061,DB00682,45,validation,[H][C@](NC(=O)N1CCNC1=O)(C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])C1=CC=CC=C1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1751,1752,DB00288,DB00682,45,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1756,1757,DB00741,DB00682,45,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1763,1764,DB08970,DB00682,45,validation,[H][C@@]12CC(=C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@]([H])(O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1765,1766,DB01138,DB00682,5,validation,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1775,1776,DB00834,DB00682,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1780,1781,DB00220,DB00682,8,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1781,1782,DB08865,DB00682,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1783,1784,DB00823,DB00682,33,validation,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](OC(C)=O)C=C3CC[C@@]21[H],CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1786,1787,DB01167,DB00682,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1790,1791,DB00243,DB00682,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1794,1795,DB06730,DB00682,33,validation,CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@]2(O)C#C,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1799,1800,DB00625,DB00682,8,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1800,1801,DB06595,DB00682,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1809,1810,DB00976,DB00682,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1812,1813,DB06713,DB00682,33,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(C=C3CC[C@@]21[H])=NO,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1817,1818,DB00448,DB00682,9,validation,CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1822,1823,DB00283,DB00682,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1833,1834,DB01129,DB00682,5,validation,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1836,1837,DB01232,DB00682,9,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1841,1842,DB01395,DB00682,33,validation,[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1845,1846,DB09120,DB00682,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1846,1847,DB00503,DB00682,8,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1847,1848,DB09198,DB00682,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1848,1849,DB01147,DB00682,33,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=CC=CC=C1Cl)C(O)=O,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1853,1854,DB00550,DB00682,33,validation,CCCC1=CC(=O)NC(=S)N1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1854,1855,DB04573,DB00682,33,validation,[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1856,1857,DB04575,DB00682,33,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC1CCCC1)C=C3,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1865,1866,DB00364,DB00682,33,validation,O[Al](O)OS(=O)(=O)OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1875,1876,DB00916,DB00682,9,validation,CC1=NC=C(N1CCO)[N+]([O-])=O,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1880,1881,DB09063,DB00682,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1882,1883,DB01023,DB00682,5,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1890,1891,DB09053,DB00682,25,validation,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1893,1894,DB00422,DB00682,9,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1897,1898,DB06290,DB00682,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1907,1908,DB08820,DB00682,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1908,1909,DB02703,DB00682,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1909,1910,DB09048,DB00682,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1910,1911,DB01128,DB00682,9,validation,CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1914,1915,DB06789,DB00682,12,validation,[H][C@@]12CC[C@](OC(=O)CCCCC)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1916,1917,DB11636,DB00682,12,validation,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1917,1918,DB00351,DB00682,12,validation,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1925,1926,DB09330,DB00682,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1926,1927,DB09256,DB00682,9,validation,FC1=CN(C2CCCO2)C(=O)NC1=O,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
1930,1931,DB01600,DB11268,45,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,OC1=CC=C(C=O)C=C1O
1935,1936,DB00233,DB11268,45,validation,NC1=CC(O)=C(C=C1)C(O)=O,OC1=CC=C(C=O)C=C1O
1938,1939,DB00972,DB11268,45,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,OC1=CC=C(C=O)C=C1O
1942,1943,DB09218,DB11268,45,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,OC1=CC=C(C=O)C=C1O
1946,1947,DB00573,DB11268,45,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,OC1=CC=C(C=O)C=C1O
1948,1949,DB00749,DB11268,45,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,OC1=CC=C(C=O)C=C1O
1949,1950,DB01283,DB11268,45,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,OC1=CC=C(C=O)C=C1O
1952,1953,DB04743,DB11268,45,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,OC1=CC=C(C=O)C=C1O
1954,1955,DB05266,DB11268,45,validation,CC(C)C(=O)C1=C2C=CC=CN2N=C1C(C)C,OC1=CC=C(C=O)C=C1O
1957,1958,DB00870,DB11268,45,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,OC1=CC=C(C=O)C=C1O
1958,1959,DB06209,DB11268,45,validation,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1,OC1=CC=C(C=O)C=C1O
1959,1960,DB00374,DB11268,45,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,OC1=CC=C(C=O)C=C1O
1960,1961,DB00569,DB11268,45,validation,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O,OC1=CC=C(C=O)C=C1O
1963,1964,DB01254,DB11268,45,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,OC1=CC=C(C=O)C=C1O
1971,1972,DB02709,DB11268,45,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,OC1=CC=C(C=O)C=C1O
1985,1986,DB01236,DB11268,45,validation,FCOC(C(F)(F)F)C(F)(F)F,OC1=CC=C(C=O)C=C1O
1986,1987,DB00328,DB11268,45,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,OC1=CC=C(C=O)C=C1O
1987,1988,DB00179,DB11268,45,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,OC1=CC=C(C=O)C=C1O
1993,1994,DB01166,DB11268,45,validation,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2,OC1=CC=C(C=O)C=C1O
2004,2005,DB12598,DB11268,45,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,OC1=CC=C(C=O)C=C1O
2006,2007,DB01014,DB11268,45,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,OC1=CC=C(C=O)C=C1O
2014,2015,DB09288,DB11268,45,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,OC1=CC=C(C=O)C=C1O
2016,2017,DB01628,DB11268,45,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,OC1=CC=C(C=O)C=C1O
2018,2019,DB11362,DB11268,45,validation,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1,OC1=CC=C(C=O)C=C1O
2020,2021,DB06441,DB11268,45,validation,CSCCNC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(SCCC(F)(F)F)=N1,OC1=CC=C(C=O)C=C1O
2024,2025,DB00554,DB11268,45,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,OC1=CC=C(C=O)C=C1O
2025,2026,DB00682,DB11268,45,validation,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2,OC1=CC=C(C=O)C=C1O
2032,2033,DB00482,DB11268,45,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,OC1=CC=C(C=O)C=C1O
2034,2035,DB00605,DB11268,45,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,OC1=CC=C(C=O)C=C1O
2035,2036,DB04898,DB11268,45,validation,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1,OC1=CC=C(C=O)C=C1O
2042,2043,DB11079,DB11268,45,validation,OCCN(CCO)CCO.OC(=O)C1=CC=CC=C1O,OC1=CC=C(C=O)C=C1O
2047,2048,DB09070,DB11268,45,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H],OC1=CC=C(C=O)C=C1O
2048,2049,DB08981,DB11268,45,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,OC1=CC=C(C=O)C=C1O
2058,2059,DB09123,DB11268,12,validation,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H],OC1=CC=C(C=O)C=C1O
2062,2063,DB00367,DB11268,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H],OC1=CC=C(C=O)C=C1O
2070,2071,DB00890,DB11268,33,validation,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1,OC1=CC=C(C=O)C=C1O
2076,2077,DB00351,DB11268,12,validation,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C,OC1=CC=C(C=O)C=C1O
2081,2082,DB09124,DB11268,12,validation,[H][C@@]12CC[C@](C)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C,OC1=CC=C(C=O)C=C1O
2090,2091,DB00252,DB01418,45,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2091,2092,DB01154,DB01418,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2092,2093,DB01045,DB01418,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2119,2120,DB01118,DB01418,45,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2123,2124,DB00233,DB01418,45,validation,NC1=CC(O)=C(C=C1)C(O)=O,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2127,2128,DB00671,DB01418,45,validation,[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC(O)=O)\C1=CSC(N)=N1)C(O)=O,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2131,2132,DB06739,DB01418,45,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2132,2133,DB00812,DB01418,45,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2138,2139,DB04951,DB01418,45,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2141,2142,DB00749,DB01418,45,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2148,2149,DB00963,DB01418,45,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2155,2156,DB01208,DB01418,45,validation,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2161,2162,DB00923,DB01418,45,validation,[H][C@]12SCC(CSC3=NN=NN3CC(O)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1CN)C(O)=O,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2171,2172,DB00975,DB01418,45,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2177,2178,DB08954,DB01418,45,validation,CC(C(O)C1=CC=C(O)C=C1)N1CCC(CC2=CC=CC=C2)CC1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2181,2182,DB07615,DB01418,45,validation,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2188,2189,DB08887,DB01418,45,validation,CCOC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2196,2197,DB00945,DB01418,45,validation,CC(=O)OC1=CC=CC=C1C(O)=O,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2200,2201,DB00261,DB01418,45,validation,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2203,2204,DB00210,DB01418,45,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2213,2214,DB08797,DB01418,45,validation,NC(=O)C1=CC=CC=C1O,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2214,2215,DB01050,DB01418,45,validation,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2215,2216,DB13167,DB01418,45,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2231,2232,DB08816,DB01418,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2232,2233,DB09289,DB01418,45,validation,CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2237,2238,DB00751,DB01418,45,validation,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2240,2241,DB09324,DB01418,45,validation,[H][C@@]12CC(=O)N1[C@@]([H])(C(O)=O)C(C)(C)S2(=O)=O,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2243,2244,DB01393,DB01418,45,validation,CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2244,2245,DB01397,DB01418,45,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2250,2251,DB00682,DB01418,45,validation,CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2254,2255,DB08880,DB01418,8,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2257,2258,DB06718,DB01418,45,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC3=NNC=C3C[C@]12C,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2260,2261,DB00244,DB01418,45,validation,NC1=CC(C(O)=O)=C(O)C=C1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2261,2262,DB01088,DB01418,45,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2262,2263,DB00482,DB01418,45,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2268,2269,DB00175,DB01418,45,validation,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2273,2274,DB00602,DB01418,45,validation,CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)O[C@H](C[C@@H]1OC)O[C@H]1[C@@H](C)\C=C\C=C2/CO[C@@H]3[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]4C[C@@H](C\C=C1/C)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C4)[C@]23O.CC[C@@H](C)[C@H]1O[C@@]2(CC[C@@H]1C)O[C@@H]1C\C=C(C)\[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)C4)[C@@H](OC)C3)[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@@H](C1)C2)[C@]34O,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2278,2279,DB00476,DB01418,45,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2281,2282,DB00833,DB01418,45,validation,[H][C@]12SCC(Cl)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2282,2283,DB00827,DB01418,45,validation,CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2289,2290,DB00316,DB01418,45,validation,CC(=O)NC1=CC=C(O)C=C1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2293,2294,DB00222,DB01418,45,validation,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2297,2298,DB08981,DB01418,45,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2299,2300,DB01181,DB01418,45,validation,ClCCNP1(=O)OCCCN1CCCl,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2300,2301,DB01185,DB01418,45,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2312,2313,DB00991,DB01418,45,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2317,2318,DB01140,DB01418,45,validation,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2324,2325,DB00359,DB01418,5,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2334,2335,DB01240,DB01418,45,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2341,2342,DB00215,DB01418,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2347,2348,DB00636,DB01418,45,validation,CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2351,2352,DB09008,DB01418,45,validation,[H][C@]12SCC(C[N+]3=CC=CC=C3)=C(N1C(=O)[C@@]2([H])N=C(O)CC1=CC=CS1)C([O-])=O,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2355,2356,DB00715,DB01418,45,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2356,2357,DB00779,DB01418,45,validation,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2358,2359,DB00493,DB01418,45,validation,[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2362,2363,DB00539,DB01418,45,validation,CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2368,2369,DB01124,DB01418,5,validation,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2369,2370,DB00655,DB01418,33,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2373,2374,DB01061,DB01418,45,validation,[H][C@](NC(=O)N1CCNC1=O)(C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])C1=CC=CC=C1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2381,2382,DB04896,DB01418,25,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2383,2384,DB00285,DB01418,25,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2385,2386,DB01263,DB01418,9,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2387,2388,DB00196,DB01418,9,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2393,2394,DB00582,DB01418,9,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2394,2395,DB09123,DB01418,33,validation,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H],CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
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2407,2408,DB05521,DB01418,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2408,2409,DB00625,DB01418,8,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2411,2412,DB00951,DB01418,5,validation,NNC(=O)C1=CC=NC=C1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2414,2415,DB00188,DB01418,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2417,2418,DB09065,DB01418,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2438,2439,DB08899,DB01418,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2444,2445,DB08933,DB01418,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
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2456,2457,DB00745,DB01418,5,validation,NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2457,2458,DB00485,DB01418,33,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(Cl)C=CC=C1Cl)C(O)=O,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
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2477,2478,DB09118,DB01418,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2485,2486,DB00177,DB01418,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2486,2487,DB01029,DB01418,5,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
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2490,2491,DB00544,DB01418,9,validation,FC1=CNC(=O)NC1=O,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2499,2500,DB06290,DB01418,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
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2510,2511,DB01128,DB01418,9,validation,CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
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2526,2527,DB01609,DB01418,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
2530,2531,DB01045,DB04898,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1
2540,2541,DB01118,DB04898,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1
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2561,2562,DB00963,DB04898,45,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1
2569,2570,DB01207,DB04898,45,validation,OC(=O)CCCCO\N=C(\C1=CN=CC=C1)C1=CC(=CC=C1)C(F)(F)F,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1
2571,2572,DB01254,DB04898,45,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1
2577,2578,DB00975,DB04898,45,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1
2594,2595,DB01236,DB04898,45,validation,FCOC(C(F)(F)F)C(F)(F)F,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1
2600,2601,DB09215,DB04898,45,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1
2611,2612,DB13167,DB04898,45,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1
2620,2621,DB00465,DB04898,45,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1
2623,2624,DB09288,DB04898,45,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1
2625,2626,DB01628,DB04898,45,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1
2626,2627,DB00751,DB04898,45,validation,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1
2627,2628,DB11362,DB04898,45,validation,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1
2638,2639,DB00244,DB04898,45,validation,NC1=CC(C(O)=O)=C(O)C=C1,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1
2643,2644,DB00770,DB04898,45,validation,CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1
2653,2654,DB00500,DB04898,45,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1
2666,2667,DB01240,DB04898,45,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1
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2683,2684,DB06595,DB04898,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1
2686,2687,DB00367,DB04898,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H],CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1
2689,2690,DB05812,DB04898,5,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1
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2702,2703,DB00678,DB04898,5,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1
2715,2716,DB00351,DB04898,12,validation,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1
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2726,2727,DB00688,DB00006,45,validation,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2728,2729,DB01024,DB00006,45,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2735,2736,DB00814,DB00006,45,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2755,2756,DB01250,DB00006,45,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2757,2758,DB08976,DB00006,45,validation,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2759,2760,DB00975,DB00006,45,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2775,2776,DB00328,DB00006,45,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2776,2777,DB00179,DB00006,45,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2779,2780,DB09215,DB00006,45,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2785,2786,DB09084,DB00006,45,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2790,2791,DB13167,DB00006,45,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2795,2796,DB06196,DB00006,45,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2796,2797,DB00235,DB00006,45,validation,CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2797,2798,DB00712,DB00006,45,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2798,2799,DB00465,DB00006,45,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2804,2805,DB00751,DB00006,45,validation,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2805,2806,DB11362,DB00006,45,validation,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2808,2809,DB01397,DB00006,45,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2810,2811,DB09212,DB00006,45,validation,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2811,2812,DB00554,DB00006,45,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2812,2813,DB00936,DB00006,45,validation,OC(=O)C1=CC=CC=C1O,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2818,2819,DB00758,DB00006,45,validation,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2821,2822,DB08439,DB00006,45,validation,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2825,2826,DB00735,DB00006,45,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2828,2829,DB06725,DB00006,45,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2832,2833,DB00163,DB00006,45,validation,CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2839,2840,DB06730,DB00006,12,validation,CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@]2(O)C#C,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2842,2843,DB00294,DB00006,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H],CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2846,2847,DB09053,DB00006,25,validation,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2850,2851,DB11636,DB00006,12,validation,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2853,2854,DB00717,DB00006,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H],CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2855,2856,DB00378,DB00006,12,validation,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@@]12C,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
2867,2868,DB01174,DB06605,8,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
2870,2871,DB01201,DB06605,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
2873,2874,DB00559,DB06605,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
2878,2879,DB09283,DB06605,25,validation,CCN(CC)C1=CC(C)=NC2=NC=NN12,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
2880,2881,DB00233,DB06605,45,validation,NC1=CC(O)=C(C=C1)C(O)=O,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
2885,2886,DB06736,DB06605,45,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
2893,2894,DB04951,DB06605,45,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
2894,2895,DB00749,DB06605,45,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
2902,2903,DB01399,DB06605,45,validation,OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
2903,2904,DB01435,DB06605,45,validation,CN1N(C(=O)C=C1C)C1=CC=CC=C1,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
2907,2908,DB01207,DB06605,25,validation,OC(=O)CCCCO\N=C(\C1=CN=CC=C1)C1=CC(=CC=C1)C(F)(F)F,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
2916,2917,DB02709,DB06605,25,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
2931,2932,DB00328,DB06605,45,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
2939,2940,DB00210,DB06605,45,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
2943,2944,DB06206,DB06605,45,validation,O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3O[C@H](CSCCC(O)=O)[C@@H](O[C@H]4O[C@H](CSCCC(O)=O)[C@@H](O[C@H]5O[C@H](CSCCC(O)=O)[C@@H](O[C@H]6O[C@H](CSCCC(O)=O)[C@@H](O[C@H]7O[C@H](CSCCC(O)=O)[C@@H](O[C@H]8O[C@H](CSCCC(O)=O)[C@@H](O[C@H]9O[C@H](CSCCC(O)=O)[C@@H](O[C@H]1O[C@@H]2CSCCC(O)=O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
2947,2948,DB13167,DB06605,45,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
2953,2954,DB00465,DB06605,45,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
2954,2955,DB00461,DB06605,45,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
2962,2963,DB00208,DB06605,25,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
2967,2968,DB00554,DB06605,45,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
2968,2969,DB00936,DB06605,45,validation,OC(=O)C1=CC=CC=C1O,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
2972,2973,DB01088,DB06605,25,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
2976,2977,DB00343,DB06605,9,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
2979,2980,DB08984,DB06605,45,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
2980,2981,DB03585,DB06605,45,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
2990,2991,DB08981,DB06605,45,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
3000,3001,DB00501,DB06605,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
3003,3004,DB00655,DB06605,33,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
3010,3011,DB01132,DB06605,5,validation,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
3011,3012,DB00834,DB06605,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
3015,3016,DB00220,DB06605,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
3021,3022,DB09074,DB06605,9,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
3026,3027,DB00304,DB06605,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H],COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
3031,3032,DB05521,DB06605,9,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
3037,3038,DB01264,DB06605,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
3049,3050,DB00199,DB06605,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
3051,3052,DB00283,DB06605,9,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
3056,3057,DB09119,DB06605,5,validation,CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
3066,3067,DB00338,DB06605,5,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
3071,3072,DB00207,DB06605,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
3079,3080,DB00440,DB06605,5,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
3081,3082,DB01023,DB06605,5,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
3088,3089,DB01101,DB06605,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
3092,3093,DB00379,DB06605,5,validation,CC(N)COC1=C(C)C=CC=C1C,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
3093,3094,DB05219,DB06605,5,validation,OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
3094,3095,DB06290,DB06605,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O
3120,3121,DB00908,DB00266,45,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3123,3124,DB00615,DB00266,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3131,3132,DB01174,DB00266,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3133,3134,DB01201,DB00266,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3140,3141,DB00474,DB00266,6,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3147,3148,DB00705,DB00266,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3153,3154,DB00924,DB00266,45,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3154,3155,DB00688,DB00266,45,validation,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3163,3164,DB00812,DB00266,45,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3164,3165,DB09218,DB00266,45,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3165,3166,DB00788,DB00266,45,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3172,3173,DB00749,DB00266,45,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3180,3181,DB05266,DB00266,45,validation,CC(C)C(=O)C1=C2C=CC=CN2N=C1C(C)C,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3183,3184,DB01435,DB00266,45,validation,CN1N(C(=O)C=C1C)C1=CC=CC=C1,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3184,3185,DB00870,DB00266,45,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3192,3193,DB00784,DB00266,45,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3196,3197,DB01250,DB00266,45,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3199,3200,DB08976,DB00266,45,validation,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3201,3202,DB00975,DB00266,45,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3211,3212,DB00795,DB00266,45,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3218,3219,DB00469,DB00266,45,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3226,3227,DB09216,DB00266,45,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3240,3241,DB08797,DB00266,45,validation,NC(=O)C1=CC=CC=C1O,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3241,3242,DB01050,DB00266,45,validation,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3257,3258,DB08816,DB00266,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3262,3263,DB08804,DB00266,45,validation,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3263,3264,DB00751,DB00266,45,validation,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3267,3268,DB00208,DB00266,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3268,3269,DB06441,DB00266,45,validation,CSCCNC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(SCCC(F)(F)F)=N1,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3282,3283,DB06718,DB00266,45,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC3=NNC=C3C[C@]12C,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3290,3291,DB01175,DB00266,45,validation,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3306,3307,DB00827,DB00266,45,validation,CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3314,3315,DB00726,DB00266,45,validation,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3317,3318,DB00222,DB00266,45,validation,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3319,3320,DB00229,DB00266,45,validation,[H][C@]12SCC(CSC3=NN=NN3CCN(C)C)=C(N1C(=O)[C@H]2NC(=O)CC1=CSC(N)=N1)C(O)=O,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3323,3324,DB01181,DB00266,45,validation,ClCCNP1(=O)OCCCN1CCCl,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3329,3330,DB00543,DB00266,45,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3331,3332,DB00438,DB00266,45,validation,[O-]C(=O)C1=C(CS[C@]2([H])[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\C3=CSC(N)=N3)C(=O)N12)C[N+]1=CC=CC=C1,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3335,3336,DB00991,DB00266,45,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3354,3355,DB00685,DB00266,45,validation,[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3355,3356,DB00624,DB00266,45,validation,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3366,3367,DB01242,DB00266,45,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3368,3369,DB00458,DB00266,45,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3371,3372,DB09320,DB00266,45,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3374,3375,DB09008,DB00266,45,validation,[H][C@]12SCC(C[N+]3=CC=CC=C3)=C(N1C(=O)[C@@]2([H])N=C(O)CC1=CC=CS1)C([O-])=O,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3378,3379,DB00715,DB00266,45,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3384,3385,DB01044,DB00266,45,validation,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3391,3392,DB01124,DB00266,5,validation,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3392,3393,DB00655,DB00266,33,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3405,3406,DB00285,DB00266,25,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3419,3420,DB06730,DB00266,33,validation,CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@]2(O)C#C,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3422,3423,DB06595,DB00266,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3428,3429,DB06414,DB00266,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3429,3430,DB00448,DB00266,9,validation,CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3431,3432,DB00199,DB00266,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3439,3440,DB00255,DB00266,33,validation,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3448,3449,DB00485,DB00266,33,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(Cl)C=CC=C1Cl)C(O)=O,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3451,3452,DB04573,DB00266,33,validation,[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3458,3459,DB00977,DB00266,33,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3466,3467,DB00898,DB00266,8,validation,CCO,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3472,3473,DB09063,DB00266,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3473,3474,DB01321,DB00266,9,validation,CO[C@H]1[C@H](OC(=O)C)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)CC(C)C)[C@](C)(O)C2)[C@H](N(C)C)[C@H]1O,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3477,3478,DB00205,DB00266,5,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3490,3491,DB01128,DB00266,9,validation,CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3491,3492,DB00396,DB00266,12,validation,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3494,3495,DB11636,DB00266,12,validation,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3495,3496,DB00351,DB00266,12,validation,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3496,3497,DB01431,DB00266,12,validation,[H][C@@]12CC[C@@](O)(CC=C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H],OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3501,3502,DB04911,DB00266,9,validation,[H][C@]12NC(=O)[C@]([H])(NC(=O)[C@]3([H])NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)C4=CC(Cl)=C(OC5=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6C[C@](C)(NCC7=CC=C(C=C7)C7=CC=C(Cl)C=C7)[C@@H](O)[C@H](C)O6)C(OC6=C(Cl)C=C(C=C6)[C@H]1O[C@H]1C[C@](C)(N)[C@@H](O)[C@H](C)O1)=CC3=C5)C=C4)C1=CC(=C(O)C=C1)C1=C(C=C(O)C=C1O)[C@H](NC2=O)C(O)=O,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2
3504,3505,DB00821,DB09075,45,validation,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3508,3509,DB00747,DB09075,9,validation,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3509,3510,DB00908,DB09075,9,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3515,3516,DB00590,DB09075,9,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3517,3518,DB01162,DB09075,9,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3522,3523,DB01118,DB09075,9,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3525,3526,DB00233,DB09075,45,validation,NC1=CC(O)=C(C=C1)C(O)=O,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3531,3532,DB06739,DB09075,45,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3535,3536,DB00814,DB09075,45,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3536,3537,DB05676,DB09075,45,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3541,3542,DB00773,DB09075,9,validation,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3542,3543,DB01076,DB09075,9,validation,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3547,3548,DB05266,DB09075,45,validation,CC(C)C(=O)C1=C2C=CC=CN2N=C1C(C)C,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3548,3549,DB01399,DB09075,45,validation,OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3550,3551,DB00870,DB09075,45,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3560,3561,DB00775,DB09075,45,validation,CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3562,3563,DB02709,DB09075,45,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3564,3565,DB08994,DB09075,45,validation,OCCN(CCO)C1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3566,3567,DB08954,DB09075,45,validation,CC(C(O)C1=CC=C(O)C=C1)N1CCC(CC2=CC=CC=C2)CC1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3570,3571,DB01097,DB09075,45,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3572,3573,DB00321,DB09075,9,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3574,3575,DB00469,DB09075,45,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3580,3581,DB00945,DB09075,45,validation,CC(=O)OC1=CC=CC=C1C(O)=O,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3581,3582,DB09216,DB09075,45,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3586,3587,DB00210,DB09075,45,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3588,3589,DB09084,DB09075,45,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3589,3590,DB00661,DB09075,9,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3602,3603,DB08816,DB09075,9,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3606,3607,DB00751,DB09075,45,validation,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3607,3608,DB11362,DB09075,45,validation,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3622,3623,DB00605,DB09075,45,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3623,3624,DB00343,DB09075,9,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3633,3634,DB00472,DB09075,9,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3637,3638,DB00500,DB09075,45,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3640,3641,DB00317,DB09075,9,validation,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3648,3649,DB01142,DB09075,9,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3653,3654,DB01240,DB09075,45,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3655,3656,DB00215,DB09075,9,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3663,3664,DB01104,DB09075,9,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3664,3665,DB00635,DB09075,9,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3669,3670,DB00997,DB09075,9,validation,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3688,3689,DB00257,DB09075,9,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3689,3690,DB00243,DB09075,9,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3691,3692,DB00304,DB09075,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H],CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3693,3694,DB00502,DB09075,9,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3696,3697,DB04855,DB09075,9,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3702,3703,DB09054,DB09075,9,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3703,3704,DB01072,DB09075,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3708,3709,DB00199,DB09075,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3718,3719,DB00477,DB09075,9,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3724,3725,DB04573,DB09075,33,validation,[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3729,3730,DB00531,DB09075,9,validation,ClCCN(CCCl)P1(=O)NCCCO1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3731,3732,DB01595,DB09075,9,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3732,3733,DB00508,DB09075,9,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3735,3736,DB00295,DB09075,9,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3742,3743,DB01239,DB09075,9,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3743,3744,DB00623,DB09075,9,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3746,3747,DB00281,DB09075,9,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3748,3749,DB00455,DB09075,9,validation,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3755,3756,DB01200,DB09075,9,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3758,3759,DB00440,DB09075,9,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3763,3764,DB01244,DB09075,9,validation,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3764,3765,DB01115,DB09075,9,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3774,3775,DB01197,DB09075,9,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3775,3776,DB00678,DB09075,9,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3783,3784,DB00305,DB09075,9,validation,CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(N)=O)C(=O)C(N)=C(C)C1=O,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3796,3797,DB08896,DB09075,9,validation,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3800,3801,DB08827,DB09075,9,validation,FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)C2=C(C=CC=C2)C2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2C2=CC=CC=C12,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3801,3802,DB08820,DB09075,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3802,3803,DB00845,DB09075,9,validation,CC(C)N=C1C=C2N(C3=CC=C(Cl)C=C3)C3=C(C=CC=C3)N=C2C=C1NC1=CC=C(Cl)C=C1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3805,3806,DB00396,DB09075,9,validation,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3807,3808,DB00637,DB09075,9,validation,COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3808,3809,DB08901,DB09075,9,validation,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3809,3810,DB00704,DB09075,9,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=O,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3812,3813,DB06212,DB09075,9,validation,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3813,3814,DB06789,DB09075,12,validation,[H][C@@]12CC[C@](OC(=O)CCCCC)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3814,3815,DB11636,DB09075,12,validation,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3816,3817,DB01431,DB09075,12,validation,[H][C@@]12CC[C@@](O)(CC=C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H],CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3818,3819,DB11619,DB09075,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H],CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3819,3820,DB00378,DB09075,12,validation,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@@]12C,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3831,3832,DB12001,DB09075,9,validation,CCN1CCN(CC2=CC=C(NC3=NC=C(F)C(=N3)C3=CC(F)=C4N=C(C)N(C(C)C)C4=C3)N=C2)CC1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3832,3833,DB08916,DB09075,9,validation,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
3834,3835,DB01600,DB06154,45,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
3839,3840,DB00233,DB06154,45,validation,NC1=CC(O)=C(C=C1)C(O)=O,[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
3848,3849,DB00814,DB06154,45,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
3857,3858,DB00963,DB06154,45,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
3864,3865,DB00569,DB06154,45,validation,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O,[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
3867,3868,DB01254,DB06154,45,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
3872,3873,DB00775,DB06154,45,validation,CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O,[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
3880,3881,DB07615,DB06154,45,validation,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC,[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
3892,3893,DB00946,DB06154,45,validation,CCC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2,[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
3897,3898,DB00768,DB06154,45,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
3898,3899,DB00210,DB06154,45,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
3901,3902,DB06206,DB06154,45,validation,O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3O[C@H](CSCCC(O)=O)[C@@H](O[C@H]4O[C@H](CSCCC(O)=O)[C@@H](O[C@H]5O[C@H](CSCCC(O)=O)[C@@H](O[C@H]6O[C@H](CSCCC(O)=O)[C@@H](O[C@H]7O[C@H](CSCCC(O)=O)[C@@H](O[C@H]8O[C@H](CSCCC(O)=O)[C@@H](O[C@H]9O[C@H](CSCCC(O)=O)[C@@H](O[C@H]1O[C@@H]2CSCCC(O)=O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O,[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
3905,3906,DB13167,DB06154,45,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
3906,3907,DB00586,DB06154,45,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
3910,3911,DB06196,DB06154,45,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
3912,3913,DB00235,DB06154,45,validation,CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1,[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
3919,3920,DB01628,DB06154,45,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
3924,3925,DB01397,DB06154,45,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
3942,3943,DB00337,DB06154,45,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
3947,3948,DB00500,DB06154,45,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
3949,3950,DB08981,DB06154,45,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
3957,3958,DB01240,DB06154,45,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O,[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
3966,3967,DB06730,DB06154,12,validation,CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@]2(O)C#C,[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
3972,3973,DB04573,DB06154,33,validation,[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
3974,3975,DB01357,DB06154,33,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3,[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
3976,3977,DB00890,DB06154,33,validation,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1,[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
3977,3978,DB00898,DB06154,84,validation,CCO,[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
3987,3988,DB11619,DB06154,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H],[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O
3997,3998,DB00915,DB06695,10,validation,NC12CC3CC(CC(C3)C1)C2,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
3998,3999,DB09275,DB06695,8,validation,[K+].[K+].[K+].[Bi+3].OC(=O)CC(O)(CC([O-])=O)C(O)=O.OC(=O)CC(O)(CC([O-])=O)C(O)=O,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4007,4008,DB01390,DB06695,8,validation,[Na+].OC([O-])=O,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4017,4018,DB00590,DB06695,10,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4018,4019,DB00421,DB06695,10,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4020,4021,DB00457,DB06695,10,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4021,4022,DB01136,DB06695,10,validation,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4024,4025,DB01118,DB06695,9,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4031,4032,DB00972,DB06695,45,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4044,4045,DB00773,DB06695,10,validation,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4055,4056,DB00374,DB06695,45,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4056,4057,DB01207,DB06695,45,validation,OC(=O)CCCCO\N=C(\C1=CN=CC=C1)C1=CC(=CC=C1)C(F)(F)F,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4061,4062,DB06737,DB06695,45,validation,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4069,4070,DB08954,DB06695,45,validation,CC(C(O)C1=CC=C(O)C=C1)N1CCC(CC2=CC=CC=C2)CC1,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4074,4075,DB06802,DB06695,45,validation,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4077,4078,DB00469,DB06695,45,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4091,4092,DB00806,DB06695,45,validation,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4092,4093,DB09084,DB06695,45,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4094,4095,DB06206,DB06695,45,validation,O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3O[C@H](CSCCC(O)=O)[C@@H](O[C@H]4O[C@H](CSCCC(O)=O)[C@@H](O[C@H]5O[C@H](CSCCC(O)=O)[C@@H](O[C@H]6O[C@H](CSCCC(O)=O)[C@@H](O[C@H]7O[C@H](CSCCC(O)=O)[C@@H](O[C@H]8O[C@H](CSCCC(O)=O)[C@@H](O[C@H]9O[C@H](CSCCC(O)=O)[C@@H](O[C@H]1O[C@@H]2CSCCC(O)=O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4102,4103,DB00498,DB06695,45,validation,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4109,4110,DB01401,DB06695,45,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4116,4117,DB01009,DB06695,45,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4118,4119,DB00554,DB06695,45,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4130,4131,DB00175,DB06695,10,validation,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4137,4138,DB00735,DB06695,45,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4138,4139,DB11079,DB06695,45,validation,OCCN(CCO)CCO.OC(=O)C1=CC=CC=C1O,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4139,4140,DB00472,DB06695,10,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4146,4147,DB00317,DB06695,10,validation,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4149,4150,DB09070,DB06695,45,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H],CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4150,4151,DB08981,DB06695,45,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4153,4154,DB00266,DB06695,45,validation,OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4154,4155,DB00991,DB06695,45,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4159,4160,DB00176,DB06695,10,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4163,4164,DB01240,DB06695,45,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4165,4166,DB00215,DB06695,10,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4166,4167,DB01242,DB06695,10,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4174,4175,DB01104,DB06695,10,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4180,4181,DB00997,DB06695,10,validation,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4190,4191,DB01263,DB06695,10,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4192,4193,DB13179,DB06695,10,validation,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4197,4198,DB09123,DB06695,12,validation,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H],CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4198,4199,DB01167,DB06695,10,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4199,4200,DB12332,DB06695,10,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4208,4209,DB04855,DB06695,9,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4211,4212,DB00224,DB06695,10,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4215,4216,DB01072,DB06695,10,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4217,4218,DB00921,DB06695,10,validation,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4238,4239,DB04573,DB06695,8,validation,[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4243,4244,DB00877,DB06695,10,validation,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4249,4250,DB00934,DB06695,10,validation,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4257,4258,DB01239,DB06695,10,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4264,4265,DB01086,DB06695,10,validation,CCOC(=O)C1=CC=C(N)C=C1,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4272,4273,DB01259,DB06695,10,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4274,4275,DB08864,DB06695,9,validation,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4275,4276,DB01182,DB06695,10,validation,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4281,4282,DB01023,DB06695,10,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4284,4285,DB01340,DB06695,10,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4285,4286,DB00796,DB06695,10,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4290,4291,DB00790,DB06695,10,validation,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4291,4292,DB08881,DB06695,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4292,4293,DB01103,DB06695,10,validation,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4293,4294,DB00541,DB06695,10,validation,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4294,4295,DB00361,DB06695,10,validation,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4295,4296,DB01204,DB06695,10,validation,OCCNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCCO)C=C1,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4300,4301,DB00570,DB06695,10,validation,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4301,4302,DB06772,DB06695,10,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4302,4303,DB00836,DB06695,10,validation,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4308,4309,DB00669,DB06695,10,validation,CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4315,4316,DB00845,DB06695,10,validation,CC(C)N=C1C=C2N(C3=CC=C(Cl)C=C3)C3=C(C=CC=C3)N=C2C=C1NC1=CC=C(Cl)C=C1,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4327,4328,DB11636,DB06695,12,validation,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4332,4333,DB00378,DB06695,12,validation,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@@]12C,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4333,4334,DB09124,DB06695,12,validation,[H][C@@]12CC[C@](C)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4336,4337,DB11613,DB06695,10,validation,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1[C@@]([H])(C)CC[C@@]1([H])C1=NC2=C(N1)C1=CC3=C(C=C1C=C2)C1=C(CO3)C=C(C=C1)C1=CN=C(N1)[C@]1([H])C[C@]([H])(COC)CN1C(=O)[C@]([H])(N=C(O)OC)C1=CC=CC=C1,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4340,4341,DB00234,DB06695,10,validation,[H][C@@](OC1=CC=CC=C1OCC)(C1=CC=CC=C1)[C@@]1([H])CNCCO1,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1
4348,4349,DB01600,DB00498,45,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4350,4351,DB00908,DB00498,45,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4352,4353,DB00415,DB00498,45,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4353,4354,DB00615,DB00498,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4355,4356,DB01154,DB00498,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4356,4357,DB01045,DB00498,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4364,4365,DB00849,DB00498,6,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4390,4391,DB06739,DB00498,45,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4392,4393,DB09218,DB00498,45,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4395,4396,DB05676,DB00498,45,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4397,4398,DB04951,DB00498,45,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4404,4405,DB09030,DB00498,25,validation,[H]\C(=C(\[H])[C@]1([H])[C@]2([H])[C@@]([H])(C)OC(=O)[C@]2([H])C[C@]2([H])C[C@@]([H])(CC[C@@]12[H])N=C(O)OCC)C1=NC=C(C=C1)C1=CC(F)=CC=C1,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4405,4406,DB00744,DB00498,45,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4406,4407,DB04743,DB00498,45,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4410,4411,DB01399,DB00498,45,validation,OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4416,4417,DB00374,DB00498,45,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4418,4419,DB06412,DB00498,45,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)\C(C[C@]12C)=C/O,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4419,4420,DB00923,DB00498,45,validation,[H][C@]12SCC(CSC3=NN=NN3CC(O)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1CN)C(O)=O,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4428,4429,DB00775,DB00498,45,validation,CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4429,4430,DB00975,DB00498,45,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4434,4435,DB08954,DB00498,45,validation,CC(C(O)C1=CC=C(O)C=C1)N1CCC(CC2=CC=CC=C2)CC1,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4439,4440,DB00795,DB00498,45,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4443,4444,DB06802,DB00498,45,validation,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4444,4445,DB00321,DB00498,45,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4445,4446,DB08887,DB00498,45,validation,CCOC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4447,4448,DB06605,DB00498,45,validation,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4448,4449,DB01039,DB00498,45,validation,CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4451,4452,DB00328,DB00498,45,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
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4455,4456,DB09215,DB00498,45,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4459,4460,DB00210,DB00498,45,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4463,4464,DB09084,DB00498,45,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4467,4468,DB00932,DB00498,45,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4470,4471,DB13167,DB00498,45,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4473,4474,DB12598,DB00498,45,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4474,4475,DB09075,DB00498,45,validation,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4475,4476,DB01060,DB00498,45,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
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4483,4484,DB00465,DB00498,45,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4494,4495,DB09324,DB00498,45,validation,[H][C@@]12CC(=O)N1[C@@]([H])(C(O)=O)C(C)(C)S2(=O)=O,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4496,4497,DB06441,DB00498,45,validation,CSCCNC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(SCCC(F)(F)F)=N1,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4501,4502,DB09212,DB00498,45,validation,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4504,4505,DB00713,DB00498,45,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=CC=CC=C1)C(O)=O,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4505,4506,DB00936,DB00498,45,validation,OC(=O)C1=CC=CC=C1O,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4514,4515,DB01088,DB00498,45,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4515,4516,DB00482,DB00498,45,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4524,4525,DB08984,DB00498,45,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4525,4526,DB00602,DB00498,45,validation,CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)O[C@H](C[C@@H]1OC)O[C@H]1[C@@H](C)\C=C\C=C2/CO[C@@H]3[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]4C[C@@H](C\C=C1/C)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C4)[C@]23O.CC[C@@H](C)[C@H]1O[C@@]2(CC[C@@H]1C)O[C@@H]1C\C=C(C)\[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)C4)[C@@H](OC)C3)[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@@H](C1)C2)[C@]34O,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4531,4532,DB00472,DB00498,45,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
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4550,4551,DB00163,DB00498,45,validation,CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4552,4553,DB01185,DB00498,45,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4557,4558,DB00543,DB00498,45,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4574,4575,DB01607,DB00498,45,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](C(O)=O)C1=CSC=C1)C(O)=O,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4579,4580,DB01327,DB00498,45,validation,[H][C@]12SCC(CSC3=NN=C(C)S3)=C(N1C(=O)[C@H]2NC(=O)CN1C=NN=N1)C(O)=O,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4583,4584,DB00685,DB00498,45,validation,[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4585,4586,DB00641,DB00498,45,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4587,4588,DB01151,DB00498,45,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4589,4590,DB01332,DB00498,45,validation,[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4598,4599,DB00456,DB00498,45,validation,[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CS1)C(O)=O,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4600,4601,DB09320,DB00498,45,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4606,4607,DB04574,DB00498,33,validation,C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4612,4613,DB06710,DB00498,45,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4613,4614,DB01044,DB00498,45,validation,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4617,4618,DB00501,DB00498,45,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4622,4623,DB01241,DB00498,45,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4625,4626,DB01095,DB00498,45,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4626,4627,DB01138,DB00498,5,validation,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4635,4636,DB00196,DB00498,9,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4646,4647,DB00603,DB00498,33,validation,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
4648,4649,DB00367,DB00498,33,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H],O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
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4660,4661,DB09389,DB00498,33,validation,CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
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4762,4763,DB01236,DB04272,45,validation,FCOC(C(F)(F)F)C(F)(F)F,OC(=O)CC(O)(CC(O)=O)C(O)=O
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4774,4775,DB09084,DB04272,45,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,OC(=O)CC(O)(CC(O)=O)C(O)=O
4780,4781,DB00586,DB04272,45,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,OC(=O)CC(O)(CC(O)=O)C(O)=O
4781,4782,DB12598,DB04272,45,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,OC(=O)CC(O)(CC(O)=O)C(O)=O
4788,4789,DB00465,DB04272,45,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,OC(=O)CC(O)(CC(O)=O)C(O)=O
4789,4790,DB00461,DB04272,45,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,OC(=O)CC(O)(CC(O)=O)C(O)=O
4799,4800,DB01009,DB04272,45,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,OC(=O)CC(O)(CC(O)=O)C(O)=O
4803,4804,DB00936,DB04272,45,validation,OC(=O)C1=CC=CC=C1O,OC(=O)CC(O)(CC(O)=O)C(O)=O
4804,4805,DB00939,DB04272,45,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,OC(=O)CC(O)(CC(O)=O)C(O)=O
4808,4809,DB01088,DB04272,45,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,OC(=O)CC(O)(CC(O)=O)C(O)=O
4819,4820,DB00608,DB04272,45,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,OC(=O)CC(O)(CC(O)=O)C(O)=O
4821,4822,DB00500,DB04272,45,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,OC(=O)CC(O)(CC(O)=O)C(O)=O
4822,4823,DB09070,DB04272,45,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H],OC(=O)CC(O)(CC(O)=O)C(O)=O
4825,4826,DB00861,DB04272,45,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,OC(=O)CC(O)(CC(O)=O)C(O)=O
4829,4830,DB01418,DB04272,45,validation,CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O,OC(=O)CC(O)(CC(O)=O)C(O)=O
4836,4837,DB00367,DB04272,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H],OC(=O)CC(O)(CC(O)=O)C(O)=O
4840,4841,DB04573,DB04272,33,validation,[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,OC(=O)CC(O)(CC(O)=O)C(O)=O
4844,4845,DB00890,DB04272,33,validation,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1,OC(=O)CC(O)(CC(O)=O)C(O)=O
4846,4847,DB09211,DB04272,25,validation,CCCC[C@H](C)C[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC\C=C\C(O)=O,OC(=O)CC(O)(CC(O)=O)C(O)=O
4847,4848,DB00396,DB04272,12,validation,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,OC(=O)CC(O)(CC(O)=O)C(O)=O
4849,4850,DB11636,DB04272,12,validation,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C,OC(=O)CC(O)(CC(O)=O)C(O)=O
4850,4851,DB00351,DB04272,12,validation,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C,OC(=O)CC(O)(CC(O)=O)C(O)=O
4852,4853,DB00717,DB04272,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H],OC(=O)CC(O)(CC(O)=O)C(O)=O
4856,4857,DB01600,DB01044,71,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
4861,4862,DB09104,DB01044,0,validation,[OH-].[OH-].[Mg++],COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
4877,4878,DB05676,DB01044,71,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
4880,4881,DB00749,DB01044,71,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
4884,4885,DB00963,DB01044,71,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
4893,4894,DB02709,DB01044,71,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
4896,4897,DB00795,DB01044,71,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
4903,4904,DB09216,DB01044,71,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
4905,4906,DB00768,DB01044,71,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
4911,4912,DB00896,DB01044,25,validation,[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
4916,4917,DB00712,DB01044,71,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
4921,4922,DB01628,DB01044,71,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
4927,4928,DB06786,DB01044,25,validation,[H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
4928,4929,DB00939,DB01044,71,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
4930,4931,DB08880,DB01044,71,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
4933,4934,DB00605,DB01044,71,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
4935,4936,DB00959,DB01044,25,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
4939,4940,DB00735,DB01044,71,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
4943,4944,DB00223,DB01044,25,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
4944,4945,DB08981,DB01044,71,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
4946,4947,DB00547,DB01044,25,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
4951,4952,DB00443,DB01044,25,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
4955,4956,DB00324,DB01044,25,validation,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
4957,4958,DB08905,DB01044,25,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
4973,4974,DB01380,DB01044,25,validation,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
4978,4979,DB00635,DB01044,25,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
4980,4981,DB01234,DB01044,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
4983,4984,DB11921,DB01044,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
4987,4988,DB08970,DB01044,25,validation,[H][C@@]12CC(=C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@]([H])(O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
4991,4992,DB00653,DB01044,8,validation,[Mg++].[O-]S([O-])(=O)=O,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
4993,4994,DB13783,DB01044,71,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
5000,5001,DB01032,DB01044,9,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
5002,5003,DB13231,DB01044,0,validation,[Ca++].CC(O)C([O-])=O.CC(O)C([O-])=O,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
5029,5030,DB01377,DB00817,0,validation,O=[Mg],CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1
5033,5034,DB00972,DB00817,71,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1
5034,5035,DB06736,DB00817,71,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1
5042,5043,DB04951,DB00817,71,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1
5053,5054,DB01250,DB00817,71,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1
5054,5055,DB06737,DB00817,71,validation,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1
5058,5059,DB07615,DB00817,71,validation,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1
5077,5078,DB01014,DB00817,71,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1
5078,5079,DB06196,DB00817,71,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1
5081,5082,DB00461,DB00817,71,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1
5083,5084,DB01401,DB00817,71,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1
5087,5088,DB09212,DB00817,71,validation,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1
5102,5103,DB00735,DB00817,71,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1
5104,5105,DB06725,DB00817,71,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1
5112,5113,DB09095,DB00817,25,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1
5117,5118,DB00588,DB00817,25,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1
5121,5122,DB00663,DB00817,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1
5125,5126,DB00873,DB00817,25,validation,[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1
5130,5131,DB01260,DB00817,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1
5147,5148,DB01130,DB00817,25,validation,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1
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5153,5154,DB00653,DB00817,8,validation,[Mg++].[O-]S([O-])(=O)=O,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1
5156,5157,DB08881,DB00817,31,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1
5158,5159,DB11093,DB00817,0,validation,[Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1
5159,5160,DB13231,DB00817,0,validation,[Ca++].CC(O)C([O-])=O.CC(O)C([O-])=O,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1
5166,5167,DB00658,DB00817,0,validation,NCC=C.ClCC1CO1,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1
5168,5169,DB09147,DB00817,8,validation,[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1
5169,5170,DB09146,DB00817,8,validation,O.O.O.[OH-].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[Na+].[Na+].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1
5172,5173,DB01600,DB01137,71,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5176,5177,DB00915,DB01137,75,validation,NC12CC3CC(CC(C3)C1)C2,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5187,5188,DB08938,DB01137,0,validation,[OH-].[Mg++].[Al+3].[O-]S([O-])(=O)=O,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5188,5189,DB09280,DB01137,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5192,5193,DB00972,DB01137,71,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5193,5194,DB00675,DB01137,75,validation,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5194,5195,DB06736,DB01137,71,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5195,5196,DB06739,DB01137,71,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5199,5200,DB00814,DB01137,71,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5200,5201,DB05676,DB01137,71,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5221,5222,DB07615,DB01137,71,validation,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5223,5224,DB01097,DB01137,71,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5225,5226,DB00321,DB01137,75,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5227,5228,DB01236,DB01137,75,validation,FCOC(C(F)(F)F)C(F)(F)F,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5230,5231,DB00945,DB01137,71,validation,CC(=O)OC1=CC=CC=C1C(O)=O,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5232,5233,DB09215,DB01137,71,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5237,5238,DB01050,DB01137,71,validation,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5240,5241,DB00586,DB01137,71,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5241,5242,DB12598,DB01137,71,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5243,5244,DB06196,DB01137,71,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5245,5246,DB00712,DB01137,71,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5248,5249,DB09288,DB01137,71,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5252,5253,DB01009,DB01137,71,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5256,5257,DB06786,DB01137,25,validation,[H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5257,5258,DB00939,DB01137,71,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5258,5259,DB06781,DB01137,25,validation,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5264,5265,DB08439,DB01137,71,validation,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5265,5266,DB00959,DB01137,25,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5270,5271,DB00608,DB01137,75,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5273,5274,DB00500,DB01137,71,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5277,5278,DB08981,DB01137,71,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5279,5280,DB00543,DB01137,75,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5287,5288,DB00443,DB01137,25,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5296,5297,DB08905,DB01137,25,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5299,5300,DB13158,DB01137,25,validation,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5304,5305,DB00687,DB01137,25,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5308,5309,DB01260,DB01137,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5310,5311,DB00655,DB01137,25,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5312,5313,DB00846,DB01137,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)CC[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5321,5322,DB00838,DB01137,25,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5324,5325,DB02187,DB01137,25,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5327,5328,DB01222,DB01137,25,validation,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5332,5333,DB00738,DB01137,75,validation,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5336,5337,DB00834,DB01137,75,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
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5345,5346,DB01026,DB01137,75,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5346,5347,DB00502,DB01137,75,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5351,5352,DB04953,DB01137,75,validation,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5355,5356,DB00363,DB01137,75,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5360,5361,DB01075,DB01137,75,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5363,5364,DB00364,DB01137,8,validation,O[Al](O)OS(=O)(=O)OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5364,5365,DB00656,DB01137,75,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5365,5366,DB00531,DB01137,17,validation,ClCCN(CCCl)P1(=O)NCCCO1,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5372,5373,DB00934,DB01137,75,validation,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5373,5374,DB00753,DB01137,75,validation,FC(F)OC(Cl)C(F)(F)F,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5378,5379,DB01623,DB01137,75,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5394,5395,DB00691,DB01137,75,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5395,5396,DB00743,DB01137,75,validation,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5399,5400,DB00808,DB01137,75,validation,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5400,5401,DB08912,DB01137,75,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5406,5407,DB06699,DB01137,75,validation,CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=C(NC(N)=O)C=C1)NC(=O)[C@H](CC1=CC=C(NC(=O)[C@@H]2CC(=O)NC(=O)N2)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CC=CN=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC=C2C=CC=CC2=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5407,5408,DB09083,DB01137,75,validation,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5413,5414,DB01274,DB01137,75,validation,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5416,5417,DB00938,DB01137,75,validation,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5417,5418,DB00757,DB01137,75,validation,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5420,5421,DB00537,DB01137,75,validation,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5424,5425,DB01229,DB01137,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5425,5426,DB00881,DB01137,8,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5426,5427,DB11730,DB01137,31,validation,CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(C=N3)N3CCNCC3)N=C2N1C1CCCC1,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5430,5431,DB01032,DB01137,9,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5443,5444,DB01078,DB01137,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5447,5448,DB01592,DB01137,8,validation,[Fe],C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
5456,5457,DB01370,DB00685,0,validation,[Al],[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O
5458,5459,DB06724,DB00685,0,validation,[Ca++].[O-]C([O-])=O,[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O
5459,5460,DB06723,DB00685,0,validation,[OH-].[OH-].[OH-].[Al+3],[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O
5463,5464,DB01390,DB00685,0,validation,[Na+].OC([O-])=O,[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O
5464,5465,DB08938,DB00685,0,validation,[OH-].[Mg++].[Al+3].[O-]S([O-])(=O)=O,[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O
5470,5471,DB09218,DB00685,71,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O
5474,5475,DB00573,DB00685,71,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O
5475,5476,DB04951,DB00685,71,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O
5486,5487,DB01250,DB00685,71,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O,[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O
5491,5492,DB07615,DB00685,71,validation,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC,[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O
5496,5497,DB00328,DB00685,71,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O
5500,5501,DB09215,DB00685,71,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O
5522,5523,DB00936,DB00685,71,validation,OC(=O)C1=CC=CC=C1O,[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O
5533,5534,DB03585,DB00685,71,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O
5545,5546,DB09095,DB00685,25,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O
5551,5552,DB00324,DB00685,25,validation,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O
5562,5563,DB00394,DB00685,25,validation,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O
5569,5570,DB01380,DB00685,25,validation,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O
5572,5573,DB00288,DB00685,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O,[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O
5579,5580,DB11921,DB00685,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O,[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O
5584,5585,DB00180,DB00685,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O
5600,5601,DB00258,DB00685,0,validation,[Ca++].CC([O-])=O.CC([O-])=O,[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O
5607,5608,DB01092,DB00685,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O
5610,5611,DB09147,DB00685,8,validation,[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O,[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O
5620,5621,DB06724,DB00779,0,validation,[Ca++].[O-]C([O-])=O,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5623,5624,DB09281,DB00779,0,validation,[Mg++].[Mg++].[O-][Si](=O)O[Si]([O-])([O-])O[Si]([O-])=O,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5630,5631,DB06739,DB00779,71,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5634,5635,DB00814,DB00779,71,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5635,5636,DB05676,DB00779,71,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5641,5642,DB04743,DB00779,71,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5644,5645,DB01435,DB00779,71,validation,CN1N(C(=O)C=C1C)C1=CC=CC=C1,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5645,5646,DB00870,DB00779,71,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5649,5650,DB06737,DB00779,71,validation,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5651,5652,DB02709,DB00779,71,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5652,5653,DB04552,DB00779,71,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5654,5655,DB00795,DB00779,71,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5658,5659,DB00328,DB00779,71,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5659,5660,DB00179,DB00779,71,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5662,5663,DB09215,DB00779,71,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5667,5668,DB01050,DB00779,71,validation,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5670,5671,DB00586,DB00779,71,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5671,5672,DB12598,DB00779,71,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5684,5685,DB00936,DB00779,71,validation,OC(=O)C1=CC=CC=C1O,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5686,5687,DB00939,DB00779,71,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5687,5688,DB06781,DB00779,25,validation,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5689,5690,DB00244,DB00779,71,validation,NC1=CC(C(O)=O)=C(O)C=C1,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5693,5694,DB00959,DB00779,25,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5696,5697,DB00337,DB00779,71,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5706,5707,DB09091,DB00779,25,validation,[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5707,5708,DB09095,DB00779,25,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5708,5709,DB01384,DB00779,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5710,5711,DB00591,DB00779,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5711,5712,DB01013,DB00779,25,validation,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5718,5719,DB13158,DB00779,25,validation,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5724,5725,DB00394,DB00779,25,validation,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5730,5731,DB00253,DB00779,25,validation,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5731,5732,DB01380,DB00779,25,validation,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5735,5736,DB00764,DB00779,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5737,5738,DB00838,DB00779,25,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5739,5740,DB00741,DB00779,25,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5751,5752,DB13783,DB00779,71,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5764,5765,DB11126,DB00779,0,validation,[Ca++].[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O.[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5769,5770,DB01092,DB00779,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
5777,5778,DB00821,DB01059,71,validation,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5778,5779,DB09275,DB01059,0,validation,[K+].[K+].[K+].[Bi+3].OC(=O)CC(O)(CC([O-])=O)C(O)=O.OC(=O)CC(O)(CC([O-])=O)C(O)=O,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5780,5781,DB01370,DB01059,0,validation,[Al],CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5784,5785,DB13595,DB01059,0,validation,O.[Mg++].[Al+3].[Al+3].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-],CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5785,5786,DB09281,DB01059,0,validation,[Mg++].[Mg++].[O-][Si](=O)O[Si]([O-])([O-])O[Si]([O-])=O,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5796,5797,DB00814,DB01059,71,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5807,5808,DB00870,DB01059,71,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5808,5809,DB00784,DB01059,71,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5809,5810,DB08991,DB01059,71,validation,COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5814,5815,DB04552,DB01059,71,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5822,5823,DB00945,DB01059,71,validation,CC(=O)OC1=CC=CC=C1C(O)=O,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5824,5825,DB09215,DB01059,71,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5829,5830,DB01050,DB01059,71,validation,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5834,5835,DB01014,DB01059,71,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5835,5836,DB06196,DB01059,71,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5840,5841,DB01401,DB01059,71,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5852,5853,DB00482,DB01059,71,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5855,5856,DB00959,DB01059,25,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5863,5864,DB00223,DB01059,25,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5874,5875,DB00588,DB01059,25,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5899,5900,DB00838,DB01059,25,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5900,5901,DB01234,DB01059,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5902,5903,DB02187,DB01059,25,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5911,5912,DB00364,DB01059,8,validation,O[Al](O)OS(=O)(=O)OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5913,5914,DB00653,DB01059,8,validation,[Mg++].[O-]S([O-])(=O)=O,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5916,5917,DB00248,DB01059,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5932,5933,DB13142,DB01059,0,validation,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O[Ca]OC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CO,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5933,5934,DB01164,DB01059,0,validation,[Cl-].[Cl-].[Ca++],CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5935,5936,DB00326,DB01059,0,validation,[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5939,5940,DB01396,DB01059,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5940,5941,DB01078,DB01059,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5945,5946,DB09147,DB01059,8,validation,[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
5956,5957,DB06723,DB00467,0,validation,[OH-].[OH-].[OH-].[Al+3],CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1
5958,5959,DB09281,DB00467,0,validation,[Mg++].[Mg++].[O-][Si](=O)O[Si]([O-])([O-])O[Si]([O-])=O,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1
5963,5964,DB00972,DB00467,71,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1
5969,5970,DB00814,DB00467,71,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1
5972,5973,DB04951,DB00467,71,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1
5978,5979,DB01399,DB00467,71,validation,OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1
5981,5982,DB00784,DB00467,71,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1
5998,5999,DB00768,DB00467,71,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1
6006,6007,DB12598,DB00467,71,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1
6009,6010,DB00712,DB00467,71,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1
6012,6013,DB09288,DB00467,71,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1
6014,6015,DB01628,DB00467,71,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1
6015,6016,DB01397,DB00467,8,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1
6020,6021,DB06786,DB00467,25,validation,[H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1
6024,6025,DB00244,DB00467,71,validation,NC1=CC(C(O)=O)=C(O)C=C1,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1
6028,6029,DB00959,DB00467,25,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1
6034,6035,DB06725,DB00467,71,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1
6041,6042,DB09091,DB00467,25,validation,[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1
6043,6044,DB01384,DB00467,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1
6045,6046,DB00591,DB00467,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1
6048,6049,DB00324,DB00467,25,validation,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1
6049,6050,DB08906,DB00467,25,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1
6051,6052,DB00663,DB00467,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1
6059,6060,DB00394,DB00467,25,validation,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1
6098,6099,DB00326,DB00467,0,validation,[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1
6099,6100,DB11126,DB00467,0,validation,[Ca++].[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O.[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1
6104,6105,DB01092,DB00467,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1
6106,6107,DB01592,DB00467,8,validation,[Fe],CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1
6113,6114,DB09275,DB04576,0,validation,[K+].[K+].[K+].[Bi+3].OC(=O)CC(O)(CC([O-])=O)C(O)=O.OC(=O)CC(O)(CC([O-])=O)C(O)=O,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6120,6121,DB09281,DB04576,0,validation,[Mg++].[Mg++].[O-][Si](=O)O[Si]([O-])([O-])O[Si]([O-])=O,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6122,6123,DB01390,DB04576,0,validation,[Na+].OC([O-])=O,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6129,6130,DB09218,DB04576,71,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6131,6132,DB00814,DB04576,71,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6134,6135,DB04951,DB04576,71,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6137,6138,DB00744,DB04576,71,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6138,6139,DB04743,DB04576,71,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6142,6143,DB00870,DB04576,71,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6144,6145,DB08991,DB04576,71,validation,COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6149,6150,DB04552,DB04576,71,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6152,6153,DB01097,DB04576,71,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6155,6156,DB00328,DB04576,71,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6163,6164,DB08797,DB04576,71,validation,NC(=O)C1=CC=CC=C1O,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6164,6165,DB01050,DB04576,71,validation,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6166,6167,DB00896,DB04576,25,validation,[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6167,6168,DB00586,DB04576,71,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6170,6171,DB06196,DB04576,71,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6177,6178,DB01397,DB04576,8,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6178,6179,DB01009,DB04576,71,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6186,6187,DB00244,DB04576,71,validation,NC1=CC(C(O)=O)=C(O)C=C1,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6187,6188,DB00482,DB04576,71,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6198,6199,DB00223,DB04576,25,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6200,6201,DB00861,DB04576,71,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6209,6210,DB00588,DB04576,25,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6213,6214,DB00663,DB04576,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6214,6215,DB00860,DB04576,25,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6216,6217,DB04574,DB04576,25,validation,C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6218,6219,DB01047,DB04576,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6223,6224,DB01410,DB04576,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6225,6226,DB00846,DB04576,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)CC[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6227,6228,DB00253,DB04576,25,validation,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6229,6230,DB00620,DB04576,25,validation,[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6231,6232,DB00288,DB04576,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6234,6235,DB00838,DB04576,25,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6239,6240,DB01130,DB04576,25,validation,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6240,6241,DB01222,DB04576,25,validation,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6246,6247,DB00653,DB04576,8,validation,[Mg++].[O-]S([O-])(=O)=O,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6247,6248,DB00390,DB04576,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6248,6249,DB13783,DB04576,71,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6253,6254,DB06772,DB04576,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6259,6260,DB00258,DB04576,0,validation,[Ca++].CC([O-])=O.CC([O-])=O,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6266,6267,DB01092,DB04576,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6270,6271,DB09146,DB04576,8,validation,O.O.O.[OH-].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[Na+].[Na+].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6272,6273,DB09267,DB04576,8,validation,[Sr++].[Sr++].[O-]C(=O)CN(CC([O-])=O)C1=C(C#N)C(CC([O-])=O)=C(S1)C([O-])=O,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O
6273,6274,DB01600,DB01155,71,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
6277,6278,DB00915,DB01155,75,validation,NC12CC3CC(CC(C3)C1)C2,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
6280,6281,DB01370,DB01155,0,validation,[Al],CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
6287,6288,DB01390,DB01155,0,validation,[Na+].OC([O-])=O,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
6293,6294,DB00675,DB01155,75,validation,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
6296,6297,DB00812,DB01155,71,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
6298,6299,DB00788,DB01155,71,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
6301,6302,DB00573,DB01155,71,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
6303,6304,DB00749,DB01155,71,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
6304,6305,DB01283,DB01155,71,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
6305,6306,DB00744,DB01155,71,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
6307,6308,DB00963,DB01155,71,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
6313,6314,DB00784,DB01155,71,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
6315,6316,DB08991,DB01155,71,validation,COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
6327,6328,DB01236,DB01155,75,validation,FCOC(C(F)(F)F)C(F)(F)F,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
6328,6329,DB00328,DB01155,71,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
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6331,6332,DB09216,DB01155,71,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
6339,6340,DB00896,DB01155,25,validation,[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
6342,6343,DB01014,DB01155,71,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
6344,6345,DB02546,DB01155,75,validation,ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
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6374,6375,DB00726,DB01155,75,validation,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
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6454,6455,DB01072,DB01155,75,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
6459,6460,DB00420,DB01155,75,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
6464,6465,DB00364,DB01155,8,validation,O[Al](O)OS(=O)(=O)OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
6477,6478,DB00818,DB01155,75,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
6486,6487,DB00927,DB01155,75,validation,NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
6489,6490,DB00916,DB01155,75,validation,CC1=NC=C(N1CCO)[N+]([O-])=O,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
6494,6495,DB09082,DB01155,75,validation,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
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6524,6525,DB01248,DB01155,25,validation,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
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6531,6532,DB00258,DB01155,0,validation,[Ca++].CC([O-])=O.CC([O-])=O,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
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6547,6548,DB09275,DB00487,0,validation,[K+].[K+].[K+].[Bi+3].OC(=O)CC(O)(CC([O-])=O)C(O)=O.OC(=O)CC(O)(CC([O-])=O)C(O)=O,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1
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6550,6551,DB09104,DB00487,0,validation,[OH-].[OH-].[Mg++],CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1
6552,6553,DB06723,DB00487,0,validation,[OH-].[OH-].[OH-].[Al+3],CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1
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6626,6627,DB03585,DB00487,71,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1
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6692,6693,DB01164,DB00487,0,validation,[Cl-].[Cl-].[Ca++],CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1
6699,6700,DB00511,DB00487,16,validation,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1
6705,6706,DB06792,DB00487,8,validation,[La+3].[La+3].[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1
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6718,6719,DB01390,DB01208,0,validation,[Na+].OC([O-])=O,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
6723,6724,DB06736,DB01208,71,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
6729,6730,DB05676,DB01208,71,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
6733,6734,DB01283,DB01208,71,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
6741,6742,DB08991,DB01208,71,validation,COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
6742,6743,DB01250,DB01208,71,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
6746,6747,DB04552,DB01208,71,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
6752,6753,DB00328,DB01208,71,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
6759,6760,DB09084,DB01208,71,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
6770,6771,DB00461,DB01208,71,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
6773,6774,DB01628,DB01208,71,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
6779,6780,DB06786,DB01208,25,validation,[H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
6787,6788,DB00959,DB01208,25,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
6793,6794,DB06725,DB01208,71,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
6794,6795,DB00500,DB01208,71,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
6797,6798,DB00861,DB01208,71,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
6799,6800,DB00991,DB01208,71,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
6800,6801,DB09091,DB01208,25,validation,[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
6801,6802,DB09095,DB01208,25,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
6804,6805,DB00591,DB01208,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
6807,6808,DB00324,DB01208,25,validation,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
6808,6809,DB08906,DB01208,25,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
6810,6811,DB00663,DB01208,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
6812,6813,DB13158,DB01208,25,validation,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
6817,6818,DB00240,DB01208,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
6828,6829,DB00288,DB01208,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
6832,6833,DB01234,DB01208,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
6833,6834,DB00741,DB01208,25,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
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6846,6847,DB13783,DB01208,71,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
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6857,6858,DB01164,DB01208,0,validation,[Cl-].[Cl-].[Ca++],C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
6858,6859,DB00258,DB01208,0,validation,[Ca++].CC([O-])=O.CC([O-])=O,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
6863,6864,DB01078,DB01208,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
6869,6870,DB09146,DB01208,8,validation,O.O.O.[OH-].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[Na+].[Na+].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
6882,6883,DB01377,DB00827,0,validation,O=[Mg],CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12
6888,6889,DB06739,DB00827,71,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12
6910,6911,DB04552,DB00827,71,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12
6917,6918,DB00179,DB00827,71,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12
6919,6920,DB09216,DB00827,71,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12
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7365,7366,DB01600,DB00903,37,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7367,7368,DB01037,DB00903,25,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7369,7370,DB00780,DB00903,25,validation,NNCCC1=CC=CC=C1,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7376,7377,DB01320,DB00903,37,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7402,7403,DB05676,DB00903,37,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7406,7407,DB01283,DB00903,37,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7411,7412,DB01435,DB00903,37,validation,CN1N(C(=O)C=C1C)C1=CC=CC=C1,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7420,7421,DB09543,DB00903,37,validation,COC(=O)C1=CC=CC=C1O,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7440,7441,DB00586,DB00903,37,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7441,7442,DB12598,DB00903,37,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7442,7443,DB01014,DB00903,37,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7447,7448,DB09288,DB00903,37,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7449,7450,DB01628,DB00903,37,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7450,7451,DB01397,DB00903,37,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7459,7460,DB00244,DB00903,37,validation,NC1=CC(C(O)=O)=C(O)C=C1,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7461,7462,DB00482,DB00903,37,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7462,7463,DB00605,DB00903,37,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7465,7466,DB00959,DB00903,64,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7466,7467,DB08984,DB00903,37,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7471,7472,DB00608,DB00903,37,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7483,7484,DB00591,DB00903,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7485,7486,DB01242,DB00903,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7486,7487,DB00458,DB00903,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7493,7494,DB00860,DB00903,64,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7497,7498,DB01047,DB00903,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7502,7503,DB01410,DB00903,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7504,7505,DB00846,DB00903,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)CC[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7505,7506,DB00596,DB00903,64,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7506,7507,DB00253,DB00903,64,validation,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7510,7511,DB01708,DB00903,64,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@]([H])(O)CC[C@]12C,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7513,7514,DB00635,DB00903,64,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7517,7518,DB02187,DB00903,64,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7518,7519,DB11921,DB00903,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7521,7522,DB08971,DB00903,64,validation,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7561,7562,DB00295,DB00903,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7570,7571,DB00899,DB00903,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7575,7576,DB00679,DB00903,25,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7605,7606,DB01001,DB00903,64,validation,CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7609,7610,DB00938,DB00903,64,validation,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7613,7614,DB00436,DB00903,25,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7614,7615,DB00310,DB00903,25,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7622,7623,DB09235,DB00903,25,validation,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7628,7629,DB06262,DB00903,64,validation,N[C@@H]([C@H](O)C1=CC(O)=C(O)C=C1)C(O)=O,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7629,7630,DB04948,DB00903,25,validation,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7631,7632,DB13783,DB00903,12,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7633,7634,DB01282,DB00903,25,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7659,7660,DB00797,DB00903,25,validation,C(C1=NCCN1)C1=CC=CC=C1,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7671,7672,DB00563,DB00903,12,validation,CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7672,7673,DB01032,DB00903,25,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7684,7685,DB00221,DB00903,64,validation,CCC(NC(C)C)C(O)C1=CC(O)=C(O)C=C1,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1
7687,7688,DB00821,DB00695,37,validation,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7698,7699,DB01174,DB00695,66,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7703,7704,DB00474,DB00695,66,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7706,7707,DB00590,DB00695,25,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7709,7710,DB00457,DB00695,25,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7714,7715,DB01024,DB00695,37,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7718,7719,DB00812,DB00695,37,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7729,7730,DB00963,DB00695,37,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7732,7733,DB00870,DB00695,37,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7750,7751,DB09216,DB00695,37,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7753,7754,DB00210,DB00695,37,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7755,7756,DB00661,DB00695,25,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7763,7764,DB06196,DB00695,37,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7765,7766,DB00465,DB00695,37,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7774,7775,DB00936,DB00695,37,validation,OC(=O)C1=CC=CC=C1O,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7776,7777,DB00939,DB00695,37,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7778,7779,DB08880,DB00695,37,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7782,7783,DB00605,DB00695,37,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7786,7787,DB08984,DB00695,37,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7790,7791,DB11079,DB00695,37,validation,OCCN(CCO)CCO.OC(=O)C1=CC=CC=C1O,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7792,7793,DB06725,DB00695,37,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7795,7796,DB08981,DB00695,37,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7808,7809,DB00588,DB00695,64,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7809,7810,DB00324,DB00695,64,validation,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7811,7812,DB08905,DB00695,64,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7819,7820,DB00240,DB00695,64,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7820,7821,DB00394,DB00695,64,validation,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7821,7822,DB01260,DB00695,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7822,7823,DB01410,DB00695,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7824,7825,DB00846,DB00695,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)CC[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7825,7826,DB00596,DB00695,64,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7837,7838,DB02187,DB00695,64,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7838,7839,DB11921,DB00695,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7839,7840,DB01130,DB00695,64,validation,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7844,7845,DB01408,DB00695,64,validation,CN(C)C(=O)OC1=CC(=CC(OC(=O)N(C)C)=C1)C(O)CNC(C)(C)C,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7851,7852,DB01580,DB00695,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7852,7853,DB04846,DB00695,64,validation,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7856,7857,DB00521,DB00695,25,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7860,7861,DB00188,DB00695,25,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7866,7867,DB00622,DB00695,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7895,7896,DB00679,DB00695,25,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7899,7900,DB00818,DB00695,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7900,7901,DB00813,DB00695,25,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7911,7912,DB01081,DB00695,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7912,7913,DB00854,DB00695,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7927,7928,DB00774,DB00695,25,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7928,7929,DB00232,DB00695,25,validation,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7931,7932,DB00524,DB00695,25,validation,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7932,7933,DB09227,DB00695,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7937,7938,DB09236,DB00695,25,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7938,7939,DB09235,DB00695,25,validation,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7949,7950,DB00796,DB00695,30,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7950,7951,DB00275,DB00695,25,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7973,7974,DB00678,DB00695,25,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7983,7984,DB01064,DB00695,64,validation,CC(C)NCC(O)C1=CC(O)=C(O)C=C1,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7989,7990,DB13139,DB00695,64,validation,CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
7994,7995,DB01600,DB00887,37,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8004,8005,DB01320,DB00887,37,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8005,8006,DB00794,DB00887,66,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8013,8014,DB00599,DB00887,66,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8016,8017,DB00706,DB00887,25,validation,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8024,8025,DB06736,DB00887,37,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8025,8026,DB06739,DB00887,37,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8031,8032,DB00573,DB00887,37,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8034,8035,DB01283,DB00887,37,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8039,8040,DB01435,DB00887,37,validation,CN1N(C(=O)C=C1C)C1=CC=CC=C1,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8046,8047,DB02709,DB00887,37,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8054,8055,DB01236,DB00887,25,validation,FCOC(C(F)(F)F)C(F)(F)F,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8058,8059,DB09216,DB00887,37,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8059,8060,DB09215,DB00887,37,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8060,8061,DB00768,DB00887,37,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8062,8063,DB09084,DB00887,37,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8063,8064,DB00661,DB00887,25,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8068,8069,DB00586,DB00887,37,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8072,8073,DB00712,DB00887,37,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8074,8075,DB00461,DB00887,37,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8075,8076,DB09288,DB00887,37,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8076,8077,DB01401,DB00887,37,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8079,8080,DB01009,DB00887,37,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8088,8089,DB01088,DB00887,25,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8097,8098,DB00735,DB00887,37,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8108,8109,DB09095,DB00887,64,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8109,8110,DB01384,DB00887,64,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8110,8111,DB00443,DB00887,64,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8111,8112,DB00591,DB00887,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8117,8118,DB00324,DB00887,64,validation,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8121,8122,DB00860,DB00887,64,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8132,8133,DB00846,DB00887,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)CC[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8134,8135,DB00253,DB00887,64,validation,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8139,8140,DB00288,DB00887,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8142,8143,DB00838,DB00887,64,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8156,8157,DB00335,DB00887,25,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8160,8161,DB01580,DB00887,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8170,8171,DB00270,DB00887,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8177,8178,DB00477,DB00887,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8178,8179,DB06712,DB00887,25,validation,COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8181,8182,DB06204,DB00887,25,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8185,8186,DB01466,DB00887,25,validation,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8193,8194,DB09286,DB00887,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8195,8196,DB00206,DB00887,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8196,8197,DB00708,DB00887,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8204,8205,DB01192,DB00887,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8216,8217,DB00633,DB00887,25,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8219,8220,DB01081,DB00887,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8220,8221,DB00854,DB00887,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8222,8223,DB01159,DB00887,25,validation,FC(F)(F)C(Cl)Br,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8223,8224,DB00214,DB00887,25,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8225,8226,DB09080,DB00887,64,validation,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8226,8227,DB00691,DB00887,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8240,8241,DB00436,DB00887,25,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8251,8252,DB00528,DB00887,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8259,8260,DB09292,DB00887,25,validation,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8260,8261,DB01282,DB00887,25,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8269,8270,DB00722,DB00887,25,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8274,8275,DB00594,DB00887,25,validation,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8282,8283,DB05271,DB00887,25,validation,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8288,8289,DB00413,DB00887,25,validation,CCCN[C@H]1CCC2=C(C1)SC(N)=N2,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8305,8306,DB00397,DB00887,64,validation,C[C@@H](N)[C@@H](O)C1=CC=CC=C1,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8306,8307,DB00841,DB00887,64,validation,CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O
8317,8318,DB01247,DB00594,25,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8323,8324,DB01174,DB00594,66,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8324,8325,DB00312,DB00594,66,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8329,8330,DB01355,DB00594,66,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8337,8338,DB00972,DB00594,34,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8344,8345,DB05676,DB00594,34,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8349,8350,DB00744,DB00594,34,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8360,8361,DB02709,DB00594,34,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8365,8366,DB06802,DB00594,34,validation,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8369,8370,DB00179,DB00594,34,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8371,8372,DB09216,DB00594,34,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8374,8375,DB00210,DB00594,34,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8385,8386,DB00461,DB00594,34,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8393,8394,DB00936,DB00594,34,validation,OC(=O)C1=CC=CC=C1O,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8394,8395,DB00939,DB00594,34,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8395,8396,DB08880,DB00594,34,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8397,8398,DB01088,DB00594,25,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8402,8403,DB08984,DB00594,34,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8420,8421,DB00489,DB00594,25,validation,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8421,8422,DB00264,DB00594,25,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8452,8453,DB09286,DB00594,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8456,8457,DB06738,DB00594,25,validation,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8457,8458,DB00899,DB00594,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8467,8468,DB00813,DB00594,25,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8474,8475,DB11609,DB00594,25,validation,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8475,8476,DB00647,DB00594,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8476,8477,DB00497,DB00594,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8483,8484,DB00714,DB00594,25,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8488,8489,DB00524,DB00594,25,validation,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8493,8494,DB09232,DB00594,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8497,8498,DB00528,DB00594,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8503,8504,DB00796,DB00594,30,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8517,8518,DB00700,DB00594,60,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8520,8521,DB00800,DB00594,25,validation,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8525,8526,DB00692,DB00594,25,validation,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8527,8528,DB00178,DB00594,25,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
8535,8536,DB00805,DB08807,51,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1
8540,8541,DB01045,DB08807,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1
8545,8546,DB00849,DB08807,8,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1
8549,8550,DB00474,DB08807,8,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1
8554,8555,DB00688,DB08807,34,validation,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1
8556,8557,DB00972,DB08807,34,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1
8558,8559,DB06739,DB08807,34,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1
8563,8564,DB05676,DB08807,34,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1
8568,8569,DB00744,DB08807,34,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1
8572,8573,DB01435,DB08807,34,validation,CN1N(C(=O)C=C1C)C1=CC=CC=C1,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1
8578,8579,DB00975,DB08807,51,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1
8580,8581,DB04552,DB08807,34,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1
8582,8583,DB00795,DB08807,34,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1
8584,8585,DB06802,DB08807,34,validation,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1
8588,8589,DB00945,DB08807,34,validation,CC(=O)OC1=CC=CC=C1C(O)=O,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1
8602,8603,DB00712,DB08807,34,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1
8604,8605,DB00461,DB08807,34,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1
8611,8612,DB00554,DB08807,34,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1
8615,8616,DB00244,DB08807,34,validation,NC1=CC(C(O)=O)=C(O)C=C1,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1
8622,8623,DB00337,DB08807,34,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1
8626,8627,DB00608,DB08807,5,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1
8649,8650,DB00831,DB08807,66,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1
8661,8662,DB00623,DB08807,66,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1
8665,8666,DB00633,DB08807,50,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1
8667,8668,DB00697,DB08807,50,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1
8669,8670,DB00358,DB08807,51,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1
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8715,8716,DB01168,DB00866,66,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,CC(C)NCC(O)COC1=CC=CC=C1CC=C
8718,8719,DB00182,DB00866,66,validation,CC(N)CC1=CC=CC=C1,CC(C)NCC(O)COC1=CC=CC=C1CC=C
8720,8721,DB01247,DB00866,66,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CC(C)NCC(O)COC1=CC=CC=C1CC=C
8723,8724,DB00780,DB00866,66,validation,NNCCC1=CC=CC=C1,CC(C)NCC(O)COC1=CC=CC=C1CC=C
8727,8728,DB00614,DB00866,66,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CC(C)NCC(O)COC1=CC=CC=C1CC=C
8729,8730,DB00483,DB00866,51,validation,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC,CC(C)NCC(O)COC1=CC=CC=C1CC=C
8730,8731,DB00657,DB00866,66,validation,CNC1(C)C2CCC(C2)C1(C)C,CC(C)NCC(O)COC1=CC=CC=C1CC=C
8734,8735,DB01626,DB00866,66,validation,CN(CC#C)CC1=CC=CC=C1,CC(C)NCC(O)COC1=CC=CC=C1CC=C
8739,8740,DB00312,DB00866,8,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CC(C)NCC(O)COC1=CC=CC=C1CC=C
8740,8741,DB00238,DB00866,5,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CC(C)NCC(O)COC1=CC=CC=C1CC=C
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8810,8811,DB09288,DB00866,34,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,CC(C)NCC(O)COC1=CC=CC=C1CC=C
8811,8812,DB01401,DB00866,34,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,CC(C)NCC(O)COC1=CC=CC=C1CC=C
8812,8813,DB01628,DB00866,34,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,CC(C)NCC(O)COC1=CC=CC=C1CC=C
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8830,8831,DB00735,DB00866,34,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,CC(C)NCC(O)COC1=CC=CC=C1CC=C
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8839,8840,DB00468,DB00866,66,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CC(C)NCC(O)COC1=CC=CC=C1CC=C
8844,8845,DB00458,DB00866,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CC(C)NCC(O)COC1=CC=CC=C1CC=C
8847,8848,DB00501,DB00866,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CC(C)NCC(O)COC1=CC=CC=C1CC=C
8848,8849,DB01104,DB00866,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CC(C)NCC(O)COC1=CC=CC=C1CC=C
8851,8852,DB04896,DB00866,9,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=CC=C1CC=C
8852,8853,DB00280,DB00866,51,validation,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C,CC(C)NCC(O)COC1=CC=CC=C1CC=C
8853,8854,DB00571,DB00866,66,validation,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12,CC(C)NCC(O)COC1=CC=CC=C1CC=C
8854,8855,DB00335,DB00866,66,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,CC(C)NCC(O)COC1=CC=CC=C1CC=C
8857,8858,DB00612,DB00866,66,validation,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1,CC(C)NCC(O)COC1=CC=CC=C1CC=C
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8867,8868,DB00333,DB00866,5,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=CC=C1CC=C
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8898,8899,DB00420,DB00866,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CC(C)NCC(O)COC1=CC=CC=C1CC=C
8901,8902,DB00169,DB00866,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CC(C)NCC(O)COC1=CC=CC=C1CC=C
8911,8912,DB00802,DB00866,51,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,CC(C)NCC(O)COC1=CC=CC=C1CC=C
8913,8914,DB00433,DB00866,66,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CC(C)NCC(O)COC1=CC=CC=C1CC=C
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8931,8932,DB00214,DB00866,66,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,CC(C)NCC(O)COC1=CC=CC=C1CC=C
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8942,8943,DB01400,DB00866,51,validation,CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C,CC(C)NCC(O)COC1=CC=CC=C1CC=C
8949,8950,DB00808,DB00866,66,validation,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O,CC(C)NCC(O)COC1=CC=CC=C1CC=C
8953,8954,DB00774,DB00866,66,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,CC(C)NCC(O)COC1=CC=CC=C1CC=C
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8960,8961,DB00401,DB00866,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C,CC(C)NCC(O)COC1=CC=CC=C1CC=C
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8993,8994,DB00178,DB00866,66,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,CC(C)NCC(O)COC1=CC=CC=C1CC=C
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9025,9026,DB01367,DB00571,66,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9029,9030,DB00752,DB00571,5,validation,NC1CC1C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9031,9032,DB09245,DB00571,66,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
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9100,9101,DB09216,DB00571,34,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9111,9112,DB12598,DB00571,34,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
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9126,9127,DB00936,DB00571,34,validation,OC(=O)C1=CC=CC=C1O,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9151,9152,DB01242,DB00571,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9163,9164,DB04896,DB00571,9,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9167,9168,DB00489,DB00571,25,validation,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9170,9171,DB00373,DB00571,25,validation,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9171,9172,DB00521,DB00571,25,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9172,9173,DB00195,DB00571,25,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9178,9179,DB00484,DB00571,46,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9180,9181,DB06267,DB00571,46,validation,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9182,9183,DB00333,DB00571,5,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9194,9195,DB04871,DB00571,5,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9213,9214,DB09054,DB00571,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9218,9219,DB00268,DB00571,50,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9219,9220,DB00199,DB00571,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9220,9221,DB09291,DB00571,5,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9227,9228,DB00273,DB00571,5,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9228,9229,DB09119,DB00571,5,validation,CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9231,9232,DB05812,DB00571,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9232,9233,DB08873,DB00571,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9247,9248,DB09198,DB00571,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9249,9250,DB00857,DB00571,5,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9250,9251,DB00207,DB00571,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9253,9254,DB01041,DB00571,25,validation,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9258,9259,DB00933,DB00571,66,validation,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9259,9260,DB00295,DB00571,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9260,9261,DB00802,DB00571,51,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9285,9286,DB01403,DB00571,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9288,9289,DB00674,DB00571,51,validation,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9289,9290,DB01245,DB00571,51,validation,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9295,9296,DB01010,DB00571,51,validation,CC[N+](C)(C)C1=CC(O)=CC=C1,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9301,9302,DB00696,DB00571,50,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9304,9305,DB01169,DB00571,25,validation,O=[As]O[As]=O,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9305,9306,DB00714,DB00571,50,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9311,9312,DB00310,DB00571,25,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9324,9325,DB00368,DB00571,50,validation,NC[C@H](O)C1=CC(O)=C(O)C=C1,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9329,9330,DB06262,DB00571,50,validation,N[C@@H]([C@H](O)C1=CC(O)=C(O)C=C1)C(O)=O,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9340,9341,DB09292,DB00571,25,validation,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9344,9345,DB00325,DB00571,25,validation,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9350,9351,DB00384,DB00571,25,validation,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9354,9355,DB09279,DB00571,25,validation,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9363,9364,DB00613,DB00571,5,validation,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9368,9369,DB01622,DB00571,66,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9370,9371,DB00422,DB00571,34,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9389,9390,DB00287,DB00571,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12
9393,9394,DB01600,DB00187,34,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9397,9398,DB01247,DB00187,25,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9398,9399,DB00780,DB00187,25,validation,NNCCC1=CC=CC=C1,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9408,9409,DB00312,DB00187,66,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9412,9413,DB00418,DB00187,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9413,9414,DB01220,DB00187,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9420,9421,DB01024,DB00187,34,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9423,9424,DB06739,DB00187,34,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9426,9427,DB00788,DB00187,34,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9428,9429,DB05676,DB00187,34,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9435,9436,DB00963,DB00187,34,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9443,9444,DB00975,DB00187,51,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9446,9447,DB07615,DB00187,34,validation,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9450,9451,DB00469,DB00187,34,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9454,9455,DB00945,DB00187,34,validation,CC(=O)OC1=CC=CC=C1C(O)=O,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9459,9460,DB09084,DB00187,34,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9460,9461,DB08797,DB00187,34,validation,NC(=O)C1=CC=CC=C1O,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9463,9464,DB00586,DB00187,34,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9467,9468,DB00712,DB00187,34,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9471,9472,DB01401,DB00187,34,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9478,9479,DB00939,DB00187,34,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9484,9485,DB08439,DB00187,34,validation,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9485,9486,DB08984,DB00187,34,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9495,9496,DB00991,DB00187,34,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9505,9506,DB04896,DB00187,9,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9514,9515,DB00268,DB00187,50,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9520,9521,DB06712,DB00187,25,validation,COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9526,9527,DB00831,DB00187,66,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9530,9531,DB09286,DB00187,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9549,9550,DB00633,DB00187,50,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9555,9556,DB00674,DB00187,51,validation,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9556,9557,DB01245,DB00187,51,validation,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9559,9560,DB01057,DB00187,51,validation,CCOP(=O)(OCC)SCC[N+](C)(C)C,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9561,9562,DB00772,DB00187,51,validation,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9585,9586,DB00368,DB00187,50,validation,NC[C@H](O)C1=CC(O)=C(O)C=C1,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9588,9589,DB00865,DB00187,50,validation,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9590,9591,DB06262,DB00187,50,validation,N[C@@H]([C@H](O)C1=CC(O)=C(O)C=C1)C(O)=O,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9598,9599,DB00852,DB00187,50,validation,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9624,9625,DB01608,DB00187,66,validation,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9626,9627,DB08896,DB00187,51,validation,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9628,9629,DB00680,DB00187,66,validation,CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
9634,9635,DB00780,DB00384,25,validation,NNCCC1=CC=CC=C1,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9635,9636,DB01367,DB00384,25,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9637,9638,DB01154,DB00384,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9641,9642,DB00238,DB00384,5,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9644,9645,DB00418,DB00384,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9646,9647,DB01355,DB00384,66,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9647,9648,DB00599,DB00384,66,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9655,9656,DB00812,DB00384,34,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9663,9664,DB01283,DB00384,34,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9673,9674,DB06737,DB00384,34,validation,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9680,9681,DB09167,DB00384,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9684,9685,DB00328,DB00384,20,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9686,9687,DB00945,DB00384,34,validation,CC(=O)OC1=CC=CC=C1C(O)=O,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9694,9695,DB13167,DB00384,34,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9696,9697,DB12598,DB00384,34,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9698,9699,DB06196,DB00384,34,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9699,9700,DB00712,DB00384,34,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9703,9704,DB01401,DB00384,34,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9704,9705,DB01628,DB00384,34,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9706,9707,DB01397,DB00384,34,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9719,9720,DB08984,DB00384,34,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9721,9722,DB00337,DB00384,34,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9732,9733,DB01242,DB00384,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9733,9734,DB00458,DB00384,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9734,9735,DB00193,DB00384,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9743,9744,DB00333,DB00384,25,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9752,9753,DB05812,DB00384,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9773,9774,DB00318,DB00384,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9775,9776,DB00327,DB00384,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9778,9779,DB06738,DB00384,25,validation,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9781,9782,DB00753,DB00384,25,validation,FC(F)OC(Cl)C(F)(F)F,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9788,9789,DB00818,DB00384,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9791,9792,DB01433,DB00384,25,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9796,9797,DB11609,DB00384,25,validation,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9797,9798,DB00647,DB00384,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9799,9800,DB01081,DB00384,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9803,9804,DB01200,DB00384,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9815,9816,DB00528,DB00384,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9817,9818,DB09242,DB00384,25,validation,COC1=NC(C)=NC(Cl)=C1NC1=NCCN1,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9823,9824,DB09112,DB00384,25,validation,ON=O,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9825,9826,DB00631,DB00384,25,validation,[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9827,9828,DB01229,DB00384,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9830,9831,DB00925,DB00384,25,validation,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9834,9835,DB09279,DB00384,25,validation,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9844,9845,DB06290,DB00384,5,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9845,9846,DB00201,DB00384,5,validation,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9848,9849,DB01349,DB00384,60,validation,CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9851,9852,DB04839,DB00384,8,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
9854,9855,DB01600,DB01359,34,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
9860,9861,DB01037,DB01359,66,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
9861,9862,DB01247,DB01359,66,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
9862,9863,DB01116,DB01359,66,validation,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
9879,9880,DB00312,DB01359,66,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
9881,9882,DB00849,DB01359,66,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
9890,9891,DB00346,DB01359,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
9892,9893,DB01118,DB01359,51,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
9909,9910,DB00963,DB01359,34,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
9912,9913,DB00870,DB01359,34,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
9920,9921,DB04552,DB01359,34,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
9927,9928,DB00328,DB01359,34,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
9942,9943,DB01014,DB01359,34,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
9949,9950,DB01628,DB01359,34,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
9954,9955,DB00936,DB01359,34,validation,OC(=O)C1=CC=CC=C1O,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
9956,9957,DB08880,DB01359,34,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
9965,9966,DB00337,DB01359,34,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
9968,9969,DB00608,DB01359,5,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
9972,9973,DB00861,DB01359,34,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
9976,9977,DB01242,DB01359,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
9980,9981,DB01104,DB01359,9,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
9987,9988,DB00960,DB01359,25,validation,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10004,10005,DB00862,DB01359,46,validation,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10005,10006,DB00203,DB01359,46,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10016,10017,DB00363,DB01359,25,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10017,10018,DB00477,DB01359,66,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10032,10033,DB00850,DB01359,66,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10033,10034,DB00433,DB01359,66,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10035,10036,DB00708,DB01359,51,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10040,10041,DB00753,DB01359,25,validation,FC(F)OC(Cl)C(F)(F)F,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10042,10043,DB01238,DB01359,66,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10048,10049,DB00575,DB01359,50,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10050,10051,DB01002,DB01359,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10051,10052,DB00323,DB01359,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10053,10054,DB01614,DB01359,66,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10055,10056,DB01159,DB01359,25,validation,FC(F)(F)C(Cl)Br,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10059,10060,DB00887,DB01359,25,validation,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10061,10062,DB00674,DB01359,51,validation,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10067,10068,DB00772,DB01359,51,validation,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10071,10072,DB01233,DB01359,51,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10076,10077,DB00691,DB01359,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10081,10082,DB01182,DB01359,9,validation,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10082,10083,DB00999,DB01359,25,validation,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10089,10090,DB00310,DB01359,25,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10094,10095,DB01244,DB01359,66,validation,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10095,10096,DB01115,DB01359,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10101,10102,DB06707,DB01359,50,validation,C[C@H](N)[C@H](O)C1=CC(O)=C(O)C=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10102,10103,DB00368,DB01359,50,validation,NC[C@H](O)C1=CC(O)=C(O)C=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10107,10108,DB06262,DB01359,50,validation,N[C@@H]([C@H](O)C1=CC(O)=C(O)C=C1)C(O)=O,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10110,10111,DB04948,DB01359,50,validation,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10127,10128,DB01020,DB01359,25,validation,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10128,10129,DB00325,DB01359,25,validation,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10138,10139,DB00584,DB01359,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10147,10148,DB00700,DB01359,25,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10152,10153,DB00492,DB01359,25,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10155,10156,DB01029,DB01359,25,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10165,10166,DB01113,DB01359,25,validation,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10168,10169,DB08895,DB01359,51,validation,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10171,10172,DB01622,DB01359,66,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10179,10180,DB00869,DB01359,66,validation,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10182,10183,DB00226,DB01359,66,validation,NC(N)=NCC1COC2(CCCCC2)O1,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10183,10184,DB01119,DB01359,66,validation,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10186,10187,DB01170,DB01359,66,validation,NC(N)=NCCN1CCCCCCC1,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10187,10188,DB00654,DB01359,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
10191,10192,DB00553,DB00264,9,validation,COC1=C2OC(=O)C=CC2=CC2=C1OC=C2,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10202,10203,DB01116,DB00264,66,validation,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10215,10216,DB09245,DB00264,66,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10219,10220,DB01045,DB00264,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10227,10228,DB00849,DB00264,66,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10230,10231,DB00559,DB00264,66,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10241,10242,DB00688,DB00264,34,validation,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10259,10260,DB00963,DB00264,34,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10272,10273,DB00412,DB00264,9,validation,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10275,10276,DB01097,DB00264,34,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10285,10286,DB09215,DB00264,34,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10287,10288,DB00210,DB00264,34,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10290,10291,DB00661,DB00264,9,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10294,10295,DB13167,DB00264,34,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10306,10307,DB00751,DB00264,9,validation,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10310,10311,DB01009,DB00264,34,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10314,10315,DB00939,DB00264,34,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10322,10323,DB00175,DB00264,9,validation,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10325,10326,DB03585,DB00264,34,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10341,10342,DB00227,DB00264,9,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10348,10349,DB00715,DB00264,9,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10354,10355,DB00193,DB00264,9,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10359,10360,DB06700,DB00264,9,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10363,10364,DB00280,DB00264,51,validation,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10364,10365,DB00960,DB00264,9,validation,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10379,10380,DB00820,DB00264,46,validation,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10393,10394,DB04871,DB00264,9,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10394,10395,DB00502,DB00264,9,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10395,10396,DB00246,DB00264,9,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10396,10397,DB00213,DB00264,5,validation,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10399,10400,DB06595,DB00264,9,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10406,10407,DB09065,DB00264,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10408,10409,DB06603,DB00264,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10415,10416,DB09291,DB00264,9,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10418,10419,DB06697,DB00264,9,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10419,10420,DB00349,DB00264,9,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10427,10428,DB00863,DB00264,9,validation,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10431,10432,DB00363,DB00264,9,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10433,10434,DB04868,DB00264,9,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10434,10435,DB00477,DB00264,9,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10442,10443,DB09120,DB00264,9,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10451,10452,DB06820,DB00264,9,validation,ClC1=CC=C(CSC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10465,10466,DB00802,DB00264,51,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10473,10474,DB01267,DB00264,50,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10482,10483,DB00494,DB00264,9,validation,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10487,10488,DB00575,DB00264,50,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10493,10494,DB01002,DB00264,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10495,10496,DB00633,DB00264,9,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10499,10500,DB01621,DB00264,9,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10500,10501,DB00697,DB00264,50,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10503,10504,DB01403,DB00264,9,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10508,10509,DB00989,DB00264,9,validation,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10509,10510,DB00843,DB00264,51,validation,COC1=C(OC)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10512,10513,DB00981,DB00264,51,validation,[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10514,10515,DB01010,DB00264,51,validation,CC[N+](C)(C)C1=CC(O)=CC=C1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10515,10516,DB00545,DB00264,51,validation,CN(C)C(=O)OC1=C[N+](C)=CC=C1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10520,10521,DB00696,DB00264,50,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10521,10522,DB01200,DB00264,50,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10531,10532,DB00604,DB00264,9,validation,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10533,10534,DB06694,DB00264,50,validation,CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10534,10535,DB09227,DB00264,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10568,10569,DB09279,DB00264,25,validation,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10572,10573,DB00703,DB00264,9,validation,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10573,10574,DB00178,DB00264,25,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10582,10583,DB08877,DB00264,51,validation,N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10593,10594,DB00549,DB00264,9,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10606,10607,DB00211,DB00264,9,validation,COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10607,10608,DB08909,DB00264,9,validation,O=C(CCCC1=CC=CC=C1)OCC(COC(=O)CCCC1=CC=CC=C1)OC(=O)CCCC1=CC=CC=C1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10611,10612,DB09049,DB00264,9,validation,COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC=C)[C@H]1O5,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10615,10616,DB09282,DB00264,66,validation,CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10621,10622,DB04938,DB00264,9,validation,OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
10630,10631,DB00821,DB09204,34,validation,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10645,10646,DB00474,DB09204,8,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10649,10650,DB01118,DB09204,51,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10651,10652,DB01024,DB09204,34,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10659,10660,DB05676,DB09204,34,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10660,10661,DB00573,DB09204,34,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10670,10671,DB00784,DB09204,34,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10674,10675,DB00975,DB09204,51,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10688,10689,DB00210,DB09204,34,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10691,10692,DB01050,DB09204,34,validation,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10692,10693,DB13167,DB09204,34,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10693,10694,DB00586,DB09204,34,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10699,10700,DB00461,DB09204,34,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10700,10701,DB09288,DB09204,34,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10702,10703,DB01628,DB09204,34,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10706,10707,DB00554,DB09204,34,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10707,10708,DB00936,DB09204,34,validation,OC(=O)C1=CC=CC=C1O,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10711,10712,DB00482,DB09204,34,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10715,10716,DB03585,DB09204,34,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10721,10722,DB00500,DB09204,34,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10725,10726,DB00715,DB09204,9,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10738,10739,DB00320,DB09204,50,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10741,10742,DB00508,DB09204,66,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10743,10744,DB00933,DB09204,66,validation,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10747,10748,DB00206,DB09204,66,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10751,10752,DB01238,DB09204,66,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10757,10758,DB00633,DB09204,50,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10778,10779,DB01087,DB09204,5,validation,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10779,10780,DB01182,DB09204,9,validation,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10781,10782,DB01115,DB09204,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10787,10788,DB00668,DB09204,50,validation,CNC[C@H](O)C1=CC(O)=C(O)C=C1,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10789,10790,DB01186,DB09204,50,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10791,10792,DB04948,DB09204,50,validation,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10796,10797,DB00852,DB09204,50,validation,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10801,10802,DB01608,DB09204,66,validation,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10805,10806,DB00680,DB09204,66,validation,CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
10811,10812,DB00805,DB04861,66,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10822,10823,DB00614,DB04861,66,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10828,10829,DB09245,DB04861,66,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10831,10832,DB01045,DB04861,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10835,10836,DB00238,DB04861,9,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10836,10837,DB01201,DB04861,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10837,10838,DB00849,DB04861,66,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10845,10846,DB01601,DB04861,9,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10856,10857,DB00812,DB04861,34,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10861,10862,DB00573,DB04861,34,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10864,10865,DB01283,DB04861,34,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10869,10870,DB01435,DB04861,34,validation,CN1N(C(=O)C=C1C)C1=CC=CC=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10870,10871,DB00870,DB04861,34,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10886,10887,DB00328,DB04861,34,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10889,10890,DB09216,DB04861,34,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10907,10908,DB09288,DB04861,34,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10908,10909,DB01401,DB04861,34,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10909,10910,DB01628,DB04861,34,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10911,10912,DB01397,DB04861,34,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10912,10913,DB01009,DB04861,34,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10921,10922,DB00605,DB04861,34,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10922,10923,DB00343,DB04861,25,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10931,10932,DB06725,DB04861,34,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10932,10933,DB00500,DB04861,34,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10935,10936,DB00991,DB04861,34,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10939,10940,DB01151,DB04861,9,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10941,10942,DB01242,DB04861,9,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10942,10943,DB00458,DB04861,9,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10945,10946,DB00501,DB04861,9,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10947,10948,DB00695,DB04861,25,validation,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10957,10958,DB09204,DB04861,25,validation,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10958,10959,DB01193,DB04861,25,validation,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10960,10961,DB00264,DB04861,9,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10963,10964,DB00285,DB04861,9,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10970,10971,DB00195,DB04861,9,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10974,10975,DB00820,DB04861,46,validation,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10976,10977,DB06237,DB04861,46,validation,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10978,10979,DB00333,DB04861,9,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10984,10985,DB04871,DB04861,9,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10986,10987,DB00246,DB04861,9,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10989,10990,DB00951,DB04861,9,validation,NNC(=O)C1=CC=NC=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10991,10992,DB01264,DB04861,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
10997,10998,DB06603,DB04861,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11000,11001,DB00268,DB04861,9,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11011,11012,DB00420,DB04861,9,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11022,11023,DB01041,DB04861,25,validation,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11031,11032,DB00850,DB04861,66,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11037,11038,DB00292,DB04861,50,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11043,11044,DB00623,DB04861,66,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11045,11046,DB00296,DB04861,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11053,11054,DB01614,DB04861,66,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11054,11055,DB00697,DB04861,50,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11060,11061,DB00887,DB04861,25,validation,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11061,11062,DB00358,DB04861,51,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11066,11067,DB01057,DB04861,51,validation,CCOP(=O)(OCC)SCC[N+](C)(C)C,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11072,11073,DB01233,DB04861,51,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11076,11077,DB01200,DB04861,50,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11077,11078,DB00691,DB04861,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11083,11084,DB00999,DB04861,25,validation,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11090,11091,DB00310,DB04861,25,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11093,11094,DB09227,DB04861,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11099,11100,DB00401,DB04861,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11100,11101,DB00528,DB04861,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11102,11103,DB06707,DB04861,50,validation,C[C@H](N)[C@H](O)C1=CC(O)=C(O)C=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11104,11105,DB00449,DB04861,50,validation,CNCC(O)C1=CC(OC(=O)C(C)(C)C)=C(OC(=O)C(C)(C)C)C=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11106,11107,DB00865,DB04861,50,validation,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11108,11109,DB06262,DB04861,50,validation,N[C@@H]([C@H](O)C1=CC(O)=C(O)C=C1)C(O)=O,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11119,11120,DB13783,DB04861,12,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11129,11130,DB00325,DB04861,25,validation,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11133,11134,DB00755,DB04861,25,validation,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11146,11147,DB01275,DB04861,25,validation,NNC1=NN=CC2=CC=CC=C12,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11147,11148,DB00922,DB04861,25,validation,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11149,11150,DB00700,DB04861,25,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11158,11159,DB00413,DB04861,25,validation,CCCN[C@H]1CCC2=C(C1)SC(N)=N2,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11160,11161,DB00678,DB04861,25,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11166,11167,DB00881,DB04861,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11168,11169,DB01611,DB04861,5,validation,CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11179,11180,DB01246,DB04861,66,validation,CC(CN(C)C)CN1C2=CC=CC=C2SC2=CC=CC=C12,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11180,11181,DB00680,DB04861,66,validation,CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11183,11184,DB09220,DB04861,66,validation,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11191,11192,DB00287,DB04861,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11192,11193,DB02638,DB04861,66,validation,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2
11204,11205,DB01201,DB01295,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11205,11206,DB00849,DB01295,8,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11208,11209,DB01220,DB01295,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11209,11210,DB00474,DB01295,8,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11213,11214,DB01118,DB01295,51,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11215,11216,DB01024,DB01295,34,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11221,11222,DB00788,DB01295,34,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11231,11232,DB01399,DB01295,34,validation,OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11232,11233,DB01435,DB01295,34,validation,CN1N(C(=O)C=C1C)C1=CC=CC=C1,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11239,11240,DB02709,DB01295,34,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11241,11242,DB07615,DB01295,34,validation,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11247,11248,DB00179,DB01295,34,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11249,11250,DB09216,DB01295,34,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11253,11254,DB09084,DB01295,34,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11261,11262,DB06196,DB01295,34,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11262,11263,DB00712,DB01295,34,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11271,11272,DB00554,DB01295,34,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11274,11275,DB08880,DB01295,34,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11276,11277,DB00482,DB01295,34,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11280,11281,DB08984,DB01295,34,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11284,11285,DB00476,DB01295,9,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11286,11287,DB00608,DB01295,5,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11287,11288,DB06725,DB01295,34,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11292,11293,DB00715,DB01295,9,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11293,11294,DB01149,DB01295,9,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11300,11301,DB00484,DB01295,50,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11305,11306,DB00320,DB01295,50,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11308,11309,DB00508,DB01295,66,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11319,11320,DB01018,DB01295,50,validation,NC(=N)NC(=O)CC1=C(Cl)C=CC=C1Cl,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11330,11331,DB00674,DB01295,51,validation,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11333,11334,DB01122,DB01295,51,validation,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC1=CC=CC=C1Cl,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11336,11337,DB00772,DB01295,51,validation,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11346,11347,DB01087,DB01295,5,validation,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11352,11353,DB00449,DB01295,50,validation,CNCC(O)C1=CC(OC(=O)C(C)(C)C)=C(OC(=O)C(C)(C)C)C=C1,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11353,11354,DB00217,DB01295,50,validation,CN\C(NCC1=CC=CC=C1)=N/C,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11364,11365,DB00852,DB01295,50,validation,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11367,11368,DB00613,DB01295,5,validation,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11368,11369,DB01608,DB01295,66,validation,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11371,11372,DB01246,DB01295,66,validation,CC(CN(C)C)CN1C2=CC=CC=C2SC2=CC=CC=C12,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
11381,11382,DB01116,DB00521,66,validation,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11382,11383,DB09244,DB00521,66,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11384,11385,DB01199,DB00521,51,validation,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11389,11390,DB00483,DB00521,51,validation,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11394,11395,DB01154,DB00521,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11397,11398,DB01174,DB00521,66,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11398,11399,DB00312,DB00521,66,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11406,11407,DB00474,DB00521,66,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11417,11418,DB00972,DB00521,34,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11428,11429,DB01283,DB00521,34,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11437,11438,DB08991,DB00521,34,validation,COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11440,11441,DB00975,DB00521,51,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11441,11442,DB02709,DB00521,34,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11444,11445,DB00795,DB00521,34,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11448,11449,DB00469,DB00521,34,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11452,11453,DB00945,DB00521,34,validation,CC(=O)OC1=CC=CC=C1C(O)=O,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11455,11456,DB00768,DB00521,34,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11462,11463,DB13167,DB00521,34,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11464,11465,DB12598,DB00521,34,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11471,11472,DB01401,DB00521,34,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11475,11476,DB01009,DB00521,34,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11481,11482,DB00244,DB00521,34,validation,NC1=CC(C(O)=O)=C(O)C=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11485,11486,DB00343,DB00521,25,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11487,11488,DB08984,DB00521,34,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11490,11491,DB00735,DB00521,34,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11494,11495,DB00500,DB00521,34,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11496,11497,DB00861,DB00521,34,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11497,11498,DB00991,DB00521,34,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11500,11501,DB01151,DB00521,5,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11502,11503,DB01242,DB00521,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11503,11504,DB00458,DB00521,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11510,11511,DB00104,DB00521,51,validation,[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11529,11530,DB00257,DB00521,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11534,11535,DB00246,DB00521,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11545,11546,DB06603,DB00521,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11546,11547,DB00872,DB00521,25,validation,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11547,11548,DB01156,DB00521,5,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11549,11550,DB09291,DB00521,5,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11551,11552,DB06697,DB00521,5,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11553,11554,DB00349,DB00521,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11555,11556,DB00363,DB00521,5,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11561,11562,DB00169,DB00521,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11562,11563,DB01075,DB00521,5,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11577,11578,DB00850,DB00521,66,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11581,11582,DB00292,DB00521,50,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11591,11592,DB00575,DB00521,50,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11592,11593,DB01615,DB00521,66,validation,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11594,11595,DB00323,DB00521,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11597,11598,DB00697,DB00521,50,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11598,11599,DB01159,DB00521,25,validation,FC(F)(F)C(Cl)Br,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11599,11600,DB09118,DB00521,5,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11602,11603,DB00358,DB00521,51,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11610,11611,DB01010,DB00521,51,validation,CC[N+](C)(C)C1=CC(O)=CC=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11612,11613,DB01400,DB00521,51,validation,CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11613,11614,DB01233,DB00521,51,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11625,11626,DB06694,DB00521,50,validation,CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11637,11638,DB06262,DB00521,50,validation,N[C@@H]([C@H](O)C1=CC(O)=C(O)C=C1)C(O)=O,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11641,11642,DB00935,DB00521,50,validation,CC1=CC(=C(O)C(C)=C1CC1=NCCN1)C(C)(C)C,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11644,11645,DB01577,DB00521,50,validation,CN[C@@H](C)CC1=CC=CC=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11647,11648,DB13783,DB00521,12,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11648,11649,DB09292,DB00521,25,validation,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11653,11654,DB09112,DB00521,25,validation,ON=O,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11657,11658,DB01229,DB00521,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11659,11660,DB00177,DB00521,25,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11663,11664,DB00492,DB00521,25,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11665,11666,DB00413,DB00521,25,validation,CCCN[C@H]1CCC2=C(C1)SC(N)=N2,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11670,11671,DB08895,DB00521,51,validation,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11675,11676,DB00422,DB00521,34,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11677,11678,DB08896,DB00521,51,validation,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11685,11686,DB00287,DB00521,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
11699,11700,DB01351,DB01297,8,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1
11706,11707,DB01118,DB01297,51,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1
11710,11711,DB06736,DB01297,34,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1
11711,11712,DB06739,DB01297,34,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1
11717,11718,DB00573,DB01297,34,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1
11721,11722,DB00744,DB01297,34,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1
11723,11724,DB00963,DB01297,34,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1
11726,11727,DB00870,DB01297,34,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1
11730,11731,DB06737,DB01297,34,validation,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1
11740,11741,DB00179,DB01297,34,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1
11749,11750,DB01050,DB01297,34,validation,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1
11754,11755,DB06196,DB01297,34,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1
11762,11763,DB01009,DB01297,34,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1
11767,11768,DB08880,DB01297,34,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1
11776,11777,DB00735,DB01297,34,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1
11788,11789,DB08918,DB01297,9,validation,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1
11789,11790,DB06700,DB01297,9,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1
11799,11800,DB01043,DB01297,51,validation,CC12CC3CC(C)(C1)CC(N)(C3)C2,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1
11805,11806,DB00850,DB01297,66,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1
11818,11819,DB00633,DB01297,50,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1
11827,11828,DB01057,DB01297,51,validation,CCOP(=O)(OCC)SCC[N+](C)(C)C,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1
11830,11831,DB01010,DB01297,51,validation,CC[N+](C)(C)C1=CC(O)=CC=C1,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1
11833,11834,DB01233,DB01297,51,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1
11837,11838,DB01200,DB01297,50,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1
11839,11840,DB01087,DB01297,5,validation,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1
11841,11842,DB06694,DB01297,50,validation,CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1
11849,11850,DB06262,DB01297,50,validation,N[C@@H]([C@H](O)C1=CC(O)=C(O)C=C1)C(O)=O,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1
11854,11855,DB09242,DB01297,50,validation,COC1=NC(C)=NC(Cl)=C1NC1=NCCN1,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1
11855,11856,DB00629,DB01297,50,validation,NC(N)=NN=CC1=C(Cl)C=CC=C1Cl,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1
11865,11866,DB00680,DB01297,66,validation,CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1
11866,11867,DB01600,DB00700,34,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11868,11869,DB01037,DB00700,25,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11869,11870,DB01247,DB00700,25,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11872,11873,DB00657,DB00700,25,validation,CNC1(C)C2CCC(C2)C1(C)C,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11874,11875,DB00615,DB00700,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11879,11880,DB00564,DB00700,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11884,11885,DB01201,DB00700,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11890,11891,DB00474,DB00700,66,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11892,11893,DB01355,DB00700,66,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11897,11898,DB00706,DB00700,25,validation,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11899,11900,DB00598,DB00700,25,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11901,11902,DB00688,DB00700,34,validation,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11903,11904,DB00972,DB00700,34,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11911,11912,DB00573,DB00700,34,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11912,11913,DB04951,DB00700,34,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11913,11914,DB00749,DB00700,34,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11914,11915,DB01283,DB00700,34,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11917,11918,DB00963,DB00700,34,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11919,11920,DB01399,DB00700,34,validation,OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11921,11922,DB00870,DB00700,34,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11922,11923,DB00784,DB00700,34,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11923,11924,DB01254,DB00700,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11929,11930,DB04552,DB00700,34,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11931,11932,DB00795,DB00700,34,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11934,11935,DB00469,DB00700,34,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11940,11941,DB09215,DB00700,34,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11942,11943,DB00210,DB00700,34,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11943,11944,DB09084,DB00700,34,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11944,11945,DB00661,DB00700,9,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11945,11946,DB08797,DB00700,34,validation,NC(=O)C1=CC=CC=C1O,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11948,11949,DB00586,DB00700,34,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11969,11970,DB00605,DB00700,34,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11972,11973,DB08984,DB00700,34,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11978,11979,DB00500,DB00700,34,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11979,11980,DB08981,DB00700,34,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11982,11983,DB00227,DB00700,9,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
11989,11990,DB00619,DB00700,9,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
12008,12009,DB00484,DB00700,25,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
12009,12010,DB00196,DB00700,9,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
12028,12029,DB00188,DB00700,9,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
12031,12032,DB09065,DB00700,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
12038,12039,DB00268,DB00700,25,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
12041,12042,DB00622,DB00700,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
12042,12043,DB08899,DB00700,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
12050,12051,DB01395,DB00700,60,validation,[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
12051,12052,DB06712,DB00700,25,validation,COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
12052,12053,DB00381,DB00700,25,validation,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
12063,12064,DB00802,DB00700,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
12067,12068,DB00327,DB00700,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
12070,12071,DB06738,DB00700,25,validation,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
12074,12075,DB01227,DB00700,25,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
12078,12079,DB00297,DB00700,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
12084,12085,DB00844,DB00700,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
12088,12089,DB11609,DB00700,25,validation,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
12090,12091,DB00647,DB00700,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
12098,12099,DB01200,DB00700,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
12101,12102,DB00440,DB00700,60,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
12104,12105,DB00774,DB00700,25,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
12107,12108,DB00310,DB00700,25,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
12114,12115,DB09236,DB00700,25,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
12119,12120,DB09242,DB00700,25,validation,COC1=NC(C)=NC(Cl)=C1NC1=NCCN1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
12123,12124,DB00325,DB00700,25,validation,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
12138,12139,DB00956,DB00700,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
12145,12146,DB02703,DB00700,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
12161,12162,DB01116,DB00960,66,validation,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12165,12166,DB01171,DB00960,66,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12169,12170,DB00483,DB00960,51,validation,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12173,12174,DB09245,DB00960,66,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12176,12177,DB01045,DB00960,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12179,12180,DB00312,DB00960,66,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12181,12182,DB01201,DB00960,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12184,12185,DB00418,DB00960,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12185,12186,DB01220,DB00960,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12187,12188,DB00474,DB00960,66,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12191,12192,DB00705,DB00960,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12197,12198,DB01024,DB00960,34,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12200,12201,DB06739,DB00960,34,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12202,12203,DB09218,DB00960,34,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12213,12214,DB01399,DB00960,34,validation,OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12222,12223,DB02709,DB00960,34,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12234,12235,DB09216,DB00960,34,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12239,12240,DB09084,DB00960,34,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12241,12242,DB00932,DB00960,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12242,12243,DB08797,DB00960,34,validation,NC(=O)C1=CC=CC=C1O,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12245,12246,DB00586,DB00960,34,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12249,12250,DB00712,DB00960,34,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12252,12253,DB09288,DB00960,34,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12255,12256,DB00208,DB00960,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12258,12259,DB09212,DB00960,34,validation,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12259,12260,DB00554,DB00960,34,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12260,12261,DB00936,DB00960,34,validation,OC(=O)C1=CC=CC=C1O,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12263,12264,DB00244,DB00960,34,validation,NC1=CC(C(O)=O)=C(O)C=C1,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12264,12265,DB01088,DB00960,66,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12273,12274,DB00472,DB00960,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12280,12281,DB00468,DB00960,66,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12281,12282,DB00176,DB00960,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12296,12297,DB00866,DB00960,66,validation,CC(C)NCC(O)COC1=CC=CC=C1CC=C,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12297,12298,DB00571,DB00960,25,validation,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12298,12299,DB00335,DB00960,25,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12303,12304,DB00187,DB00960,25,validation,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12304,12305,DB00373,DB00960,25,validation,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12311,12312,DB06237,DB00960,46,validation,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12312,12313,DB06267,DB00960,46,validation,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12313,12314,DB00333,DB00960,5,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12314,12315,DB01012,DB00960,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12318,12319,DB01026,DB00960,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12344,12345,DB04868,DB00960,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12349,12350,DB00169,DB00960,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12350,12351,DB01075,DB00960,5,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12351,12352,DB01043,DB00960,51,validation,CC12CC3CC(C)(C1)CC(N)(C3)C2,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12352,12353,DB00503,DB00960,5,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12354,12355,DB00857,DB00960,5,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12355,12356,DB00681,DB00960,25,validation,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12357,12358,DB01189,DB00960,25,validation,FC(F)OC(F)C(F)(F)F,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12361,12362,DB00933,DB00960,66,validation,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12362,12363,DB00295,DB00960,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12372,12373,DB00753,DB00960,25,validation,FC(F)OC(Cl)C(F)(F)F,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12377,12378,DB00296,DB00960,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12390,12391,DB00903,DB00960,25,validation,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12404,12405,DB01233,DB00960,51,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12405,12406,DB00677,DB00960,51,validation,CC(C)OP(F)(=O)OC(C)C,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12407,12408,DB00696,DB00960,50,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12410,12411,DB00808,DB00960,25,validation,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12411,12412,DB01169,DB00960,25,validation,O=[As]O[As]=O,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12416,12417,DB00774,DB00960,66,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12418,12419,DB00436,DB00960,25,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12419,12420,DB00310,DB00960,25,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12420,12421,DB00524,DB00960,25,validation,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12422,12423,DB09227,DB00960,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12435,12436,DB01186,DB00960,50,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12436,12437,DB06711,DB00960,50,validation,C(C1=NCCN1)C1=CC=CC2=CC=CC=C12,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12437,12438,DB04948,DB00960,50,validation,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12448,12449,DB01158,DB00960,51,validation,CC[N+](C)(C)CC1=CC=CC=C1Br,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12453,12454,DB09112,DB00960,25,validation,ON=O,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12454,12455,DB00755,DB00960,25,validation,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12456,12457,DB00722,DB00960,25,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12458,12459,DB00350,DB00960,25,validation,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12460,12461,DB00876,DB00960,25,validation,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12466,12467,DB00922,DB00960,25,validation,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12468,12469,DB05271,DB00960,25,validation,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12496,12497,DB00606,DB00960,66,validation,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12497,12498,DB09220,DB00960,66,validation,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12500,12501,DB04840,DB00960,66,validation,NC(=N)N1CCC2=CC=CC=C2C1,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
12510,12511,DB00182,DB01214,66,validation,CC(N)CC1=CC=CC=C1,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12513,12514,DB01116,DB01214,66,validation,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12517,12518,DB01171,DB01214,66,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12519,12520,DB00614,DB01214,66,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12524,12525,DB09245,DB01214,66,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12527,12528,DB01045,DB01214,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12529,12530,DB01174,DB01214,66,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12531,12532,DB01201,DB01214,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12542,12543,DB00706,DB01214,25,validation,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12543,12544,DB01162,DB01214,25,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12546,12547,DB00598,DB01214,25,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12549,12550,DB01118,DB01214,51,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12552,12553,DB00972,DB01214,34,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12559,12560,DB05676,DB01214,34,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12568,12569,DB01435,DB01214,34,validation,CN1N(C(=O)C=C1C)C1=CC=CC=C1,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12575,12576,DB00975,DB01214,51,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12580,12581,DB01097,DB01214,34,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12582,12583,DB00469,DB01214,34,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12585,12586,DB00179,DB01214,34,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12594,12595,DB08797,DB01214,34,validation,NC(=O)C1=CC=CC=C1O,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12596,12597,DB13167,DB01214,34,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12599,12600,DB01014,DB01214,34,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12608,12609,DB01009,DB01214,34,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12618,12619,DB00343,DB01214,25,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12634,12635,DB00715,DB01214,9,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12636,12637,DB01104,DB01214,9,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12638,12639,DB08918,DB01214,9,validation,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12648,12649,DB01193,DB01214,25,validation,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12651,12652,DB01210,DB01214,25,validation,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12667,12668,DB00270,DB01214,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12670,12671,DB00622,DB01214,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12673,12674,DB00420,DB01214,66,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12683,12684,DB00295,DB01214,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12707,12708,DB01403,DB01214,66,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12714,12715,DB00843,DB01214,51,validation,COC1=C(OC)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12716,12717,DB01057,DB01214,51,validation,CCOP(=O)(OCC)SCC[N+](C)(C)C,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12720,12721,DB00545,DB01214,51,validation,CN(C)C(=O)OC1=C[N+](C)=CC=C1,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12725,12726,DB00691,DB01214,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12728,12729,DB00714,DB01214,25,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12729,12730,DB01087,DB01214,5,validation,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12733,12734,DB00880,DB01214,25,validation,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12743,12744,DB09232,DB01214,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12744,12745,DB00401,DB01214,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12750,12751,DB00968,DB01214,25,validation,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12756,12757,DB00796,DB01214,25,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12758,12759,DB00727,DB01214,25,validation,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12766,12767,DB00883,DB01214,25,validation,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12768,12769,DB00631,DB01214,25,validation,[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12771,12772,DB00584,DB01214,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12772,12773,DB00876,DB01214,25,validation,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12773,12774,DB00594,DB01214,25,validation,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12782,12783,DB00800,DB01214,66,validation,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12783,12784,DB01197,DB01214,25,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12785,12786,DB00797,DB01214,66,validation,C(C1=NCCN1)C1=CC=CC=C1,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12790,12791,DB00678,DB01214,25,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12793,12794,DB00703,DB01214,25,validation,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12798,12799,DB01611,DB01214,5,validation,CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12807,12808,DB08896,DB01214,51,validation,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12808,12809,DB01246,DB01214,66,validation,CC(CN(C)C)CN1C2=CC=CC=C2SC2=CC=CC=C12,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12812,12813,DB09220,DB01214,66,validation,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12819,12820,DB00905,DB01214,66,validation,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
12830,12831,DB09244,DB01203,66,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
12836,12837,DB00483,DB01203,51,validation,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
12852,12853,DB00559,DB01203,66,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
12856,12857,DB00599,DB01203,66,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
12857,12858,DB00421,DB01203,25,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
12861,12862,DB00688,DB01203,34,validation,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
12868,12869,DB00788,DB01203,34,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
12870,12871,DB05676,DB01203,34,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
12876,12877,DB04743,DB01203,34,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
12877,12878,DB00963,DB01203,34,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
12885,12886,DB06737,DB01203,34,validation,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
12886,12887,DB00975,DB01203,51,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
12903,12904,DB09084,DB01203,34,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
12904,12905,DB00661,DB01203,25,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
12916,12917,DB01401,DB01203,34,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
12923,12924,DB00939,DB01203,34,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
12924,12925,DB08880,DB01203,34,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
12931,12932,DB08984,DB01203,34,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
12934,12935,DB00735,DB01203,34,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
12938,12939,DB00500,DB01203,34,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
12941,12942,DB00991,DB01203,34,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
12942,12943,DB00468,DB01203,66,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
12944,12945,DB00458,DB01203,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
12952,12953,DB04896,DB01203,9,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
12953,12954,DB00280,DB01203,51,validation,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
12984,12985,DB00320,DB01203,50,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
12991,12992,DB00508,DB01203,66,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
12994,12995,DB00295,DB01203,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13002,13003,DB00292,DB01203,50,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13011,13012,DB00813,DB01203,51,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13018,13019,DB00697,DB01203,50,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13019,13020,DB01159,DB01203,25,validation,FC(F)(F)C(Cl)Br,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13021,13022,DB00903,DB01203,25,validation,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13023,13024,DB00887,DB01203,25,validation,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13027,13028,DB00843,DB01203,51,validation,COC1=C(OC)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13032,13033,DB01010,DB01203,51,validation,CC[N+](C)(C)C1=CC(O)=CC=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13036,13037,DB00677,DB01203,51,validation,CC(C)OP(F)(=O)OC(C)C,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13038,13039,DB00696,DB01203,50,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13044,13045,DB01087,DB01203,5,validation,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13048,13049,DB00880,DB01203,25,validation,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13049,13050,DB00774,DB01203,66,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13050,13051,DB00232,DB01203,25,validation,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13053,13054,DB00524,DB01203,25,validation,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13055,13056,DB09227,DB01203,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13058,13059,DB01115,DB01203,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13060,13061,DB09232,DB01203,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13062,13063,DB00528,DB01203,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13071,13072,DB01186,DB01203,50,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13076,13077,DB00629,DB01203,50,validation,NC(N)=NN=CC1=C(Cl)C=CC=C1Cl,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13080,13081,DB00390,DB01203,51,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13083,13084,DB00966,DB01203,25,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13084,13085,DB01282,DB01203,25,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13089,13090,DB01020,DB01203,25,validation,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13097,13098,DB00631,DB01203,25,validation,[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13098,13099,DB00350,DB01203,25,validation,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13100,13101,DB00584,DB01203,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13107,13108,DB00922,DB01203,25,validation,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13110,13111,DB09279,DB01203,25,validation,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13111,13112,DB00800,DB01203,66,validation,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13116,13117,DB01029,DB01203,25,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13123,13124,DB00178,DB01203,25,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13126,13127,DB01113,DB01203,25,validation,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13129,13130,DB00613,DB01203,5,validation,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13135,13136,DB00422,DB01203,34,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13142,13143,DB09220,DB01203,66,validation,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13145,13146,DB04840,DB01203,66,validation,NC(=N)N1CCC2=CC=CC=C2C1,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13150,13151,DB00287,DB01203,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
13152,13153,DB00821,DB00489,34,validation,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13153,13154,DB00805,DB00489,51,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13159,13160,DB01199,DB00489,51,validation,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13162,13163,DB00752,DB00489,25,validation,NC1CC1C1=CC=CC=C1,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13170,13171,DB06723,DB00489,8,validation,[OH-].[OH-].[OH-].[Al+3],CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13182,13183,DB00849,DB00489,66,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13190,13191,DB00346,DB00489,75,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13192,13193,DB01118,DB00489,51,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13194,13195,DB01024,DB00489,34,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13195,13196,DB00972,DB00489,34,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13197,13198,DB06736,DB00489,34,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13201,13202,DB00788,DB00489,34,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13214,13215,DB00370,DB00489,75,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13215,13216,DB00374,DB00489,75,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13217,13218,DB01254,DB00489,75,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13221,13222,DB00975,DB00489,51,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13226,13227,DB01097,DB00489,34,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13238,13239,DB00210,DB00489,34,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13246,13247,DB06196,DB00489,34,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13247,13248,DB02546,DB00489,75,validation,ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13263,13264,DB01088,DB00489,25,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13271,13272,DB00735,DB00489,34,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13272,13273,DB00472,DB00489,9,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13278,13279,DB00344,DB00489,75,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13284,13285,DB00468,DB00489,31,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13293,13294,DB01149,DB00489,9,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13296,13297,DB01104,DB00489,75,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13299,13300,DB06700,DB00489,9,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13303,13304,DB00280,DB00489,51,validation,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13308,13309,DB01580,DB00489,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13311,13312,DB06663,DB00489,75,validation,NCCCC[C@@H]1NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(OCC3=CC=CC=C3)C=C2)NC1=O)OC(=O)NCCN)C1=CC=CC=C1,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13313,13314,DB01263,DB00489,75,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13314,13315,DB01268,DB00489,75,validation,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13317,13318,DB00196,DB00489,75,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13324,13325,DB01211,DB00489,75,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13329,13330,DB00188,DB00489,75,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13333,13334,DB06603,DB00489,75,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13338,13339,DB00622,DB00489,75,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13342,13343,DB00420,DB00489,66,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13347,13348,DB00503,DB00489,75,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13363,13364,DB00295,DB00489,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13372,13373,DB00753,DB00489,75,validation,FC(F)OC(Cl)C(F)(F)F,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13377,13378,DB00904,DB00489,75,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13383,13384,DB01623,DB00489,75,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13389,13390,DB00949,DB00489,75,validation,NC(=O)OCC(COC(N)=O)C1=CC=CC=C1,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13393,13394,DB00214,DB00489,25,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13396,13397,DB01245,DB00489,51,validation,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13401,13402,DB00772,DB00489,51,validation,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13407,13408,DB00944,DB00489,51,validation,CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13413,13414,DB01165,DB00489,75,validation,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13416,13417,DB00691,DB00489,75,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13423,13424,DB00529,DB00489,75,validation,OC(=O)P(O)(O)=O,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13433,13434,DB00714,DB00489,50,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13437,13438,DB08903,DB00489,75,validation,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13442,13443,DB06402,DB00489,75,validation,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13443,13444,DB00938,DB00489,75,validation,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13452,13453,DB00436,DB00489,25,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13468,13469,DB00449,DB00489,50,validation,CNCC(O)C1=CC(OC(=O)C(C)(C)C)=C(OC(=O)C(C)(C)C)C=C1,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13472,13473,DB06262,DB00489,50,validation,N[C@@H]([C@H](O)C1=CC(O)=C(O)C=C1)C(O)=O,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13473,13474,DB01186,DB00489,50,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13474,13475,DB06711,DB00489,50,validation,C(C1=NCCN1)C1=CC=CC2=CC=CC=C12,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13478,13479,DB00629,DB00489,50,validation,NC(N)=NN=CC1=C(Cl)C=CC=C1Cl,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13483,13484,DB01282,DB00489,25,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13488,13489,DB00755,DB00489,25,validation,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13504,13505,DB00435,DB00489,25,validation,[N]=O,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13510,13511,DB08895,DB00489,51,validation,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13515,13516,DB01246,DB00489,66,validation,CC(CN(C)C)CN1C2=CC=CC=C2SC2=CC=CC=C12,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
13519,13520,DB00821,DB01193,34,validation,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13523,13524,DB00182,DB01193,25,validation,CC(N)CC1=CC=CC=C1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13526,13527,DB01116,DB01193,66,validation,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13527,13528,DB09244,DB01193,66,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13533,13534,DB00483,DB01193,51,validation,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13535,13536,DB00752,DB01193,66,validation,NC1CC1C1=CC=CC=C1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13545,13546,DB00849,DB01193,66,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13550,13551,DB00474,DB01193,66,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13552,13553,DB01355,DB01193,66,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13553,13554,DB00599,DB01193,66,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13556,13557,DB01069,DB01193,66,validation,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13557,13558,DB01118,DB01193,51,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13559,13560,DB01024,DB01193,34,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13560,13561,DB00972,DB01193,34,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13566,13567,DB00814,DB01193,34,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13569,13570,DB04951,DB01193,34,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13578,13579,DB00374,DB01193,66,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13582,13583,DB06737,DB01193,34,validation,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13585,13586,DB04552,DB01193,34,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13590,13591,DB00469,DB01193,34,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13591,13592,DB01236,DB01193,25,validation,FCOC(C(F)(F)F)C(F)(F)F,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13598,13599,DB00210,DB01193,34,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13601,13602,DB00661,DB01193,25,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13603,13604,DB01050,DB01193,34,validation,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13604,13605,DB13167,DB01193,34,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13605,13606,DB00586,DB01193,34,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13608,13609,DB06196,DB01193,34,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13619,13620,DB00936,DB01193,34,validation,OC(=O)C1=CC=CC=C1O,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13620,13621,DB00939,DB01193,34,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13621,13622,DB08880,DB01193,34,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13624,13625,DB00482,DB01193,34,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13629,13630,DB03585,DB01193,34,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13631,13632,DB00735,DB01193,34,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13632,13633,DB00472,DB01193,9,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13637,13638,DB00861,DB01193,34,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13640,13641,DB01242,DB01193,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13643,13644,DB01149,DB01193,9,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13647,13648,DB06700,DB01193,9,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13653,13654,DB00571,DB01193,25,validation,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13657,13658,DB00285,DB01193,9,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13659,13660,DB00187,DB01193,25,validation,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13660,13661,DB00373,DB01193,25,validation,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13663,13664,DB00862,DB01193,46,validation,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13667,13668,DB06237,DB01193,46,validation,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13684,13685,DB00470,DB01193,80,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13685,13686,DB01041,DB01193,25,validation,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13693,13694,DB09286,DB01193,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13695,13696,DB00433,DB01193,66,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13696,13697,DB00206,DB01193,66,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13698,13699,DB01267,DB01193,50,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13701,13702,DB00753,DB01193,25,validation,FC(F)OC(Cl)C(F)(F)F,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13706,13707,DB00818,DB01193,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13711,13712,DB00323,DB01193,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13714,13715,DB00697,DB01193,50,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13724,13725,DB01122,DB01193,51,validation,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC1=CC=CC=C1Cl,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13729,13730,DB00545,DB01193,51,validation,CN(C)C(=O)OC1=C[N+](C)=CC=C1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13733,13734,DB00944,DB01193,51,validation,CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13734,13735,DB00696,DB01193,50,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13736,13737,DB00691,DB01193,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13737,13738,DB00808,DB01193,25,validation,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13743,13744,DB01021,DB01193,66,validation,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13745,13746,DB00774,DB01193,66,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13748,13749,DB00310,DB01193,25,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13752,13753,DB00393,DB01193,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13764,13765,DB00865,DB01193,50,validation,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13769,13770,DB04948,DB01193,50,validation,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13775,13776,DB00968,DB01193,25,validation,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13779,13780,DB00966,DB01193,25,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13783,13784,DB00727,DB01193,25,validation,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13786,13787,DB00325,DB01193,25,validation,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13794,13795,DB00350,DB01193,25,validation,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13797,13798,DB00876,DB01193,25,validation,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13801,13802,DB00177,DB01193,25,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13804,13805,DB00700,DB01193,25,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13808,13809,DB00492,DB01193,25,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13811,13812,DB01029,DB01193,25,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13820,13821,DB00881,DB01193,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13822,13823,DB01611,DB01193,5,validation,CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13826,13827,DB08877,DB01193,51,validation,N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13830,13831,DB00422,DB01193,34,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13841,13842,DB00723,DB01193,25,validation,COC1=CC(C(O)C(C)N)=C(OC)C=C1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13849,13850,DB09282,DB01193,66,validation,CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13852,13853,DB00905,DB01193,66,validation,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13853,13854,DB00287,DB01193,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1
13860,13861,DB01037,DB08808,66,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
13865,13866,DB01199,DB08808,51,validation,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
13868,13869,DB00614,DB08808,66,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
13870,13871,DB00657,DB08808,66,validation,CNC1(C)C2CCC(C2)C1(C)C,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
13871,13872,DB00752,DB08808,66,validation,NC1CC1C1=CC=CC=C1,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
13883,13884,DB00418,DB08808,8,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
13891,13892,DB01118,DB08808,51,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
13893,13894,DB01024,DB08808,34,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
13897,13898,DB00812,DB08808,34,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
13907,13908,DB04743,DB08808,34,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
13922,13923,DB01097,DB08808,34,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
13928,13929,DB09216,DB08808,34,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
13932,13933,DB00806,DB08808,66,validation,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
13937,13938,DB13167,DB08808,34,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
13946,13947,DB01401,DB08808,34,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
13948,13949,DB01397,DB08808,34,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
13952,13953,DB00936,DB08808,34,validation,OC(=O)C1=CC=CC=C1O,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
13971,13972,DB00861,DB08808,34,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
13972,13973,DB00991,DB08808,34,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
13984,13985,DB00571,DB08808,66,validation,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
13996,13997,DB01359,DB08808,66,validation,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
13997,13998,DB00195,DB08808,66,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
14004,14005,DB06267,DB08808,46,validation,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
14008,14009,DB00622,DB08808,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
14009,14010,DB00477,DB08808,66,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
14013,14014,DB06712,DB08808,66,validation,COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
14015,14016,DB00734,DB08808,50,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
14022,14023,DB00206,DB08808,66,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
14023,14024,DB00708,DB08808,51,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
14044,14045,DB00981,DB08808,51,validation,[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
14054,14055,DB00691,DB08808,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
14061,14062,DB00880,DB08808,66,validation,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
14065,14066,DB00310,DB08808,66,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
14068,14069,DB00393,DB08808,66,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
14069,14070,DB01244,DB08808,66,validation,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
14081,14082,DB06262,DB08808,50,validation,N[C@@H]([C@H](O)C1=CC(O)=C(O)C=C1)C(O)=O,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
14089,14090,DB00852,DB08808,50,validation,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
14095,14096,DB01158,DB08808,66,validation,CC[N+](C)(C)CC1=CC=CC=C1Br,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
14096,14097,DB00275,DB08808,66,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
14099,14100,DB00350,DB08808,66,validation,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
14111,14112,DB00692,DB08808,66,validation,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
14116,14117,DB00881,DB08808,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
14117,14118,DB01611,DB08808,5,validation,CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
14125,14126,DB08896,DB08808,51,validation,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
14126,14127,DB01246,DB08808,66,validation,CC(CN(C)C)CN1C2=CC=CC=C2SC2=CC=CC=C12,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
14129,14130,DB00606,DB08808,66,validation,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
14131,14132,DB01119,DB08808,66,validation,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
14139,14140,DB06826,DB08808,66,validation,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1
14143,14144,DB01168,DB01580,66,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14145,14146,DB00182,DB01580,66,validation,CC(N)CC1=CC=CC=C1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14147,14148,DB01247,DB01580,66,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14157,14158,DB00752,DB01580,25,validation,NC1CC1C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14160,14161,DB01626,DB01580,66,validation,CN(CC#C)CC1=CC=CC=C1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14167,14168,DB00849,DB01580,25,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14172,14173,DB00474,DB01580,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14174,14175,DB00599,DB01580,25,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14175,14176,DB01437,DB01580,25,validation,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14176,14177,DB00346,DB01580,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14180,14181,DB01024,DB01580,34,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14181,14182,DB06736,DB01580,34,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14185,14186,DB00788,DB01580,34,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14187,14188,DB05676,DB01580,34,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14190,14191,DB00749,DB01580,34,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14192,14193,DB00744,DB01580,34,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14193,14194,DB04743,DB01580,34,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14197,14198,DB00870,DB01580,34,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14199,14200,DB00784,DB01580,34,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14207,14208,DB00795,DB01580,34,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14208,14209,DB01097,DB01580,34,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14216,14217,DB09215,DB01580,34,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14222,14223,DB13167,DB01580,34,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14224,14225,DB12598,DB01580,34,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14227,14228,DB00712,DB01580,34,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14228,14229,DB00465,DB01580,34,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14235,14236,DB09212,DB01580,34,validation,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14240,14241,DB00244,DB01580,34,validation,NC1=CC(C(O)=O)=C(O)C=C1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14252,14253,DB01017,DB01580,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14255,14256,DB08981,DB01580,34,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14256,14257,DB00861,DB01580,34,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14263,14264,DB01104,DB01580,9,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14265,14266,DB00230,DB01580,13,validation,CC(C)C[C@H](CN)CC(O)=O,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14270,14271,DB00960,DB01580,66,validation,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14272,14273,DB00571,DB01580,66,validation,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14276,14277,DB01214,DB01580,66,validation,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14289,14290,DB06267,DB01580,46,validation,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14296,14297,DB00872,DB01580,25,validation,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14302,14303,DB01075,DB01580,25,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14305,14306,DB00656,DB01580,25,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14310,14311,DB01563,DB01580,25,validation,OC(O)C(Cl)(Cl)Cl,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14320,14321,DB01189,DB01580,25,validation,FC(F)OC(F)C(F)(F)F,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14323,14324,DB09072,DB01580,53,validation,[Na+].OCCCC([O-])=O,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14324,14325,DB00486,DB01580,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14329,14330,DB01209,DB01580,25,validation,[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14331,14332,DB00831,DB01580,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14332,14333,DB00933,DB01580,25,validation,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14336,14337,DB01558,DB01580,25,validation,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14343,14344,DB00318,DB01580,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14353,14354,DB01215,DB01580,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14357,14358,DB00721,DB01580,25,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14362,14363,DB01267,DB01580,50,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14367,14368,DB00875,DB01580,25,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14368,14369,DB01065,DB01580,25,validation,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14373,14374,DB01567,DB01580,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14375,14376,DB01239,DB01580,25,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14380,14381,DB01624,DB01580,25,validation,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14385,14386,DB00996,DB01580,25,validation,NCC1(CC(O)=O)CCCCC1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14389,14390,DB00296,DB01580,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14393,14394,DB00645,DB01580,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14395,14396,DB00575,DB01580,50,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14398,14399,DB01623,DB01580,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14405,14406,DB00633,DB01580,50,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14410,14411,DB01545,DB01580,25,validation,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14412,14413,DB00683,DB01580,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14415,14416,DB00690,DB01580,25,validation,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14424,14425,DB01122,DB01580,51,validation,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC1=CC=CC=C1Cl,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14427,14428,DB00772,DB01580,51,validation,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14433,14434,DB00944,DB01580,51,validation,CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14434,14435,DB00696,DB01580,50,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14436,14437,DB00691,DB01580,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14437,14438,DB00808,DB01580,66,validation,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14439,14440,DB00714,DB01580,50,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14440,14441,DB01087,DB01580,5,validation,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14447,14448,DB00436,DB01580,66,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14454,14455,DB01115,DB01580,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14459,14460,DB01023,DB01580,66,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14462,14463,DB00449,DB01580,50,validation,CNCC(O)C1=CC(OC(=O)C(C)(C)C)=C(OC(=O)C(C)(C)C)C=C1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14467,14468,DB01186,DB01580,50,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14471,14472,DB09242,DB01580,50,validation,COC1=NC(C)=NC(Cl)=C1NC1=NCCN1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14476,14477,DB13783,DB01580,12,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14480,14481,DB00796,DB01580,66,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14481,14482,DB01158,DB01580,66,validation,CC[N+](C)(C)CC1=CC=CC=C1Br,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14483,14484,DB00325,DB01580,66,validation,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14484,14485,DB00722,DB01580,66,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14487,14488,DB00584,DB01580,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14489,14490,DB00177,DB01580,66,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14493,14494,DB09279,DB01580,25,validation,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14498,14499,DB00519,DB01580,66,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14502,14503,DB00790,DB01580,66,validation,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14508,14509,DB00613,DB01580,5,validation,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14514,14515,DB00212,DB01580,66,validation,[H][C@@](CC1=CC=CC=C1)(CS(=O)(=O)C(C)(C)C)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CC1CCCCC1)[C@@]([H])(O)[C@@]([H])(O)C1CC1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14522,14523,DB00226,DB01580,66,validation,NC(N)=NCC1COC2(CCCCC2)O1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14527,14528,DB00654,DB01580,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1,CC(C)NCC(O)COC1=CC=CC=C1OCC=C
14534,14535,DB01247,DB01210,25,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
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14541,14542,DB09241,DB01210,66,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14542,14543,DB01154,DB01210,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14544,14545,DB00794,DB01210,66,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14549,14550,DB01351,DB01210,66,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14551,14552,DB01220,DB01210,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14552,14553,DB00474,DB01210,66,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14553,14554,DB01355,DB01210,66,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14554,14555,DB00599,DB01210,66,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14567,14568,DB06736,DB01210,34,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14578,14579,DB00744,DB01210,34,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14581,14582,DB01399,DB01210,34,validation,OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14590,14591,DB04552,DB01210,34,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14595,14596,DB00469,DB01210,34,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14596,14597,DB01236,DB01210,25,validation,FCOC(C(F)(F)F)C(F)(F)F,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14604,14605,DB09084,DB01210,34,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14610,14611,DB12598,DB01210,34,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14613,14614,DB00712,DB01210,34,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14618,14619,DB01628,DB01210,34,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14620,14621,DB01009,DB01210,34,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14622,14623,DB00554,DB01210,34,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14623,14624,DB00936,DB01210,34,validation,OC(=O)C1=CC=CC=C1O,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14624,14625,DB00939,DB01210,34,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14636,14637,DB00472,DB01210,9,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14637,14638,DB00608,DB01210,5,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14639,14640,DB00500,DB01210,34,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14653,14654,DB04896,DB01210,9,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14654,14655,DB00280,DB01210,51,validation,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14663,14664,DB01580,DB01210,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14670,14671,DB00484,DB01210,25,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14674,14675,DB00872,DB01210,25,validation,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14675,14676,DB00268,DB01210,25,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14677,14678,DB00363,DB01210,25,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14678,14679,DB00477,DB01210,66,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14679,14680,DB00420,DB01210,66,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14684,14685,DB01041,DB01210,25,validation,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14686,14687,DB00486,DB01210,25,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14687,14688,DB00508,DB01210,66,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14690,14691,DB00295,DB01210,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14693,14694,DB00850,DB01210,66,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14701,14702,DB00679,DB01210,66,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14704,14705,DB00818,DB01210,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14711,14712,DB01614,DB01210,66,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14715,14716,DB00903,DB01210,25,validation,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14722,14723,DB01122,DB01210,51,validation,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC1=CC=CC=C1Cl,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14737,14738,DB01182,DB01210,9,validation,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14738,14739,DB00999,DB01210,25,validation,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14740,14741,DB00774,DB01210,25,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14741,14742,DB00232,DB01210,25,validation,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14748,14749,DB01115,DB01210,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14750,14751,DB09232,DB01210,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14755,14756,DB01023,DB01210,25,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14759,14760,DB00390,DB01210,51,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14765,14766,DB01158,DB01210,51,validation,CC[N+](C)(C)CC1=CC=CC=C1Br,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14767,14768,DB00275,DB01210,25,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14770,14771,DB00742,DB01210,25,validation,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14777,14778,DB00350,DB01210,25,validation,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14779,14780,DB00584,DB01210,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14784,14785,DB09477,DB01210,25,validation,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14788,14789,DB00922,DB01210,25,validation,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14799,14800,DB00692,DB01210,25,validation,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14807,14808,DB01113,DB01210,25,validation,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14812,14813,DB01608,DB01210,66,validation,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14813,14814,DB01622,DB01210,66,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
14829,14830,DB01171,DB09026,66,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
14835,14836,DB09245,DB09026,66,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
14838,14839,DB00252,DB09026,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
14845,14846,DB00312,DB09026,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
14862,14863,DB01162,DB09026,25,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
14865,14866,DB00598,DB09026,25,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
14875,14876,DB00788,DB09026,34,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
14878,14879,DB00573,DB09026,34,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
14884,14885,DB04743,DB09026,34,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
14887,14888,DB01399,DB09026,34,validation,OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
14891,14892,DB00784,DB09026,34,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
14895,14896,DB06737,DB09026,34,validation,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
14898,14899,DB02709,DB09026,34,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
14912,14913,DB00210,DB09026,34,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
14917,14918,DB01050,DB09026,34,validation,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
14918,14919,DB13167,DB09026,34,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
14919,14920,DB00586,DB09026,34,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
14920,14921,DB12598,DB09026,34,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
14925,14926,DB00461,DB09026,34,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
14930,14931,DB01397,DB09026,34,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
14936,14937,DB08880,DB09026,34,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
14941,14942,DB00343,DB09026,25,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
14943,14944,DB08984,DB09026,34,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
14945,14946,DB00337,DB09026,34,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
14948,14949,DB06725,DB09026,34,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
14958,14959,DB00458,DB09026,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
14964,14965,DB00866,DB09026,66,validation,CC(C)NCC(O)COC1=CC=CC=C1CC=C,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
14972,14973,DB01210,DB09026,25,validation,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
14978,14979,DB00612,DB09026,25,validation,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
14980,14981,DB00373,DB09026,25,validation,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
14998,14999,DB00582,DB09026,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
15000,15001,DB09074,DB09026,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
15005,15006,DB01211,DB09026,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
15009,15010,DB00289,DB09026,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
15014,15015,DB09065,DB09026,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
15015,15016,DB00976,DB09026,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
15021,15022,DB00091,DB09026,9,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
15024,15025,DB08899,DB09026,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
15028,15029,DB08933,DB09026,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
15054,15055,DB00323,DB09026,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
15061,15062,DB00887,DB09026,25,validation,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
15067,15068,DB00999,DB09026,25,validation,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
15068,15069,DB09063,DB09026,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
15071,15072,DB00774,DB09026,66,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
15076,15077,DB00524,DB09026,25,validation,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
15080,15081,DB01244,DB09026,66,validation,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
15090,15091,DB09242,DB09026,66,validation,COC1=NC(C)=NC(Cl)=C1NC1=NCCN1,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
15091,15092,DB00629,DB09026,66,validation,NC(N)=NN=CC1=C(Cl)C=CC=C1Cl,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
15097,15098,DB08931,DB09026,25,validation,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
15100,15101,DB00325,DB09026,25,validation,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
15110,15111,DB01229,DB09026,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
15116,15117,DB01612,DB09026,25,validation,CCCCCON=O,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
15118,15119,DB05271,DB09026,25,validation,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
15121,15122,DB00413,DB09026,25,validation,CCCN[C@H]1CCC2=C(C1)SC(N)=N2,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
15126,15127,DB01113,DB09026,25,validation,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
15130,15131,DB00422,DB09026,34,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
15133,15134,DB08820,DB09026,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
15134,15135,DB02703,DB09026,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
15141,15142,DB01119,DB09026,66,validation,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
15145,15146,DB00654,DB09026,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
15151,15152,DB01609,DB09026,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
15158,15159,DB01037,DB00612,66,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15174,15175,DB00252,DB00612,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15182,15183,DB00238,DB00612,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15183,15184,DB01201,DB00612,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15187,15188,DB00418,DB00612,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15188,15189,DB01220,DB00612,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15200,15201,DB00688,DB00612,34,validation,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15202,15203,DB00972,DB00612,34,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15208,15209,DB00814,DB00612,34,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15209,15210,DB05676,DB00612,34,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15212,15213,DB00749,DB00612,34,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15224,15225,DB08991,DB00612,34,validation,COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15230,15231,DB07615,DB00612,34,validation,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15231,15232,DB00795,DB00612,34,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15232,15233,DB01097,DB00612,34,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15236,15237,DB01236,DB00612,25,validation,FCOC(C(F)(F)F)C(F)(F)F,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15242,15243,DB00768,DB00612,34,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15249,15250,DB13167,DB00612,34,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15250,15251,DB00586,DB00612,34,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15252,15253,DB01014,DB00612,34,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15260,15261,DB00208,DB00612,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15265,15266,DB00936,DB00612,34,validation,OC(=O)C1=CC=CC=C1O,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15274,15275,DB08984,DB00612,34,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15275,15276,DB03585,DB00612,34,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15276,15277,DB00337,DB00612,34,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15277,15278,DB00735,DB00612,34,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15283,15284,DB00861,DB00612,34,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15287,15288,DB00176,DB00612,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15291,15292,DB00458,DB00612,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15295,15296,DB01104,DB00612,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15312,15313,DB00195,DB00612,25,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15322,15323,DB00333,DB00612,5,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15328,15329,DB00582,DB00612,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15329,15330,DB01167,DB00612,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15339,15340,DB04855,DB00612,51,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15342,15343,DB00951,DB00612,5,validation,NNC(=O)C1=CC=NC=C1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15350,15351,DB00976,DB00612,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15355,15356,DB01156,DB00612,5,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15360,15361,DB00283,DB00612,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15362,15363,DB09039,DB00612,5,validation,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15369,15370,DB08933,DB00612,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15371,15372,DB00477,DB00612,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15381,15382,DB00681,DB00612,25,validation,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15387,15388,DB00933,DB00612,66,validation,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15394,15395,DB01267,DB00612,50,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15395,15396,DB00292,DB00612,50,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15396,15397,DB00899,DB00612,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15399,15400,DB01238,DB00612,66,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15402,15403,DB00907,DB00612,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15420,15421,DB00843,DB00612,51,validation,COC1=C(OC)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15421,15422,DB01122,DB00612,51,validation,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC1=CC=CC=C1Cl,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15426,15427,DB00545,DB00612,51,validation,CN(C)C(=O)OC1=C[N+](C)=CC=C1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15429,15430,DB00677,DB00612,51,validation,CC(C)OP(F)(=O)OC(C)C,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15435,15436,DB00714,DB00612,50,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15438,15439,DB09063,DB00612,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15441,15442,DB00310,DB00612,25,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15449,15450,DB00528,DB00612,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15455,15456,DB00668,DB00612,50,validation,CNC[C@H](O)C1=CC(O)=C(O)C=C1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15460,15461,DB00935,DB00612,50,validation,CC1=CC(=C(O)C(C)=C1CC1=NCCN1)C(C)(C)C,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15463,15464,DB01577,DB00612,50,validation,CN[C@@H](C)CC1=CC=CC=C1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15465,15466,DB00390,DB00612,51,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15473,15474,DB00755,DB00612,25,validation,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15479,15480,DB00384,DB00612,25,validation,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15480,15481,DB00177,DB00612,25,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15482,15483,DB05271,DB00612,25,validation,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15502,15503,DB08896,DB00612,51,validation,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15508,15509,DB00606,DB00612,66,validation,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15512,15513,DB01119,DB00612,66,validation,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15514,15515,DB09282,DB00612,66,validation,CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15516,15517,DB09330,DB00612,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
15530,15531,DB01171,DB00373,5,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15531,15532,DB01367,DB00373,66,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15533,15534,DB00908,DB00373,5,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15539,15540,DB00252,DB00373,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15546,15547,DB00312,DB00373,66,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15549,15550,DB00849,DB00373,66,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15553,15554,DB00559,DB00373,66,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15557,15558,DB00599,DB00373,66,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15566,15567,DB06736,DB00373,34,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15571,15572,DB00814,DB00373,34,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15572,15573,DB05676,DB00373,34,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15574,15575,DB04951,DB00373,34,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15575,15576,DB00749,DB00373,34,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15586,15587,DB06737,DB00373,34,validation,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15591,15592,DB00795,DB00373,34,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15595,15596,DB00469,DB00373,34,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15597,15598,DB00328,DB00373,34,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15600,15601,DB09216,DB00373,34,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15606,15607,DB00932,DB00373,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15609,15610,DB13167,DB00373,34,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15615,15616,DB00465,DB00373,34,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15626,15627,DB00936,DB00373,34,validation,OC(=O)C1=CC=CC=C1O,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15630,15631,DB01088,DB00373,66,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15641,15642,DB06725,DB00373,34,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15650,15651,DB01242,DB00373,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15651,15652,DB00458,DB00373,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15673,15674,DB00196,DB00373,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15678,15679,DB12332,DB00373,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15680,15681,DB00243,DB00373,9,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15681,15682,DB01026,DB00373,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15684,15685,DB00246,DB00373,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15687,15688,DB00625,DB00373,5,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15690,15691,DB00289,DB00373,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15696,15697,DB09065,DB00373,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15697,15698,DB06603,DB00373,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15699,15700,DB06414,DB00373,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15711,15712,DB05812,DB00373,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15713,15714,DB08933,DB00373,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15721,15722,DB09120,DB00373,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15731,15732,DB00486,DB00373,25,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15755,15756,DB00323,DB00373,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15757,15758,DB01614,DB00373,66,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15765,15766,DB01245,DB00373,51,validation,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15772,15773,DB00545,DB00373,51,validation,CN(C)C(=O)OC1=C[N+](C)=CC=C1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15773,15774,DB01400,DB00373,51,validation,CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15776,15777,DB00944,DB00373,51,validation,CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15778,15779,DB01200,DB00373,50,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15783,15784,DB01182,DB00373,9,validation,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15784,15785,DB00232,DB00373,25,validation,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15788,15789,DB01244,DB00373,25,validation,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15789,15790,DB01115,DB00373,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15795,15796,DB00217,DB00373,50,validation,CN\C(NCC1=CC=CC=C1)=N/C,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15803,15804,DB09242,DB00373,50,validation,COC1=NC(C)=NC(Cl)=C1NC1=NCCN1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15806,15807,DB00852,DB00373,50,validation,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15810,15811,DB01158,DB00373,51,validation,CC[N+](C)(C)CC1=CC=CC=C1Br,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15812,15813,DB00325,DB00373,25,validation,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15814,15815,DB00755,DB00373,25,validation,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15815,15816,DB00631,DB00373,25,validation,[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15817,15818,DB01229,DB00373,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15819,15820,DB00922,DB00373,25,validation,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15824,15825,DB00178,DB00373,25,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15825,15826,DB01611,DB00373,5,validation,CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15826,15827,DB08881,DB00373,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15835,15836,DB08896,DB00373,51,validation,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15836,15837,DB01246,DB00373,66,validation,CC(CN(C)C)CN1C2=CC=CC=C2SC2=CC=CC=C12,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15837,15838,DB00680,DB00373,66,validation,CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15842,15843,DB09282,DB00373,66,validation,CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
15846,15847,DB01168,DB00335,66,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15853,15854,DB00780,DB00335,66,validation,NNCCC1=CC=CC=C1,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15857,15858,DB00614,DB00335,66,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15859,15860,DB00752,DB00335,66,validation,NC1CC1C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15863,15864,DB01626,DB00335,66,validation,CN(CC#C)CC1=CC=CC=C1,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15883,15884,DB01024,DB00335,34,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15884,15885,DB00972,DB00335,34,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15890,15891,DB00814,DB00335,34,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15895,15896,DB01283,DB00335,34,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15901,15902,DB00870,DB00335,34,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15902,15903,DB00784,DB00335,34,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15903,15904,DB08991,DB00335,34,validation,COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15911,15912,DB01097,DB00335,34,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15913,15914,DB00469,DB00335,34,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15921,15922,DB00210,DB00335,34,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15923,15924,DB09084,DB00335,34,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15926,15927,DB13167,DB00335,34,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15931,15932,DB00712,DB00335,34,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15932,15933,DB00465,DB00335,34,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15936,15937,DB01628,DB00335,34,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15937,15938,DB01397,DB00335,34,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15938,15939,DB01009,DB00335,34,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15949,15950,DB08984,DB00335,34,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15952,15953,DB00735,DB00335,34,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15954,15955,DB00608,DB00335,5,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15957,15958,DB08981,DB00335,34,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15960,15961,DB00468,DB00335,66,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15962,15963,DB00458,DB00335,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15975,15976,DB00195,DB00335,25,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15986,15987,DB00268,DB00335,50,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15987,15988,DB00363,DB00335,25,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15991,15992,DB01043,DB00335,51,validation,CC12CC3CC(C)(C1)CC(N)(C3)C2,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15994,15995,DB01189,DB00335,25,validation,FC(F)OC(F)C(F)(F)F,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15995,15996,DB00486,DB00335,25,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15996,15997,DB00508,DB00335,66,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
15997,15998,DB00831,DB00335,66,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
16001,16002,DB09286,DB00335,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
16004,16005,DB00206,DB00335,66,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
16008,16009,DB00753,DB00335,25,validation,FC(F)OC(Cl)C(F)(F)F,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
16010,16011,DB01238,DB00335,66,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
16013,16014,DB00296,DB00335,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
16025,16026,DB00214,DB00335,25,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
16028,16029,DB01245,DB00335,51,validation,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
16029,16030,DB00843,DB00335,51,validation,COC1=C(OC)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
16033,16034,DB00772,DB00335,51,validation,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
16034,16035,DB01010,DB00335,51,validation,CC[N+](C)(C)C1=CC(O)=CC=C1,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
16045,16046,DB01182,DB00335,9,validation,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
16056,16057,DB00449,DB00335,50,validation,CNCC(O)C1=CC(OC(=O)C(C)(C)C)=C(OC(=O)C(C)(C)C)C=C1,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
16062,16063,DB06711,DB00335,50,validation,C(C1=NCCN1)C1=CC=CC2=CC=CC=C12,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
16064,16065,DB00935,DB00335,50,validation,CC1=CC(=C(O)C(C)=C1CC1=NCCN1)C(C)(C)C,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
16072,16073,DB01158,DB00335,51,validation,CC[N+](C)(C)CC1=CC=CC=C1Br,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
16073,16074,DB00275,DB00335,25,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
16074,16075,DB00325,DB00335,25,validation,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
16075,16076,DB09112,DB00335,25,validation,ON=O,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
16078,16079,DB01229,DB00335,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
16081,16082,DB05271,DB00335,25,validation,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
16088,16089,DB00613,DB00335,5,validation,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
16093,16094,DB01392,DB00335,34,validation,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
16096,16097,DB08896,DB00335,51,validation,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
16098,16099,DB00680,DB00335,66,validation,CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
16100,16101,DB00226,DB00335,66,validation,NC(N)=NCC1COC2(CCCCC2)O1,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
16101,16102,DB01119,DB00335,66,validation,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
16105,16106,DB01600,DB00598,34,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16107,16108,DB01168,DB00598,66,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16110,16111,DB00182,DB00598,25,validation,CC(N)CC1=CC=CC=C1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16116,16117,DB01199,DB00598,51,validation,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16122,16123,DB00752,DB00598,5,validation,NC1CC1C1=CC=CC=C1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16124,16125,DB09245,DB00598,66,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16125,16126,DB01626,DB00598,66,validation,CN(CC#C)CC1=CC=CC=C1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16128,16129,DB00794,DB00598,66,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16143,16144,DB00421,DB00598,25,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16145,16146,DB01069,DB00598,66,validation,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16148,16149,DB01024,DB00598,34,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16152,16153,DB00812,DB00598,34,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16155,16156,DB00814,DB00598,34,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16156,16157,DB05676,DB00598,34,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16170,16171,DB06737,DB00598,34,validation,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16178,16179,DB00469,DB00598,34,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16185,16186,DB00210,DB00598,34,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16187,16188,DB09084,DB00598,34,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16195,16196,DB06196,DB00598,34,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16202,16203,DB00208,DB00598,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16203,16204,DB01397,DB00598,34,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16219,16220,DB00735,DB00598,34,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16224,16225,DB08981,DB00598,34,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16226,16227,DB00991,DB00598,34,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16229,16230,DB01151,DB00598,5,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16230,16231,DB00215,DB00598,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16236,16237,DB01104,DB00598,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16239,16240,DB06700,DB00598,9,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16242,16243,DB00280,DB00598,51,validation,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16251,16252,DB01580,DB00598,73,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16252,16253,DB01295,DB00598,73,validation,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16254,16255,DB08808,DB00598,73,validation,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16258,16259,DB00187,DB00598,73,validation,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16260,16261,DB00521,DB00598,73,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16262,16263,DB00195,DB00598,73,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16263,16264,DB01203,DB00598,73,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16269,16270,DB06267,DB00598,66,validation,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16284,16285,DB00188,DB00598,25,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16289,16290,DB06603,DB00598,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16291,16292,DB01156,DB00598,5,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16294,16295,DB00283,DB00598,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16295,16296,DB06697,DB00598,5,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16297,16298,DB00349,DB00598,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16302,16303,DB00420,DB00598,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16303,16304,DB00320,DB00598,50,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16305,16306,DB00169,DB00598,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16307,16308,DB01043,DB00598,51,validation,CC12CC3CC(C)(C1)CC(N)(C3)C2,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16309,16310,DB00381,DB00598,25,validation,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16314,16315,DB01189,DB00598,25,validation,FC(F)OC(F)C(F)(F)F,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16335,16336,DB00813,DB00598,51,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16336,16337,DB00575,DB00598,50,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16337,16338,DB01615,DB00598,66,validation,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16342,16343,DB00697,DB00598,50,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16343,16344,DB01159,DB00598,25,validation,FC(F)(F)C(Cl)Br,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16345,16346,DB01403,DB00598,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16346,16347,DB00214,DB00598,25,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16356,16357,DB00545,DB00598,51,validation,CN(C)C(=O)OC1=C[N+](C)=CC=C1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16360,16361,DB00944,DB00598,51,validation,CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16362,16363,DB01200,DB00598,50,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16365,16366,DB01087,DB00598,5,validation,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16366,16367,DB01182,DB00598,9,validation,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16369,16370,DB00310,DB00598,25,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16373,16374,DB01115,DB00598,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16383,16384,DB01186,DB00598,50,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16391,16392,DB00390,DB00598,51,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16395,16396,DB01158,DB00598,51,validation,CC[N+](C)(C)CC1=CC=CC=C1Br,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16401,16402,DB00350,DB00598,25,validation,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16402,16403,DB00584,DB00598,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16403,16404,DB00594,DB00598,25,validation,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16420,16421,DB01608,DB00598,66,validation,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16433,16434,DB00226,DB00598,66,validation,NC(N)=NCC1COC2(CCCCC2)O1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16435,16436,DB04840,DB00598,66,validation,NC(=N)N1CCC2=CC=CC=C2C1,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
16444,16445,DB01247,DB01275,66,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,NNC1=NN=CC2=CC=CC=C12
16447,16448,DB00780,DB01275,66,validation,NNCCC1=CC=CC=C1,NNC1=NN=CC2=CC=CC=C12
16455,16456,DB01626,DB01275,66,validation,CN(CC#C)CC1=CC=CC=C1,NNC1=NN=CC2=CC=CC=C12
16463,16464,DB00559,DB01275,66,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,NNC1=NN=CC2=CC=CC=C12
16483,16484,DB00788,DB01275,34,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,NNC1=NN=CC2=CC=CC=C12
16497,16498,DB08991,DB01275,34,validation,COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1,NNC1=NN=CC2=CC=CC=C12
16501,16502,DB00975,DB01275,25,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,NNC1=NN=CC2=CC=CC=C12
16502,16503,DB02709,DB01275,34,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,NNC1=NN=CC2=CC=CC=C12
16503,16504,DB04552,DB01275,34,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,NNC1=NN=CC2=CC=CC=C12
16507,16508,DB06802,DB01275,34,validation,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N,NNC1=NN=CC2=CC=CC=C12
16524,16525,DB12598,DB01275,34,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,NNC1=NN=CC2=CC=CC=C12
16535,16536,DB09212,DB01275,34,validation,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1,NNC1=NN=CC2=CC=CC=C12
16540,16541,DB00244,DB01275,34,validation,NC1=CC(C(O)=O)=C(O)C=C1,NNC1=NN=CC2=CC=CC=C12
16543,16544,DB00605,DB01275,34,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,NNC1=NN=CC2=CC=CC=C12
16553,16554,DB08981,DB01275,34,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,NNC1=NN=CC2=CC=CC=C12
16557,16558,DB01242,DB01275,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,NNC1=NN=CC2=CC=CC=C12
16561,16562,DB00571,DB01275,25,validation,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12,NNC1=NN=CC2=CC=CC=C12
16563,16564,DB09204,DB01275,25,validation,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O,NNC1=NN=CC2=CC=CC=C12
16567,16568,DB01214,DB01275,25,validation,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1,NNC1=NN=CC2=CC=CC=C12
16569,16570,DB00612,DB01275,25,validation,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1,NNC1=NN=CC2=CC=CC=C12
16572,16573,DB00521,DB01275,25,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,NNC1=NN=CC2=CC=CC=C12
16584,16585,DB00268,DB01275,25,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,NNC1=NN=CC2=CC=CC=C12
16586,16587,DB00363,DB01275,25,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,NNC1=NN=CC2=CC=CC=C12
16588,16589,DB00320,DB01275,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,NNC1=NN=CC2=CC=CC=C12
16591,16592,DB01041,DB01275,25,validation,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12,NNC1=NN=CC2=CC=CC=C12
16599,16600,DB00899,DB01275,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,NNC1=NN=CC2=CC=CC=C12
16618,16619,DB00248,DB01275,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,NNC1=NN=CC2=CC=CC=C12
16619,16620,DB01200,DB01275,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,NNC1=NN=CC2=CC=CC=C12
16620,16621,DB01253,DB01275,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,NNC1=NN=CC2=CC=CC=C12
16621,16622,DB00691,DB01275,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,NNC1=NN=CC2=CC=CC=C12
16623,16624,DB01169,DB01275,25,validation,O=[As]O[As]=O,NNC1=NN=CC2=CC=CC=C12
16624,16625,DB00714,DB01275,25,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,NNC1=NN=CC2=CC=CC=C12
16627,16628,DB00232,DB01275,25,validation,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,NNC1=NN=CC2=CC=CC=C12
16629,16630,DB00310,DB01275,25,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,NNC1=NN=CC2=CC=CC=C12
16630,16631,DB00524,DB01275,25,validation,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O,NNC1=NN=CC2=CC=CC=C12
16638,16639,DB01186,DB01275,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,NNC1=NN=CC2=CC=CC=C12
16653,16654,DB00755,DB01275,25,validation,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O,NNC1=NN=CC2=CC=CC=C12
16655,16656,DB00722,DB01275,25,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,NNC1=NN=CC2=CC=CC=C12
16656,16657,DB00631,DB01275,25,validation,[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12,NNC1=NN=CC2=CC=CC=C12
16663,16664,DB00384,DB01275,25,validation,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1,NNC1=NN=CC2=CC=CC=C12
16666,16667,DB00700,DB01275,25,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC,NNC1=NN=CC2=CC=CC=C12
16672,16673,DB01029,DB01275,25,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,NNC1=NN=CC2=CC=CC=C12
16679,16680,DB00542,DB01275,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O,NNC1=NN=CC2=CC=CC=C12
16685,16686,DB00699,DB01275,25,validation,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC,NNC1=NN=CC2=CC=CC=C12
16691,16692,DB00821,DB04846,34,validation,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16703,16704,DB01367,DB04846,66,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16706,16707,DB00657,DB04846,66,validation,CNC1(C)C2CCC(C2)C1(C)C,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16707,16708,DB00752,DB04846,66,validation,NC1CC1C1=CC=CC=C1,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16713,16714,DB01154,DB04846,8,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16715,16716,DB01320,DB04846,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16730,16731,DB01355,DB04846,8,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16733,16734,DB00705,DB04846,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16735,16736,DB01069,DB04846,66,validation,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16737,16738,DB00924,DB04846,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16740,16741,DB00972,DB04846,34,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16749,16750,DB04951,DB04846,34,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16751,16752,DB01283,DB04846,34,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16755,16756,DB00254,DB04846,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16783,16784,DB00806,DB04846,66,validation,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16786,16787,DB08797,DB04846,34,validation,NC(=O)C1=CC=CC=C1O,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16791,16792,DB01014,DB04846,34,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16794,16795,DB00465,DB04846,34,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16800,16801,DB00208,DB04846,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16801,16802,DB01397,DB04846,34,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16810,16811,DB00482,DB04846,34,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16811,16812,DB00605,DB04846,34,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16822,16823,DB00500,DB04846,34,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16824,16825,DB00344,DB04846,25,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16832,16833,DB00227,DB04846,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16835,16836,DB01151,DB04846,25,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16836,16837,DB01242,DB04846,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16857,16858,DB04861,DB04846,36,validation,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16861,16862,DB00521,DB04846,66,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16866,16867,DB01263,DB04846,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16877,16878,DB00648,DB04846,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16883,16884,DB00243,DB04846,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16884,16885,DB01026,DB04846,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16889,16890,DB00289,DB04846,61,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16890,16891,DB01264,DB04846,5,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16893,16894,DB00224,DB04846,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16898,16899,DB06636,DB04846,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16904,16905,DB08899,DB04846,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16912,16913,DB01043,DB04846,51,validation,CC12CC3CC(C)(C1)CC(N)(C3)C2,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16917,16918,DB00508,DB04846,66,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16924,16925,DB00708,DB04846,51,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16931,16932,DB00813,DB04846,51,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16932,16933,DB00575,DB04846,50,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16941,16942,DB01245,DB04846,51,validation,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16942,16943,DB00843,DB04846,51,validation,COC1=C(OC)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16950,16951,DB01233,DB04846,51,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16952,16953,DB00944,DB04846,51,validation,CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16957,16958,DB00714,DB04846,50,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16959,16960,DB01182,DB04846,9,validation,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16970,16971,DB00368,DB04846,50,validation,NC[C@H](O)C1=CC(O)=C(O)C=C1,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16994,16995,DB00584,DB04846,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
16998,16999,DB01275,DB04846,66,validation,NNC1=NN=CC2=CC=CC=C12,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
17002,17003,DB00797,DB04846,66,validation,C(C1=NCCN1)C1=CC=CC=C1,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
17008,17009,DB00178,DB04846,66,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
17012,17013,DB08881,DB04846,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
17013,17014,DB00613,DB04846,5,validation,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
17018,17019,DB00422,DB04846,34,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
17022,17023,DB06290,DB04846,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
17025,17026,DB08896,DB04846,51,validation,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
17026,17027,DB01246,DB04846,66,validation,CC(CN(C)C)CN1C2=CC=CC=C2SC2=CC=CC=C12,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
17031,17032,DB00610,DB04846,25,validation,C[C@H](N)[C@H](O)C1=CC(O)=CC=C1,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
17037,17038,DB00869,DB04846,66,validation,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
17044,17045,DB09282,DB04846,66,validation,CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
17045,17046,DB01170,DB04846,66,validation,NC(N)=NCCN1CCCCCCC1,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
17057,17058,DB00496,DB00195,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17061,17062,DB09244,DB00195,66,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17065,17066,DB00614,DB00195,66,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17075,17076,DB01174,DB00195,66,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17083,17084,DB00559,DB00195,66,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17085,17086,DB01355,DB00195,66,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17095,17096,DB00812,DB00195,34,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17097,17098,DB00788,DB00195,34,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17103,17104,DB01283,DB00195,34,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17116,17117,DB07615,DB00195,34,validation,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17117,17118,DB00795,DB00195,34,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17125,17126,DB00945,DB00195,34,validation,CC(=O)OC1=CC=CC=C1C(O)=O,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17126,17127,DB09216,DB00195,34,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17132,17133,DB00932,DB00195,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17141,17142,DB00465,DB00195,34,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17157,17158,DB08439,DB00195,34,validation,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17167,17168,DB00861,DB00195,34,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17176,17177,DB00501,DB00195,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17184,17185,DB00187,DB00195,25,validation,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17202,17203,DB01264,DB00195,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17204,17205,DB06708,DB00195,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17205,17206,DB00224,DB00195,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17212,17213,DB00283,DB00195,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17220,17221,DB00320,DB00195,50,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17222,17223,DB09120,DB00195,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17239,17240,DB00292,DB00195,50,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17250,17251,DB00633,DB00195,50,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17254,17255,DB01403,DB00195,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17255,17256,DB00358,DB00195,51,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17262,17263,DB00772,DB00195,51,validation,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17265,17266,DB01400,DB00195,51,validation,CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17268,17269,DB00696,DB00195,50,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17269,17270,DB01200,DB00195,50,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17271,17272,DB00714,DB00195,50,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17274,17275,DB06694,DB00195,50,validation,CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17282,17283,DB00865,DB00195,50,validation,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17302,17303,DB00922,DB00195,25,validation,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17318,17319,DB00201,DB00195,5,validation,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17319,17320,DB00300,DB00195,5,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17323,17324,DB00680,DB00195,66,validation,CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17326,17327,DB09282,DB00195,66,validation,CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17327,17328,DB04839,DB00195,8,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
17332,17333,DB01090,DB01136,66,validation,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17335,17336,DB00496,DB01136,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17336,17337,DB00182,DB01136,66,validation,CC(N)CC1=CC=CC=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17337,17338,DB01037,DB01136,66,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17342,17343,DB01199,DB01136,51,validation,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17343,17344,DB01171,DB01136,66,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17346,17347,DB00908,DB01136,5,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17349,17350,DB00752,DB01136,5,validation,NC1CC1C1=CC=CC=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17354,17355,DB00252,DB01136,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17359,17360,DB00794,DB01136,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17360,17361,DB01174,DB01136,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17362,17363,DB00238,DB01136,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17373,17374,DB01601,DB01136,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17374,17375,DB00705,DB01136,9,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17375,17376,DB00421,DB01136,25,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17379,17380,DB01118,DB01136,9,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17385,17386,DB00812,DB01136,34,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17387,17388,DB00788,DB01136,34,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17388,17389,DB00814,DB01136,34,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17391,17392,DB04951,DB01136,34,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17393,17394,DB01283,DB01136,34,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17403,17404,DB08991,DB01136,34,validation,COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17406,17407,DB00975,DB01136,51,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17408,17409,DB04552,DB01136,34,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17409,17410,DB00795,DB01136,34,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17415,17416,DB00328,DB01136,34,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17416,17417,DB00179,DB01136,34,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17418,17419,DB09215,DB01136,34,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17422,17423,DB09084,DB01136,34,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17426,17427,DB01050,DB01136,34,validation,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17432,17433,DB00712,DB01136,34,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17433,17434,DB00465,DB01136,34,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17435,17436,DB08816,DB01136,9,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17441,17442,DB01009,DB01136,34,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17442,17443,DB09212,DB01136,34,validation,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17446,17447,DB08880,DB01136,8,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17456,17457,DB00735,DB01136,34,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17465,17466,DB00468,DB01136,9,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17470,17471,DB00215,DB01136,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17471,17472,DB01242,DB01136,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17477,17478,DB01124,DB01136,9,validation,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17482,17483,DB00263,DB01136,9,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17492,17493,DB00571,DB01136,73,validation,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17500,17501,DB01295,DB01136,73,validation,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17502,17503,DB08808,DB01136,73,validation,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17507,17508,DB00373,DB01136,73,validation,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17523,17524,DB00220,DB01136,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17533,17534,DB01026,DB01136,9,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17541,17542,DB06595,DB01136,9,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17542,17543,DB00951,DB01136,5,validation,NNC(=O)C1=CC=NC=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17545,17546,DB00188,DB01136,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17546,17547,DB06708,DB01136,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17566,17567,DB05812,DB01136,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17567,17568,DB08873,DB01136,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17574,17575,DB00320,DB01136,50,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17581,17582,DB01043,DB01136,51,validation,CC12CC3CC(C)(C1)CC(N)(C3)C2,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17584,17585,DB00381,DB01136,25,validation,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17594,17595,DB00295,DB01136,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17602,17603,DB01267,DB01136,50,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17611,17612,DB00296,DB01136,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17612,17613,DB00818,DB01136,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17614,17615,DB00575,DB01136,50,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17621,17622,DB01159,DB01136,25,validation,FC(F)(F)C(Cl)Br,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17622,17623,DB09118,DB01136,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17624,17625,DB00903,DB01136,25,validation,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17625,17626,DB00214,DB01136,25,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17633,17634,DB00981,DB01136,51,validation,[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17635,17636,DB01010,DB01136,51,validation,CC[N+](C)(C)C1=CC(O)=CC=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17643,17644,DB00691,DB01136,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17644,17645,DB00808,DB01136,25,validation,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17650,17651,DB01182,DB01136,9,validation,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17654,17655,DB00880,DB01136,25,validation,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17664,17665,DB00401,DB01136,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17667,17668,DB06707,DB01136,50,validation,C[C@H](N)[C@H](O)C1=CC(O)=C(O)C=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17668,17669,DB00368,DB01136,50,validation,NC[C@H](O)C1=CC(O)=C(O)C=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17669,17670,DB00449,DB01136,50,validation,CNCC(O)C1=CC(OC(=O)C(C)(C)C)=C(OC(=O)C(C)(C)C)C=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17675,17676,DB06711,DB01136,50,validation,C(C1=NCCN1)C1=CC=CC2=CC=CC=C12,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17679,17680,DB00629,DB01136,50,validation,NC(N)=NN=CC1=C(Cl)C=CC=C1Cl,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17683,17684,DB00390,DB01136,51,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17699,17700,DB00722,DB01136,25,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17706,17707,DB00384,DB01136,25,validation,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17723,17724,DB00703,DB01136,25,validation,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17734,17735,DB01101,DB01136,9,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17736,17737,DB09073,DB01136,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17749,17750,DB00277,DB01136,5,validation,CN1C2=C(NC=N2)C(=O)N(C)C1=O,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17755,17756,DB02703,DB01136,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17757,17758,DB09048,DB01136,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17765,17766,DB00654,DB01136,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
17779,17780,DB00794,DB00421,66,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17784,17785,DB00418,DB00421,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17788,17789,DB00706,DB00421,25,validation,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17794,17795,DB06739,DB00421,34,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17797,17798,DB00788,DB00421,34,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17799,17800,DB05676,DB00421,34,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17800,17801,DB00573,DB00421,34,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17803,17804,DB01283,DB00421,34,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17805,17806,DB00744,DB00421,34,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17809,17810,DB01435,DB00421,34,validation,CN1N(C(=O)C=C1C)C1=CC=CC=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17816,17817,DB02709,DB00421,34,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17822,17823,DB00469,DB00421,34,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17826,17827,DB00945,DB00421,34,validation,CC(=O)OC1=CC=CC=C1C(O)=O,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17828,17829,DB09215,DB00421,34,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17831,17832,DB09084,DB00421,34,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17833,17834,DB01050,DB00421,34,validation,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17837,17838,DB01014,DB00421,34,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17839,17840,DB00712,DB00421,34,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17845,17846,DB01397,DB00421,34,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17848,17849,DB00554,DB00421,34,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17856,17857,DB00343,DB00421,25,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17860,17861,DB00337,DB00421,34,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17861,17862,DB00735,DB00421,34,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17864,17865,DB00500,DB00421,34,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17871,17872,DB00193,DB00421,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17875,17876,DB00264,DB00421,25,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17876,17877,DB01580,DB00421,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17889,17890,DB06712,DB00421,25,validation,COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17897,17898,DB00486,DB00421,25,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17906,17907,DB00206,DB00421,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17908,17909,DB06738,DB00421,25,validation,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17909,17910,DB00899,DB00421,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17913,17914,DB01238,DB00421,66,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17915,17916,DB01192,DB00421,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17922,17923,DB00454,DB00421,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17929,17930,DB00854,DB00421,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17931,17932,DB00214,DB00421,25,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17934,17935,DB00440,DB00421,60,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17943,17944,DB09232,DB00421,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17947,17948,DB00528,DB00421,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17948,17949,DB09242,DB00421,25,validation,COC1=NC(C)=NC(Cl)=C1NC1=NCCN1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17949,17950,DB13783,DB00421,12,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17954,17955,DB00325,DB00421,25,validation,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17956,17957,DB00755,DB00421,25,validation,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17958,17959,DB00350,DB00421,25,validation,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17959,17960,DB00594,DB00421,60,validation,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17971,17972,DB00413,DB00421,25,validation,CCCN[C@H]1CCC2=C(C1)SC(N)=N2,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17972,17973,DB00692,DB00421,25,validation,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17975,17976,DB00956,DB00421,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17978,17979,DB06212,DB00421,60,validation,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17979,17980,DB09220,DB00421,66,validation,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
17983,17984,DB03754,DB00720,8,validation,NC(CO)(CO)CO,OP(O)(=O)C(Cl)(Cl)P(O)(O)=O
17984,17985,DB01370,DB00720,8,validation,[Al],OP(O)(=O)C(Cl)(Cl)P(O)(O)=O
17989,17990,DB09281,DB00720,8,validation,[Mg++].[Mg++].[O-][Si](=O)O[Si]([O-])([O-])O[Si]([O-])=O,OP(O)(=O)C(Cl)(Cl)P(O)(O)=O
17990,17991,DB01377,DB00720,8,validation,O=[Mg],OP(O)(=O)C(Cl)(Cl)P(O)(O)=O
17994,17995,DB06736,DB00720,25,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,OP(O)(=O)C(Cl)(Cl)P(O)(O)=O
18015,18016,DB08976,DB00720,25,validation,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1,OP(O)(=O)C(Cl)(Cl)P(O)(O)=O
18025,18026,DB00945,DB00720,25,validation,CC(=O)OC1=CC=CC=C1C(O)=O,OP(O)(=O)C(Cl)(Cl)P(O)(O)=O
18028,18029,DB00768,DB00720,25,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,OP(O)(=O)C(Cl)(Cl)P(O)(O)=O
18031,18032,DB08797,DB00720,25,validation,NC(=O)C1=CC=CC=C1O,OP(O)(=O)C(Cl)(Cl)P(O)(O)=O
18033,18034,DB13167,DB00720,25,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,OP(O)(=O)C(Cl)(Cl)P(O)(O)=O
18037,18038,DB06196,DB00720,25,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,OP(O)(=O)C(Cl)(Cl)P(O)(O)=O
18039,18040,DB00465,DB00720,25,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,OP(O)(=O)C(Cl)(Cl)P(O)(O)=O
18042,18043,DB01401,DB00720,25,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,OP(O)(=O)C(Cl)(Cl)P(O)(O)=O
18047,18048,DB00554,DB00720,25,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,OP(O)(=O)C(Cl)(Cl)P(O)(O)=O
18060,18061,DB06725,DB00720,25,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O,OP(O)(=O)C(Cl)(Cl)P(O)(O)=O
18064,18065,DB00991,DB00720,25,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,OP(O)(=O)C(Cl)(Cl)P(O)(O)=O
18065,18066,DB06263,DB00720,62,validation,[H][C@@]1(C[C@@](N)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O)O[C@H]1C[C@H](O)[C@H](O)CO1,OP(O)(=O)C(Cl)(Cl)P(O)(O)=O
18084,18085,DB00919,DB00720,62,validation,[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2,OP(O)(=O)C(Cl)(Cl)P(O)(O)=O
18087,18088,DB00448,DB00720,12,validation,CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1,OP(O)(=O)C(Cl)(Cl)P(O)(O)=O
18091,18092,DB00653,DB00720,8,validation,[Mg++].[O-]S([O-])(=O)=O,OP(O)(=O)C(Cl)(Cl)P(O)(O)=O
18092,18093,DB13783,DB00720,25,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,OP(O)(=O)C(Cl)(Cl)P(O)(O)=O
18095,18096,DB13142,DB00720,8,validation,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O[Ca]OC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CO,OP(O)(=O)C(Cl)(Cl)P(O)(O)=O
18099,18100,DB11126,DB00720,8,validation,[Ca++].[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O.[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O,OP(O)(=O)C(Cl)(Cl)P(O)(O)=O
18100,18101,DB11348,DB00720,8,validation,[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O,OP(O)(=O)C(Cl)(Cl)P(O)(O)=O
18101,18102,DB09146,DB00720,8,validation,O.O.O.[OH-].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[Na+].[Na+].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,OP(O)(=O)C(Cl)(Cl)P(O)(O)=O
18108,18109,DB06736,DB09084,25,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12
18118,18119,DB01283,DB09084,25,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12
18134,18135,DB01097,DB09084,25,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12
18139,18140,DB00945,DB09084,25,validation,CC(=O)OC1=CC=CC=C1C(O)=O,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12
18145,18146,DB01050,DB09084,25,validation,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12
18146,18147,DB13167,DB09084,25,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12
18148,18149,DB06196,DB09084,25,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12
18151,18152,DB00461,DB09084,25,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12
18152,18153,DB09288,DB09084,25,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12
18153,18154,DB01401,DB09084,25,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12
18164,18165,DB08439,DB09084,25,validation,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12
18173,18174,DB00861,DB09084,25,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12
18183,18184,DB00876,DB09084,25,validation,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12
18186,18187,DB09279,DB09084,25,validation,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12
18188,18189,DB01197,DB09084,25,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12
18194,18195,DB00178,DB09084,25,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12
18198,18199,DB01348,DB09084,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12
18200,18201,DB09295,DB09084,25,validation,FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OC2OC(=O)C3=CC=CC=C23)=CC=C1,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12
18204,18205,DB09449,DB09084,20,validation,[Na+].OP(O)([O-])=O,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12
18206,18207,DB01600,DB01609,25,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O
18208,18209,DB06723,DB01609,12,validation,[OH-].[OH-].[OH-].[Al+3],OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O
18214,18215,DB00686,DB01609,25,validation,O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O)[C@H](OS(O)(=O)=O)[C@H]2OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]1OS(O)(=O)=O,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O
18225,18226,DB01399,DB01609,25,validation,OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O
18234,18235,DB04552,DB01609,25,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O
18239,18240,DB00469,DB01609,25,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O
18242,18243,DB09216,DB01609,25,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O
18246,18247,DB08797,DB01609,25,validation,NC(=O)C1=CC=CC=C1O,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O
18248,18249,DB00896,DB01609,25,validation,[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O
18254,18255,DB00712,DB01609,25,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O
18262,18263,DB00936,DB01609,25,validation,OC(=O)C1=CC=CC=C1O,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O
18263,18264,DB06786,DB01609,25,validation,[H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O
18268,18269,DB00244,DB01609,25,validation,NC1=CC(C(O)=O)=C(O)C=C1,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O
18269,18270,DB00605,DB01609,25,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O
18271,18272,DB08984,DB01609,25,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O
18272,18273,DB03585,DB01609,25,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O
18282,18283,DB00991,DB01609,25,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O
18285,18286,DB09095,DB01609,25,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O
18286,18287,DB00443,DB01609,25,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O
18288,18289,DB00591,DB01609,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O
18290,18291,DB08905,DB01609,25,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O
18291,18292,DB00663,DB01609,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O
18294,18295,DB01047,DB01609,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O
18297,18298,DB01260,DB01609,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O
18298,18299,DB00846,DB01609,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)CC[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O
18303,18304,DB00764,DB01609,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O
18306,18307,DB01130,DB01609,25,validation,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O
18315,18316,DB00399,DB01609,25,validation,OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O
18324,18325,DB03754,DB01013,3,validation,NC(CO)(CO)CO,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18326,18327,DB09104,DB01013,3,validation,[OH-].[OH-].[Mg++],[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18334,18335,DB00375,DB01013,0,validation,ClCC1CO1.NCCNCCNCCNCCN,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18339,18340,DB00564,DB01013,8,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18345,18346,DB00673,DB01013,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18346,18347,DB09280,DB01013,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18350,18351,DB00233,DB01013,25,validation,NC1=CC(O)=C(C=C1)C(O)=O,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18353,18354,DB06736,DB01013,25,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18357,18358,DB00788,DB01013,25,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18359,18360,DB05676,DB01013,25,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18360,18361,DB00573,DB01013,25,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18363,18364,DB01283,DB01013,25,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18366,18367,DB00963,DB01013,25,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18370,18371,DB00784,DB01013,25,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18373,18374,DB06737,DB01013,25,validation,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18382,18383,DB00469,DB01013,25,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18387,18388,DB09215,DB01013,25,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18389,18390,DB00210,DB01013,25,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18392,18393,DB01050,DB01013,25,validation,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18402,18403,DB01401,DB01013,25,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18410,18411,DB08880,DB01013,25,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18413,18414,DB00605,DB01013,25,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
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18530,18531,DB09543,DB04574,25,validation,COC(=O)C1=CC=CC=C1O,C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O
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18564,18565,DB01009,DB04574,25,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O
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18580,18581,DB00735,DB04574,25,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O
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18583,18584,DB06725,DB04574,25,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O,C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O
18584,18585,DB00500,DB04574,25,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O
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18599,18600,DB01261,DB04574,8,validation,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F,C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O
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18625,18626,DB00188,DB04574,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O
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18738,18739,DB09280,DB00223,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
18753,18754,DB04951,DB00223,25,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
18755,18756,DB01283,DB00223,25,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
18765,18766,DB06737,DB00223,25,validation,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
18767,18768,DB02709,DB00223,25,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
18770,18771,DB07615,DB00223,25,validation,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
18771,18772,DB00795,DB00223,25,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
18779,18780,DB09215,DB00223,25,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
18790,18791,DB00712,DB00223,25,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
18794,18795,DB01401,DB00223,25,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
18795,18796,DB01628,DB00223,25,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
18796,18797,DB01397,DB00223,25,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
18801,18802,DB00939,DB00223,25,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
18802,18803,DB08880,DB00223,25,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
18803,18804,DB00244,DB00223,25,validation,NC1=CC(C(O)=O)=C(O)C=C1,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
18805,18806,DB00605,DB00223,25,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
18815,18816,DB09070,DB00223,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H],[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
18816,18817,DB08981,DB00223,25,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
18833,18834,DB09054,DB00223,9,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
18837,18838,DB00255,DB00223,9,validation,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
18840,18841,DB04573,DB00223,9,validation,[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
18850,18851,DB01600,DB01222,25,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18853,18854,DB09275,DB01222,3,validation,[K+].[K+].[K+].[Bi+3].OC(=O)CC(O)(CC([O-])=O)C(O)=O.OC(=O)CC(O)(CC([O-])=O)C(O)=O,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18867,18868,DB01045,DB01222,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18870,18871,DB00794,DB01222,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18877,18878,DB09280,DB01222,6,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18879,18880,DB00705,DB01222,9,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18885,18886,DB06736,DB01222,25,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18895,18896,DB01283,DB01222,25,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18909,18910,DB02709,DB01222,25,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18911,18912,DB09543,DB01222,25,validation,COC(=O)C1=CC=CC=C1O,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18920,18921,DB09215,DB01222,25,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18922,18923,DB00210,DB01222,25,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18927,18928,DB13167,DB01222,25,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18929,18930,DB12598,DB01222,25,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18937,18938,DB01628,DB01222,25,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18946,18947,DB00244,DB01222,25,validation,NC1=CC(C(O)=O)=C(O)C=C1,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18950,18951,DB08439,DB01222,25,validation,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18952,18953,DB03585,DB01222,25,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18953,18954,DB00337,DB01222,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18954,18955,DB00735,DB01222,25,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18958,18959,DB00500,DB01222,25,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18960,18961,DB08981,DB01222,25,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18961,18962,DB00861,DB01222,25,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18969,18970,DB00263,DB01222,9,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18979,18980,DB00582,DB01222,9,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18982,18983,DB12332,DB01222,9,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18985,18986,DB01026,DB01222,9,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18987,18988,DB00246,DB01222,9,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18989,18990,DB05521,DB01222,9,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18993,18994,DB00270,DB01222,9,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
18995,18996,DB09065,DB01222,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19007,19008,DB01232,DB01222,9,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19008,19009,DB08933,DB01222,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19009,19010,DB04868,DB01222,9,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19011,19012,DB00783,DB01222,9,validation,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19015,19016,DB00977,DB01222,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19016,19017,DB00890,DB01222,9,validation,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19017,19018,DB09118,DB01222,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19021,19022,DB00864,DB01222,25,validation,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19024,19025,DB11730,DB01222,9,validation,CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(C=N3)N3CCNCC3)N=C2N1C1CCCC1,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19027,19028,DB09073,DB01222,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19033,19034,DB09330,DB01222,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19037,19038,DB00821,DB09215,25,validation,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O
19042,19043,DB06736,DB09215,25,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O
19043,19044,DB06739,DB09215,25,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O
19046,19047,DB00814,DB09215,25,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O
19053,19054,DB04743,DB09215,25,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O
19061,19062,DB06737,DB09215,25,validation,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O
19069,19070,DB00469,DB09215,25,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O
19070,19071,DB00328,DB09215,25,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O
19072,19073,DB00945,DB09215,25,validation,CC(=O)OC1=CC=CC=C1C(O)=O,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O
19076,19077,DB01050,DB09215,25,validation,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O
19077,19078,DB00586,DB09215,25,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O
19080,19081,DB00465,DB09215,25,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O
19081,19082,DB00461,DB09215,25,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O
19091,19092,DB00482,DB09215,25,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O
19100,19101,DB00500,DB09215,25,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O
19103,19104,DB00991,DB09215,25,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O
19115,19116,DB09279,DB09215,25,validation,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O
19124,19125,DB00542,DB09215,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O
19125,19126,DB00881,DB09215,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O
19129,19130,DB09295,DB09215,25,validation,FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OC2OC(=O)C3=CC=CC=C23)=CC=C1,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O
19131,19132,DB01180,DB09215,25,validation,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O
19132,19133,DB09285,DB09215,25,validation,FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OCCN2CCOCC2)=CC=C1,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O
19134,19135,DB12364,DB09215,26,validation,COC1=CC=C(NC(=O)C2=CC=C(C=C2)C(=N)N(C)C)C(=C1)C(=O)NC1=CC=C(Cl)C=N1,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O
19139,19140,DB01024,DB09212,25,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1
19141,19142,DB06736,DB09212,25,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1
19144,19145,DB00788,DB09212,25,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1
19155,19156,DB01435,DB09212,25,validation,CN1N(C(=O)C=C1C)C1=CC=CC=C1,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1
19158,19159,DB00784,DB09212,25,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1
19165,19166,DB00795,DB09212,25,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1
19170,19171,DB00179,DB09212,25,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1
19184,19185,DB01009,DB09212,25,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1
19185,19186,DB00554,DB09212,25,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1
19188,19189,DB08880,DB09212,25,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1
19190,19191,DB00605,DB09212,25,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1
19196,19197,DB00608,DB09212,25,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1
19207,19208,DB00275,DB09212,25,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1
19213,19214,DB09279,DB09212,25,validation,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1
19217,19218,DB00519,DB09212,25,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1
19218,19219,DB01029,DB09212,25,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1
19219,19220,DB00678,DB09212,25,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1
19234,19235,DB00821,DB09218,25,validation,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl
19237,19238,DB01024,DB09218,25,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl
19246,19247,DB04951,DB09218,25,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl
19253,19254,DB01435,DB09218,25,validation,CN1N(C(=O)C=C1C)C1=CC=CC=C1,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl
19254,19255,DB00870,DB09218,25,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl
19258,19259,DB06737,DB09218,25,validation,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl
19261,19262,DB04552,DB09218,25,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl
19263,19264,DB00795,DB09218,25,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl
19267,19268,DB00328,DB09218,25,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl
19270,19271,DB09216,DB09218,25,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl
19272,19273,DB00768,DB09218,25,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl
19273,19274,DB00210,DB09218,25,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl
19275,19276,DB01050,DB09218,25,validation,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl
19278,19279,DB00712,DB09218,25,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl
19282,19283,DB01628,DB09218,25,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl
19285,19286,DB09212,DB09218,25,validation,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl
19286,19287,DB00554,DB09218,25,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl
19289,19290,DB08880,DB09218,25,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl
19291,19292,DB00605,DB09218,25,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl
19294,19295,DB03585,DB09218,25,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl
19297,19298,DB00608,DB09218,25,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl
19299,19300,DB00500,DB09218,25,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl
19300,19301,DB08981,DB09218,25,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl
19301,19302,DB00861,DB09218,25,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl
19308,19309,DB00275,DB09218,25,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl
19310,19311,DB00584,DB09218,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl
19313,19314,DB00177,DB09218,25,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl
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19329,19330,DB09214,DB09218,25,validation,[H][C@@](C)(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl
19330,19331,DB01180,DB09218,25,validation,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl
19336,19337,DB00732,DB00860,42,validation,[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=CC2=C(C=C1OC)C(CC1=CC(OC)=C(OC)C=C1)[N+](C)(CCC(=O)OCCCCCOC(=O)CC[N+]1(C)CCC3=C(C=C(OC)C(OC)=C3)C1CC1=CC(OC)=C(OC)C=C1)CC2,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19346,19347,DB01390,DB00860,3,validation,[Na+].OC([O-])=O,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19352,19353,DB01320,DB00860,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19363,19364,DB00705,DB00860,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19368,19369,DB00972,DB00860,25,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19378,19379,DB00749,DB00860,25,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19380,19381,DB00744,DB00860,25,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19390,19391,DB01250,DB00860,25,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19391,19392,DB06737,DB00860,25,validation,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19404,19405,DB09215,DB00860,25,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19407,19408,DB09084,DB00860,25,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19411,19412,DB13167,DB00860,25,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19435,19436,DB08984,DB00860,25,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19437,19438,DB00337,DB00860,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19438,19439,DB00735,DB00860,25,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19440,19441,DB00608,DB00860,25,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19451,19452,DB00619,DB00860,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19458,19459,DB01319,DB00860,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19459,19460,DB00220,DB00860,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19465,19466,DB12332,DB00860,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19466,19467,DB00257,DB00860,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19472,19473,DB00289,DB00860,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19476,19477,DB00224,DB00860,9,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19478,19479,DB00976,DB00860,9,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19483,19484,DB00283,DB00860,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19484,19485,DB00763,DB00860,8,validation,CN1C=CNC1=S,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19486,19487,DB08873,DB00860,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19499,19500,DB00890,DB00860,9,validation,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19510,19511,DB00864,DB00860,25,validation,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19518,19519,DB01248,DB00860,25,validation,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19519,19520,DB09073,DB00860,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19520,19521,DB06772,DB00860,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19525,19526,DB08820,DB00860,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
19539,19540,DB00615,DB07615,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19544,19545,DB01174,DB07615,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19561,19562,DB00598,DB07615,66,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19563,19564,DB00686,DB07615,25,validation,O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O)[C@H](OS(O)(=O)=O)[C@H]2OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]1OS(O)(=O)=O,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19566,19567,DB01296,DB07615,47,validation,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19568,19569,DB06736,DB07615,25,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19569,19570,DB06739,DB07615,25,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19570,19571,DB00812,DB07615,25,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19571,19572,DB00788,DB07615,25,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19573,19574,DB05676,DB07615,25,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19574,19575,DB00573,DB07615,25,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19579,19580,DB04743,DB07615,25,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19583,19584,DB01435,DB07615,25,validation,CN1N(C(=O)C=C1C)C1=CC=CC=C1,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19587,19588,DB00784,DB07615,25,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19594,19595,DB01097,DB07615,25,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19597,19598,DB01236,DB07615,47,validation,FCOC(C(F)(F)F)C(F)(F)F,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19601,19602,DB00210,DB07615,25,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19603,19604,DB00932,DB07615,47,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19611,19612,DB01401,DB07615,25,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19612,19613,DB01628,DB07615,25,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19615,19616,DB01009,DB07615,25,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19618,19619,DB00939,DB07615,25,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19619,19620,DB01088,DB07615,47,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19622,19623,DB03585,DB07615,25,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19627,19628,DB00500,DB07615,25,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19637,19638,DB01167,DB07615,25,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19638,19639,DB00257,DB07615,25,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19639,19640,DB01026,DB07615,25,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19641,19642,DB00625,DB07615,8,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19645,19646,DB00857,DB07615,25,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19646,19647,DB01188,DB07615,25,validation,CC1=CC(=O)N(O)C(=C1)C1CCCCC1,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19647,19648,DB01141,DB07615,25,validation,CCCCCOC1=CC=C(C=C1)C1=CC(=NO1)C1=CC=C(C=C1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC(OS(O)(=O)=O)=C(O)C=C1)[C@H](O)CC(N)=O,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19648,19649,DB00525,DB07615,25,validation,CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19649,19650,DB00520,DB07615,25,validation,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19658,19659,DB01243,DB07615,25,validation,OC1=C(Cl)C=C(Cl)C2=C1N=CC=C2,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19665,19666,DB01007,DB07615,25,validation,ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19666,19667,DB00251,DB07615,25,validation,CC(C)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19668,19669,DB04794,DB07615,25,validation,C1=CN(C=N1)C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19669,19670,DB00877,DB07615,25,validation,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19673,19674,DB01091,DB07615,25,validation,CN(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=CC2=CC=CC=C12,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19681,19682,DB00852,DB07615,39,validation,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19682,19683,DB09292,DB07615,25,validation,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19683,19684,DB00966,DB07615,25,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19685,19686,DB00796,DB07615,25,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19692,19693,DB09279,DB07615,25,validation,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19695,19696,DB00492,DB07615,25,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19697,19698,DB01029,DB07615,25,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19698,19699,DB00678,DB07615,25,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19702,19703,DB00881,DB07615,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19705,19706,DB01365,DB07615,39,validation,CNC(C)(C)CC1=CC=CC=C1,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19706,19707,DB01576,DB07615,39,validation,C[C@H](N)CC1=CC=CC=C1,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19709,19710,DB09352,DB07615,39,validation,CC(N)CC1=CC=C(O)C=C1,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19718,19719,DB13231,DB07615,12,validation,[Ca++].CC(O)C([O-])=O.CC(O)C([O-])=O,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19726,19727,DB09449,DB07615,20,validation,[Na+].OP(O)([O-])=O,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19727,19728,DB12364,DB07615,26,validation,COC1=CC=C(NC(=O)C2=CC=C(C=C2)C(=N)N(C)C)C(=C1)C(=O)NC1=CC=C(Cl)C=N1,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC
19741,19742,DB00705,DB06725,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O
19742,19743,DB01118,DB06725,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O
19756,19757,DB00963,DB06725,25,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O
19764,19765,DB04552,DB06725,25,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O
19772,19773,DB00945,DB06725,25,validation,CC(=O)OC1=CC=CC=C1C(O)=O,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O
19773,19774,DB00768,DB06725,25,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O
19774,19775,DB00210,DB06725,25,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O
19776,19777,DB00586,DB06725,25,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O
19785,19786,DB01397,DB06725,25,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O
19788,19789,DB00936,DB06725,25,validation,OC(=O)C1=CC=CC=C1O,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O
19794,19795,DB00735,DB06725,25,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O
19799,19800,DB00991,DB06725,25,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O
19804,19805,DB00398,DB06725,5,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O
19809,19810,DB00834,DB06725,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O
19813,19814,DB12332,DB06725,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O
19824,19825,DB09238,DB06725,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O
19826,19827,DB00313,DB06725,5,validation,CCCC(CCC)C(O)=O,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O
19831,19832,DB09292,DB06725,25,validation,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O
19837,19838,DB00584,DB06725,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O
19839,19840,DB09477,DB06725,25,validation,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O
19854,19855,DB01101,DB06725,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O
19861,19862,DB01349,DB06725,25,validation,CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O
19877,19878,DB13595,DB11921,3,validation,O.[Mg++].[Al+3].[Al+3].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-],[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
19882,19883,DB00375,DB11921,0,validation,ClCC1CO1.NCCNCCNCCNCCN,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
19884,19885,DB00252,DB11921,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
19885,19886,DB01045,DB11921,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
19887,19888,DB00564,DB11921,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
19893,19894,DB00673,DB11921,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
19908,19909,DB00814,DB11921,25,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
19910,19911,DB00573,DB11921,25,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
19918,19919,DB01399,DB11921,25,validation,OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
19921,19922,DB00784,DB11921,25,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
19922,19923,DB01254,DB11921,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
19924,19925,DB01250,DB11921,25,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
19930,19931,DB07615,DB11921,25,validation,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
19935,19936,DB00179,DB11921,25,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
19936,19937,DB00945,DB11921,25,validation,CC(=O)OC1=CC=CC=C1C(O)=O,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
19938,19939,DB09215,DB11921,25,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
19944,19945,DB01050,DB11921,25,validation,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
19948,19949,DB01014,DB11921,25,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
19952,19953,DB00461,DB11921,25,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
19954,19955,DB01401,DB11921,25,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
19957,19958,DB01397,DB11921,25,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
19958,19959,DB01009,DB11921,25,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
19969,19970,DB08984,DB11921,25,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
19979,19980,DB00861,DB11921,25,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
19980,19981,DB00991,DB11921,25,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
19986,19987,DB00263,DB11921,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
19987,19988,DB00285,DB11921,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
19990,19991,DB00203,DB11921,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
19996,19997,DB00582,DB11921,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
19998,19999,DB09074,DB11921,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
20002,20003,DB01026,DB11921,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
20008,20009,DB00188,DB11921,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
20009,20010,DB00270,DB11921,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
20011,20012,DB09065,DB11921,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
20012,20013,DB00976,DB11921,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
20016,20017,DB00199,DB11921,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
20017,20018,DB00091,DB11921,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
20021,20022,DB00255,DB11921,9,validation,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
20024,20025,DB04868,DB11921,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
20032,20033,DB09118,DB11921,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
20033,20034,DB08912,DB11921,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
20034,20035,DB05039,DB11921,64,validation,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
20042,20043,DB06290,DB11921,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O
20055,20056,DB01024,DB02709,25,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1
20067,20068,DB01435,DB02709,25,validation,CN1N(C(=O)C=C1C)C1=CC=CC=C1,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1
20072,20073,DB01254,DB02709,45,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1
20077,20078,DB06802,DB02709,25,validation,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1
20094,20095,DB00751,DB02709,47,validation,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1
20105,20106,DB00735,DB02709,25,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1
20109,20110,DB00991,DB02709,25,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1
20130,20131,DB00691,DB02709,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1
20132,20133,DB09292,DB02709,25,validation,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1
20136,20137,DB00275,DB02709,25,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1
20140,20141,DB01229,DB02709,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1
20143,20144,DB09279,DB02709,25,validation,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1
20154,20155,DB08881,DB02709,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1
20156,20157,DB01248,DB02709,25,validation,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1
20159,20160,DB00379,DB02709,5,validation,CC(N)COC1=C(C)C=CC=C1C,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1
20162,20163,DB01348,DB02709,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1
20165,20166,DB01349,DB02709,25,validation,CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1
20166,20167,DB09295,DB02709,25,validation,FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OC2OC(=O)C3=CC=CC=C23)=CC=C1,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1
20172,20173,DB09285,DB02709,25,validation,FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OCCN2CCOCC2)=CC=C1,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1
20178,20179,DB12364,DB02709,26,validation,COC1=CC=C(NC(=O)C2=CC=C(C=C2)C(=N)N(C)C)C(=C1)C(=O)NC1=CC=C(Cl)C=N1,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1
20179,20180,DB04839,DB02709,8,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1
20180,20181,DB09330,DB02709,8,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1
20185,20186,DB03754,DB01384,3,validation,NC(CO)(CO)CO,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20187,20188,DB09104,DB01384,3,validation,[OH-].[OH-].[Mg++],[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20192,20193,DB01377,DB01384,3,validation,O=[Mg],[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20195,20196,DB00375,DB01384,0,validation,ClCC1CO1.NCCNCCNCCNCCN,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20198,20199,DB01045,DB01384,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20204,20205,DB00238,DB01384,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20205,20206,DB01201,DB01384,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20210,20211,DB00705,DB01384,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20215,20216,DB00972,DB01384,25,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20220,20221,DB00788,DB01384,25,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20225,20226,DB00749,DB01384,25,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20227,20228,DB00744,DB01384,25,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20229,20230,DB00963,DB01384,25,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20233,20234,DB00870,DB01384,25,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20234,20235,DB00784,DB01384,25,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20235,20236,DB01254,DB01384,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20251,20252,DB09216,DB01384,25,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20254,20255,DB00210,DB01384,25,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20260,20261,DB00586,DB01384,25,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20268,20269,DB01401,DB01384,25,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20285,20286,DB00337,DB01384,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20290,20291,DB00500,DB01384,25,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20291,20292,DB09070,DB01384,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H],[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20294,20295,DB00991,DB01384,25,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20306,20307,DB01319,DB01384,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20307,20308,DB00220,DB01384,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20310,20311,DB00582,DB01384,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20312,20313,DB09074,DB01384,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20328,20329,DB01072,DB01384,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20338,20339,DB04868,DB01384,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20340,20341,DB00783,DB01384,9,validation,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20352,20353,DB08912,DB01384,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20357,20358,DB13783,DB01384,25,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20365,20366,DB02703,DB01384,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
20376,20377,DB09104,DB01380,3,validation,[OH-].[OH-].[Mg++],[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
20381,20382,DB01377,DB01380,3,validation,O=[Mg],[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
20385,20386,DB00615,DB01380,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
20398,20399,DB01601,DB01380,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
20403,20404,DB01024,DB01380,25,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
20404,20405,DB00972,DB01380,25,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
20409,20410,DB00788,DB01380,25,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
20411,20412,DB05676,DB01380,25,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
20422,20423,DB00870,DB01380,25,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
20423,20424,DB00784,DB01380,25,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
20430,20431,DB04552,DB01380,25,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
20436,20437,DB00328,DB01380,25,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
20440,20441,DB09215,DB01380,25,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
20442,20443,DB00210,DB01380,25,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
20443,20444,DB09084,DB01380,25,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
20450,20451,DB01014,DB01380,25,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
20454,20455,DB00461,DB01380,25,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
20457,20458,DB01628,DB01380,25,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
20460,20461,DB01009,DB01380,25,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
20461,20462,DB09212,DB01380,25,validation,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
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20472,20473,DB03585,DB01380,25,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
20478,20479,DB00500,DB01380,25,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
20481,20482,DB00861,DB01380,25,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
20485,20486,DB01149,DB01380,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
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20522,20523,DB08899,DB01380,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
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20548,20549,DB08881,DB01380,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
20549,20550,DB01656,DB01380,68,validation,FC(F)OC1=C(OCC2CC2)C=C(C=C1)C(=O)NC1=C(Cl)C=NC=C1Cl,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
20572,20573,DB05676,DB08981,25,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1
20573,20574,DB00573,DB08981,25,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1
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20582,20583,DB00870,DB08981,25,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1
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20601,20602,DB00586,DB08981,25,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1
20608,20609,DB01397,DB08981,25,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1
20609,20610,DB01009,DB08981,25,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1
20613,20614,DB08880,DB08981,25,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1
20622,20623,DB00500,DB08981,25,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1
20623,20624,DB00861,DB08981,25,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1
20625,20626,DB00691,DB08981,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1
20627,20628,DB00966,DB08981,25,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1
20631,20632,DB00722,DB08981,25,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1
20639,20640,DB00492,DB08981,25,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1
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20651,20652,DB09214,DB08981,25,validation,[H][C@@](C)(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1
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20657,20658,DB00821,DB08984,25,validation,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F
20658,20659,DB00375,DB08984,0,validation,ClCC1CO1.NCCNCCNCCNCCN,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F
20679,20680,DB00784,DB08984,25,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F
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20681,20682,DB08976,DB08984,25,validation,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F
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20764,20765,DB01390,DB00547,3,validation,[Na+].OC([O-])=O,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
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20773,20774,DB01174,DB00547,8,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
20776,20777,DB01201,DB00547,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
20780,20781,DB01118,DB00547,9,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
20786,20787,DB06739,DB00547,25,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
20793,20794,DB04951,DB00547,25,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
20797,20798,DB04743,DB00547,25,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
20802,20803,DB00784,DB00547,25,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
20822,20823,DB09084,DB00547,25,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
20826,20827,DB00586,DB00547,25,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
20829,20830,DB06196,DB00547,25,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
20836,20837,DB01397,DB00547,25,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
20840,20841,DB00936,DB00547,25,validation,OC(=O)C1=CC=CC=C1O,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
20843,20844,DB00244,DB00547,25,validation,NC1=CC(C(O)=O)=C(O)C=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
20848,20849,DB03585,DB00547,25,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
20862,20863,DB01263,DB00547,9,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
20868,20869,DB01211,DB00547,9,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
20870,20871,DB00224,DB00547,9,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
20873,20874,DB09054,DB00547,9,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
20879,20880,DB00783,DB00547,9,validation,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
20883,20884,DB00977,DB00547,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
20884,20885,DB00890,DB00547,9,validation,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
20885,20886,DB09118,DB00547,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
20886,20887,DB05039,DB00547,64,validation,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
20887,20888,DB01226,DB00547,42,validation,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
20889,20890,DB06717,DB00547,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
20896,20897,DB09104,DB08906,3,validation,[OH-].[OH-].[Mg++],[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
20902,20903,DB01390,DB08906,3,validation,[Na+].OC([O-])=O,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
20903,20904,DB08938,DB08906,3,validation,[OH-].[Mg++].[Al+3].[O-]S([O-])(=O)=O,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
20919,20920,DB00705,DB08906,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
20921,20922,DB00688,DB08906,25,validation,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
20923,20924,DB01024,DB08906,25,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
20928,20929,DB09218,DB08906,25,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
20938,20939,DB00963,DB08906,25,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
20939,20940,DB00254,DB08906,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
20940,20941,DB01399,DB08906,25,validation,OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
20951,20952,DB09543,DB08906,25,validation,COC(=O)C1=CC=CC=C1O,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
20956,20957,DB00469,DB08906,25,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
20959,20960,DB00945,DB08906,25,validation,CC(=O)OC1=CC=CC=C1C(O)=O,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
20968,20969,DB13167,DB08906,25,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21000,21001,DB09070,DB08906,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H],[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21001,21002,DB08981,DB08906,25,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21003,21004,DB00543,DB08906,12,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21015,21016,DB00196,DB08906,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21018,21019,DB08865,DB08906,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21019,21020,DB00648,DB08906,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21020,21021,DB00582,DB08906,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21027,21028,DB01211,DB08906,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21030,21031,DB00289,DB08906,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21039,21040,DB06636,DB08906,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21047,21048,DB08933,DB08906,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21049,21050,DB00320,DB08906,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21060,21061,DB01226,DB08906,42,validation,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21065,21066,DB08820,DB08906,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21068,21069,DB06717,DB08906,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21073,21074,DB00732,DB08905,42,validation,[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=CC2=C(C=C1OC)C(CC1=CC(OC)=C(OC)C=C1)[N+](C)(CCC(=O)OCCCCCOC(=O)CC[N+]1(C)CCC3=C(C=C(OC)C(OC)=C3)C1CC1=CC(OC)=C(OC)C=C1)CC2,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21081,21082,DB09281,DB08905,3,validation,[Mg++].[Mg++].[O-][Si](=O)O[Si]([O-])([O-])O[Si]([O-])=O,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21085,21086,DB00375,DB08905,0,validation,ClCC1CO1.NCCNCCNCCNCCN,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21086,21087,DB00615,DB08905,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21088,21089,DB01045,DB08905,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21092,21093,DB01174,DB08905,8,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21093,21094,DB00312,DB08905,8,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21096,21097,DB00673,DB08905,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21102,21103,DB01024,DB08905,25,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21104,21105,DB06736,DB08905,25,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21105,21106,DB06739,DB08905,25,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21112,21113,DB04951,DB08905,25,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21115,21116,DB00744,DB08905,25,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21116,21117,DB04743,DB08905,25,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21124,21125,DB06737,DB08905,25,validation,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21127,21128,DB04552,DB08905,25,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21131,21132,DB01097,DB08905,25,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21138,21139,DB09215,DB08905,25,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21143,21144,DB01050,DB08905,25,validation,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21148,21149,DB06196,DB08905,25,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21157,21158,DB09212,DB08905,25,validation,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21158,21159,DB00554,DB08905,25,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21159,21160,DB00936,DB08905,25,validation,OC(=O)C1=CC=CC=C1O,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21160,21161,DB00939,DB08905,25,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21161,21162,DB08880,DB08905,25,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21167,21168,DB03585,DB08905,25,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21169,21170,DB00735,DB08905,25,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21178,21179,DB01149,DB08905,9,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21180,21181,DB00834,DB08905,12,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21181,21182,DB01263,DB08905,9,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21184,21185,DB00582,DB08905,9,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21186,21187,DB01026,DB08905,9,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21192,21193,DB09054,DB08905,9,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21193,21194,DB01072,DB08905,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21197,21198,DB01232,DB08905,9,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21199,21200,DB04573,DB08905,9,validation,[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21202,21203,DB00977,DB08905,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21209,21210,DB13783,DB08905,25,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21217,21218,DB01092,DB08905,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
21232,21233,DB06736,DB00630,25,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,NCCCC(O)(P(O)(O)=O)P(O)(O)=O
21235,21236,DB09218,DB00630,25,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,NCCCC(O)(P(O)(O)=O)P(O)(O)=O
21238,21239,DB05676,DB00630,25,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,NCCCC(O)(P(O)(O)=O)P(O)(O)=O
21239,21240,DB00573,DB00630,25,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,NCCCC(O)(P(O)(O)=O)P(O)(O)=O
21243,21244,DB00744,DB00630,25,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,NCCCC(O)(P(O)(O)=O)P(O)(O)=O
21244,21245,DB04743,DB00630,25,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,NCCCC(O)(P(O)(O)=O)P(O)(O)=O
21245,21246,DB00963,DB00630,25,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,NCCCC(O)(P(O)(O)=O)P(O)(O)=O
21246,21247,DB01399,DB00630,25,validation,OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O,NCCCC(O)(P(O)(O)=O)P(O)(O)=O
21262,21263,DB00179,DB00630,25,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,NCCCC(O)(P(O)(O)=O)P(O)(O)=O
21267,21268,DB00210,DB00630,25,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,NCCCC(O)(P(O)(O)=O)P(O)(O)=O
21272,21273,DB00586,DB00630,25,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,NCCCC(O)(P(O)(O)=O)P(O)(O)=O
21278,21279,DB00461,DB00630,25,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,NCCCC(O)(P(O)(O)=O)P(O)(O)=O
21279,21280,DB09288,DB00630,25,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,NCCCC(O)(P(O)(O)=O)P(O)(O)=O
21292,21293,DB08439,DB00630,25,validation,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1,NCCCC(O)(P(O)(O)=O)P(O)(O)=O
21293,21294,DB08984,DB00630,25,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,NCCCC(O)(P(O)(O)=O)P(O)(O)=O
21294,21295,DB03585,DB00630,25,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,NCCCC(O)(P(O)(O)=O)P(O)(O)=O
21299,21300,DB00500,DB00630,25,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,NCCCC(O)(P(O)(O)=O)P(O)(O)=O
21301,21302,DB00861,DB00630,25,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,NCCCC(O)(P(O)(O)=O)P(O)(O)=O
21307,21308,DB00385,DB00630,62,validation,[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1,NCCCC(O)(P(O)(O)=O)P(O)(O)=O
21314,21315,DB00428,DB00630,62,validation,CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,NCCCC(O)(P(O)(O)=O)P(O)(O)=O
21316,21317,DB01578,DB00630,62,validation,[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(C=O)N=C(O)C1=C(I)C(N=C(C)O)=C(I)C(N(C)C(C)=O)=C1I,NCCCC(O)(P(O)(O)=O)P(O)(O)=O
21319,21320,DB00955,DB00630,62,validation,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O,NCCCC(O)(P(O)(O)=O)P(O)(O)=O
21331,21332,DB11093,DB00630,8,validation,[Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,NCCCC(O)(P(O)(O)=O)P(O)(O)=O
21332,21333,DB13231,DB00630,8,validation,[Ca++].CC(O)C([O-])=O.CC(O)C([O-])=O,NCCCC(O)(P(O)(O)=O)P(O)(O)=O
21344,21345,DB03754,DB00635,3,validation,NC(CO)(CO)CO,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21348,21349,DB06723,DB00635,3,validation,[OH-].[OH-].[OH-].[Al+3],[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21353,21354,DB08938,DB00635,3,validation,[OH-].[Mg++].[Al+3].[O-]S([O-])(=O)=O,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21359,21360,DB00564,DB00635,8,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21364,21365,DB01201,DB00635,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21375,21376,DB06736,DB00635,25,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21376,21377,DB06739,DB00635,25,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21384,21385,DB00749,DB00635,25,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21388,21389,DB00963,DB00635,25,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21392,21393,DB00870,DB00635,25,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21401,21402,DB09543,DB00635,25,validation,COC(=O)C1=CC=CC=C1O,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21406,21407,DB00328,DB00635,25,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21408,21409,DB00945,DB00635,25,validation,CC(=O)OC1=CC=CC=C1C(O)=O,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21409,21410,DB09216,DB00635,25,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21414,21415,DB00661,DB00635,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21423,21424,DB00465,DB00635,25,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21426,21427,DB01401,DB00635,25,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21427,21428,DB01628,DB00635,25,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21428,21429,DB00208,DB00635,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21429,21430,DB01397,DB00635,25,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21430,21431,DB01009,DB00635,25,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21432,21433,DB00554,DB00635,25,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21441,21442,DB08984,DB00635,25,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21454,21455,DB00176,DB00635,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21455,21456,DB01149,DB00635,9,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21456,21457,DB00655,DB00635,9,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21462,21463,DB00203,DB00635,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21463,21464,DB00196,DB00635,9,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21465,21466,DB00220,DB00635,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21468,21469,DB00582,DB00635,9,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21481,21482,DB00270,DB00635,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21484,21485,DB00976,DB00635,9,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21486,21487,DB01072,DB00635,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21498,21499,DB00503,DB00635,9,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21502,21503,DB01357,DB00635,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21503,21504,DB00977,DB00635,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21505,21506,DB00531,DB00635,17,validation,ClCCN(CCCl)P1(=O)NCCCO1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21518,21519,DB00390,DB00635,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21522,21523,DB01656,DB00635,68,validation,FC(F)OC1=C(OCC2CC2)C=C(C=C1)C(=O)NC1=C(Cl)C=NC=C1Cl,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21529,21530,DB00247,DB00635,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21535,21536,DB01078,DB00635,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21536,21537,DB00511,DB00635,16,validation,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21539,21540,DB01609,DB00635,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
21540,21541,DB01600,DB09138,25,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,O.O.[98Tc+4].[O-]P([O-])(=O)CP([O-])([O-])=O
21542,21543,DB09275,DB09138,8,validation,[K+].[K+].[K+].[Bi+3].OC(=O)CC(O)(CC([O-])=O)C(O)=O.OC(=O)CC(O)(CC([O-])=O)C(O)=O,O.O.[98Tc+4].[O-]P([O-])(=O)CP([O-])([O-])=O
21543,21544,DB03754,DB09138,8,validation,NC(CO)(CO)CO,O.O.[98Tc+4].[O-]P([O-])(=O)CP([O-])([O-])=O
21546,21547,DB06724,DB09138,8,validation,[Ca++].[O-]C([O-])=O,O.O.[98Tc+4].[O-]P([O-])(=O)CP([O-])([O-])=O
21547,21548,DB06723,DB09138,8,validation,[OH-].[OH-].[OH-].[Al+3],O.O.[98Tc+4].[O-]P([O-])(=O)CP([O-])([O-])=O
21549,21550,DB09281,DB09138,8,validation,[Mg++].[Mg++].[O-][Si](=O)O[Si]([O-])([O-])O[Si]([O-])=O,O.O.[98Tc+4].[O-]P([O-])(=O)CP([O-])([O-])=O
21554,21555,DB06736,DB09138,25,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,O.O.[98Tc+4].[O-]P([O-])(=O)CP([O-])([O-])=O
21557,21558,DB09218,DB09138,25,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,O.O.[98Tc+4].[O-]P([O-])(=O)CP([O-])([O-])=O
21558,21559,DB00788,DB09138,25,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,O.O.[98Tc+4].[O-]P([O-])(=O)CP([O-])([O-])=O
21562,21563,DB04951,DB09138,25,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,O.O.[98Tc+4].[O-]P([O-])(=O)CP([O-])([O-])=O
21567,21568,DB00963,DB09138,25,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,O.O.[98Tc+4].[O-]P([O-])(=O)CP([O-])([O-])=O
21571,21572,DB00784,DB09138,25,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,O.O.[98Tc+4].[O-]P([O-])(=O)CP([O-])([O-])=O
21572,21573,DB08991,DB09138,25,validation,COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1,O.O.[98Tc+4].[O-]P([O-])(=O)CP([O-])([O-])=O
21574,21575,DB06737,DB09138,25,validation,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1,O.O.[98Tc+4].[O-]P([O-])(=O)CP([O-])([O-])=O
21575,21576,DB08976,DB09138,25,validation,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1,O.O.[98Tc+4].[O-]P([O-])(=O)CP([O-])([O-])=O
21580,21581,DB01097,DB09138,25,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,O.O.[98Tc+4].[O-]P([O-])(=O)CP([O-])([O-])=O
21581,21582,DB06802,DB09138,25,validation,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N,O.O.[98Tc+4].[O-]P([O-])(=O)CP([O-])([O-])=O
21589,21590,DB00210,DB09138,25,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,O.O.[98Tc+4].[O-]P([O-])(=O)CP([O-])([O-])=O
21593,21594,DB13167,DB09138,25,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,O.O.[98Tc+4].[O-]P([O-])(=O)CP([O-])([O-])=O
21594,21595,DB00586,DB09138,25,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,O.O.[98Tc+4].[O-]P([O-])(=O)CP([O-])([O-])=O
21601,21602,DB09288,DB09138,25,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,O.O.[98Tc+4].[O-]P([O-])(=O)CP([O-])([O-])=O
21622,21623,DB08981,DB09138,25,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,O.O.[98Tc+4].[O-]P([O-])(=O)CP([O-])([O-])=O
21625,21626,DB06263,DB09138,62,validation,[H][C@@]1(C[C@@](N)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O)O[C@H]1C[C@H](O)[C@H](O)CO1,O.O.[98Tc+4].[O-]P([O-])(=O)CP([O-])([O-])=O
21626,21627,DB03615,DB09138,62,validation,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O,O.O.[98Tc+4].[O-]P([O-])(=O)CP([O-])([O-])=O
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21691,21692,DB01351,DB00588,25,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
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21858,21859,DB00366,DB00588,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21863,21864,DB01440,DB00588,25,validation,OCCCC([O-])=O,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21883,21884,DB00508,DB00588,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21885,21886,DB11148,DB00588,25,validation,CCCCOC(=O)C1=CC=C(N)C=C1,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21886,21887,DB00334,DB00588,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21887,21888,DB00402,DB00588,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21892,21893,DB08987,DB00588,25,validation,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21898,21899,DB00961,DB00588,25,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21900,21901,DB08922,DB00588,25,validation,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21906,21907,DB00318,DB00588,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21907,21908,DB00313,DB00588,25,validation,CCCC(CCC)C(O)=O,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21911,21912,DB00371,DB00588,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21920,21921,DB04842,DB00588,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21922,21923,DB00708,DB00588,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21928,21929,DB01161,DB00588,25,validation,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21931,21932,DB00750,DB00588,25,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21933,21934,DB01267,DB00588,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21936,21937,DB00899,DB00588,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21953,21954,DB01192,DB00588,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21964,21965,DB00298,DB00588,25,validation,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21967,21968,DB06770,DB00588,25,validation,OCC1=CC=CC=C1,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21969,21970,DB01356,DB00588,25,validation,[Li+],[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21972,21973,DB09225,DB00588,25,validation,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21975,21976,DB00575,DB00588,25,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21979,21980,DB00395,DB00588,25,validation,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21980,21981,DB01623,DB00588,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21983,21984,DB01588,DB00588,25,validation,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21985,21986,DB00281,DB00588,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21988,21989,DB00962,DB00588,25,validation,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21996,21997,DB11609,DB00588,25,validation,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
21997,21998,DB00633,DB00588,25,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
22002,22003,DB00356,DB00588,25,validation,ClC1=CC2=C(OC(=O)N2)C=C1,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
22005,22006,DB00427,DB00588,25,validation,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
22007,22008,DB01081,DB00588,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
22008,22009,DB00683,DB00588,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
22020,22021,DB01200,DB00588,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
22024,22025,DB09063,DB00588,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
22026,22027,DB01186,DB00588,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
22029,22030,DB09073,DB00588,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
22037,22038,DB09048,DB00588,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
22038,22039,DB06717,DB00588,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
22041,22042,DB01600,DB00288,25,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O
22044,22045,DB09275,DB00288,3,validation,[K+].[K+].[K+].[Bi+3].OC(=O)CC(O)(CC([O-])=O)C(O)=O.OC(=O)CC(O)(CC([O-])=O)C(O)=O,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O
22081,22082,DB00573,DB00288,25,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O
22084,22085,DB01283,DB00288,25,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O
22091,22092,DB00784,DB00288,25,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O
22105,22106,DB00179,DB00288,25,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O
22111,22112,DB09084,DB00288,25,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O
22115,22116,DB00586,DB00288,25,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O
22119,22120,DB00712,DB00288,25,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O
22129,22130,DB00936,DB00288,25,validation,OC(=O)C1=CC=CC=C1O,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O
22133,22134,DB00482,DB00288,25,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O
22136,22137,DB08984,DB00288,25,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O
22143,22144,DB00500,DB00288,25,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O
22144,22145,DB09070,DB00288,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H],[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O
22145,22146,DB08981,DB00288,25,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O
22149,22150,DB00655,DB00288,9,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O
22150,22151,DB00834,DB00288,12,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O
22165,22166,DB08873,DB00288,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O
22166,22167,DB00255,DB00288,9,validation,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O
22168,22169,DB00783,DB00288,9,validation,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O
22169,22170,DB04573,DB00288,9,validation,[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O
22172,22173,DB00977,DB00288,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O
22175,22176,DB05039,DB00288,64,validation,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O
22177,22178,DB13783,DB00288,25,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O
22178,22179,DB06717,DB00288,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O
22183,22184,DB01370,DB00282,8,validation,[Al],NCCC(O)(P(O)(O)=O)P(O)(O)=O
22189,22190,DB01377,DB00282,8,validation,O=[Mg],NCCC(O)(P(O)(O)=O)P(O)(O)=O
22191,22192,DB01024,DB00282,25,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,NCCC(O)(P(O)(O)=O)P(O)(O)=O
22193,22194,DB06736,DB00282,25,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,NCCC(O)(P(O)(O)=O)P(O)(O)=O
22194,22195,DB06739,DB00282,25,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,NCCC(O)(P(O)(O)=O)P(O)(O)=O
22196,22197,DB09218,DB00282,25,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,NCCC(O)(P(O)(O)=O)P(O)(O)=O
22198,22199,DB00814,DB00282,25,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,NCCC(O)(P(O)(O)=O)P(O)(O)=O
22200,22201,DB00573,DB00282,25,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,NCCC(O)(P(O)(O)=O)P(O)(O)=O
22215,22216,DB02709,DB00282,25,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,NCCC(O)(P(O)(O)=O)P(O)(O)=O
22221,22222,DB00469,DB00282,25,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,NCCC(O)(P(O)(O)=O)P(O)(O)=O
22228,22229,DB00210,DB00282,25,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,NCCC(O)(P(O)(O)=O)P(O)(O)=O
22239,22240,DB00461,DB00282,25,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,NCCC(O)(P(O)(O)=O)P(O)(O)=O
22242,22243,DB01628,DB00282,25,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,NCCC(O)(P(O)(O)=O)P(O)(O)=O
22245,22246,DB09212,DB00282,25,validation,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1,NCCC(O)(P(O)(O)=O)P(O)(O)=O
22253,22254,DB08439,DB00282,25,validation,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1,NCCC(O)(P(O)(O)=O)P(O)(O)=O
22254,22255,DB08984,DB00282,25,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,NCCC(O)(P(O)(O)=O)P(O)(O)=O
22257,22258,DB00735,DB00282,25,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,NCCC(O)(P(O)(O)=O)P(O)(O)=O
22267,22268,DB00997,DB00282,62,validation,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O,NCCC(O)(P(O)(O)=O)P(O)(O)=O
22270,22271,DB01082,DB00282,62,validation,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O,NCCC(O)(P(O)(O)=O)P(O)(O)=O
22272,22273,DB01177,DB00282,62,validation,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O,NCCC(O)(P(O)(O)=O)P(O)(O)=O
22277,22278,DB01578,DB00282,62,validation,[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(C=O)N=C(O)C1=C(I)C(N=C(C)O)=C(I)C(N(C)C(C)=O)=C1I,NCCC(O)(P(O)(O)=O)P(O)(O)=O
22278,22279,DB00694,DB00282,62,validation,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O,NCCC(O)(P(O)(O)=O)P(O)(O)=O
22283,22284,DB00919,DB00282,62,validation,[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2,NCCC(O)(P(O)(O)=O)P(O)(O)=O
22285,22286,DB05351,DB00282,12,validation,CC1=C(OCC(F)(F)F)C=CN=C1C[S@@](=O)C1=NC2=CC=CC=C2N1,NCCC(O)(P(O)(O)=O)P(O)(O)=O
22295,22296,DB01229,DB00282,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,NCCC(O)(P(O)(O)=O)P(O)(O)=O
22299,22300,DB13231,DB00282,8,validation,[Ca++].CC(O)C([O-])=O.CC(O)C([O-])=O,NCCC(O)(P(O)(O)=O)P(O)(O)=O
22315,22316,DB01370,DB01077,8,validation,[Al],CC(O)(P(O)(O)=O)P(O)(O)=O
22318,22319,DB06723,DB01077,8,validation,[OH-].[OH-].[OH-].[Al+3],CC(O)(P(O)(O)=O)P(O)(O)=O
22328,22329,DB09218,DB01077,25,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,CC(O)(P(O)(O)=O)P(O)(O)=O
22336,22337,DB00744,DB01077,25,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,CC(O)(P(O)(O)=O)P(O)(O)=O
22338,22339,DB00963,DB01077,25,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,CC(O)(P(O)(O)=O)P(O)(O)=O
22339,22340,DB01399,DB01077,25,validation,OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O,CC(O)(P(O)(O)=O)P(O)(O)=O
22340,22341,DB01435,DB01077,25,validation,CN1N(C(=O)C=C1C)C1=CC=CC=C1,CC(O)(P(O)(O)=O)P(O)(O)=O
22341,22342,DB00870,DB01077,25,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,CC(O)(P(O)(O)=O)P(O)(O)=O
22342,22343,DB00784,DB01077,25,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,CC(O)(P(O)(O)=O)P(O)(O)=O
22348,22349,DB04552,DB01077,25,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,CC(O)(P(O)(O)=O)P(O)(O)=O
22349,22350,DB07615,DB01077,25,validation,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC,CC(O)(P(O)(O)=O)P(O)(O)=O
22350,22351,DB00795,DB01077,25,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,CC(O)(P(O)(O)=O)P(O)(O)=O
22358,22359,DB09215,DB01077,25,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,CC(O)(P(O)(O)=O)P(O)(O)=O
22360,22361,DB00210,DB01077,25,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,CC(O)(P(O)(O)=O)P(O)(O)=O
22363,22364,DB01050,DB01077,25,validation,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O,CC(O)(P(O)(O)=O)P(O)(O)=O
22371,22372,DB00461,DB01077,25,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,CC(O)(P(O)(O)=O)P(O)(O)=O
22372,22373,DB09288,DB01077,25,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,CC(O)(P(O)(O)=O)P(O)(O)=O
22381,22382,DB08880,DB01077,25,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC(O)(P(O)(O)=O)P(O)(O)=O
22387,22388,DB03585,DB01077,25,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,CC(O)(P(O)(O)=O)P(O)(O)=O
22396,22397,DB06263,DB01077,62,validation,[H][C@@]1(C[C@@](N)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O)O[C@H]1C[C@H](O)[C@H](O)CO1,CC(O)(P(O)(O)=O)P(O)(O)=O
22397,22398,DB03615,DB01077,62,validation,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O,CC(O)(P(O)(O)=O)P(O)(O)=O
22398,22399,DB00445,DB01077,62,validation,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O,CC(O)(P(O)(O)=O)P(O)(O)=O
22408,22409,DB06696,DB01077,62,validation,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,CC(O)(P(O)(O)=O)P(O)(O)=O
22410,22411,DB00694,DB01077,62,validation,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O,CC(O)(P(O)(O)=O)P(O)(O)=O
22411,22412,DB01421,DB01077,62,validation,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,CC(O)(P(O)(O)=O)P(O)(O)=O
22412,22413,DB00955,DB01077,62,validation,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O,CC(O)(P(O)(O)=O)P(O)(O)=O
22418,22419,DB00448,DB01077,12,validation,CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1,CC(O)(P(O)(O)=O)P(O)(O)=O
22425,22426,DB13231,DB01077,8,validation,[Ca++].CC(O)C([O-])=O.CC(O)C([O-])=O,CC(O)(P(O)(O)=O)P(O)(O)=O
22434,22435,DB00821,DB01628,25,validation,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22438,22439,DB00375,DB01628,0,validation,ClCC1CO1.NCCNCCNCCNCCN,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22453,22454,DB01601,DB01628,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22454,22455,DB00705,DB01628,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22458,22459,DB00972,DB01628,25,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22461,22462,DB00814,DB01628,25,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22463,22464,DB00749,DB01628,25,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22466,22467,DB00963,DB01628,25,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22471,22472,DB00374,DB01628,25,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22474,22475,DB08976,DB01628,25,validation,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22475,22476,DB00795,DB01628,25,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
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22490,22491,DB00465,DB01628,25,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22491,22492,DB00461,DB01628,25,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22498,22499,DB00936,DB01628,25,validation,OC(=O)C1=CC=CC=C1O,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22499,22500,DB00939,DB01628,25,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22510,22511,DB01015,DB01628,5,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22512,22513,DB00861,DB01628,25,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22515,22516,DB00359,DB01628,5,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22519,22520,DB00215,DB01628,47,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22523,22524,DB00715,DB01628,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22525,22526,DB00501,DB01628,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22526,22527,DB00398,DB01628,5,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22530,22531,DB01095,DB01628,5,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22543,22544,DB01319,DB01628,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22547,22548,DB01012,DB01628,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22551,22552,DB12332,DB01628,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22552,22553,DB00257,DB01628,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22554,22555,DB01026,DB01628,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22562,22563,DB00951,DB01628,5,validation,NNC(=O)C1=CC=NC=C1,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22564,22565,DB01264,DB01628,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22565,22566,DB00188,DB01628,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22566,22567,DB06708,DB01628,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22573,22574,DB01072,DB01628,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22575,22576,DB06414,DB01628,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22581,22582,DB06697,DB01628,5,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22582,22583,DB09039,DB01628,5,validation,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22585,22586,DB08899,DB01628,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22587,22588,DB08873,DB01628,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22590,22591,DB08933,DB01628,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22593,22594,DB00420,DB01628,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22606,22607,DB00907,DB01628,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22609,22610,DB01403,DB01628,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22621,22622,DB00966,DB01628,25,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22622,22623,DB01340,DB01628,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22623,22624,DB00796,DB01628,25,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22625,22626,DB00722,DB01628,25,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22626,22627,DB00584,DB01628,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22632,22633,DB01197,DB01628,25,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22647,22648,DB01032,DB01628,9,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22648,22649,DB00379,DB01628,5,validation,CC(N)COC1=C(C)C=CC=C1C,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22649,22650,DB05219,DB01628,5,validation,OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22652,22653,DB01685,DB01628,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22658,22659,DB09295,DB01628,25,validation,FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OC2OC(=O)C3=CC=CC=C23)=CC=C1,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22662,22663,DB01180,DB01628,25,validation,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22664,22665,DB08820,DB01628,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22665,22666,DB02703,DB01628,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
22674,22675,DB00821,DB00873,25,validation,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
22676,22677,DB09275,DB00873,3,validation,[K+].[K+].[K+].[Bi+3].OC(=O)CC(O)(CC([O-])=O)C(O)=O.OC(=O)CC(O)(CC([O-])=O)C(O)=O,[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
22680,22681,DB06724,DB00873,3,validation,[Ca++].[O-]C([O-])=O,[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
22682,22683,DB13595,DB00873,3,validation,O.[Mg++].[Al+3].[Al+3].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-],[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
22687,22688,DB00375,DB00873,0,validation,ClCC1CO1.NCCNCCNCCNCCN,[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
22690,22691,DB01045,DB00873,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
22691,22692,DB01320,DB00873,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
22693,22694,DB00794,DB00873,8,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
22699,22700,DB09280,DB00873,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
22710,22711,DB00788,DB00873,25,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
22718,22719,DB04743,DB00873,25,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
22722,22723,DB00870,DB00873,25,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
22735,22736,DB00469,DB00873,25,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
22747,22748,DB00586,DB00873,25,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
22749,22750,DB01014,DB00873,25,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
22753,22754,DB00461,DB00873,25,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
22754,22755,DB09288,DB00873,25,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
22756,22757,DB01628,DB00873,25,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
22764,22765,DB00244,DB00873,25,validation,NC1=CC(C(O)=O)=C(O)C=C1,[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
22772,22773,DB11079,DB00873,25,validation,OCCN(CCO)CCO.OC(=O)C1=CC=CC=C1O,[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
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22848,22849,DB00321,DB00035,25,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,NC(=O)CC[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
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22855,22856,DB00768,DB00035,25,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,NC(=O)CC[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
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22865,22866,DB00712,DB00035,25,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,NC(=O)CC[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
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22867,22868,DB00461,DB00035,25,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,NC(=O)CC[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
22873,22874,DB01009,DB00035,25,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,NC(=O)CC[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
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22904,22905,DB00215,DB00035,25,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,NC(=O)CC[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
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23452,23453,DB09543,DB00896,25,validation,COC(=O)C1=CC=CC=C1O,[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23459,23460,DB00179,DB00896,25,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23460,23461,DB00945,DB00896,25,validation,CC(=O)OC1=CC=CC=C1C(O)=O,[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23470,23471,DB12598,DB00896,25,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23471,23472,DB01014,DB00896,25,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23489,23490,DB08439,DB00896,25,validation,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1,[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23491,23492,DB03585,DB00896,25,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23498,23499,DB09070,DB00896,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H],[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23500,23501,DB00861,DB00896,25,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23501,23502,DB00991,DB00896,25,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23502,23503,DB01149,DB00896,9,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23505,23506,DB01263,DB00896,9,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23510,23511,DB01026,DB00896,9,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23525,23526,DB01357,DB00896,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3,[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23535,23536,DB00732,DB00663,42,validation,[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=CC2=C(C=C1OC)C(CC1=CC(OC)=C(OC)C=C1)[N+](C)(CCC(=O)OCCCCCOC(=O)CC[N+]1(C)CCC3=C(C=C(OC)C(OC)=C3)C1CC1=CC(OC)=C(OC)C=C1)CC2,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
23539,23540,DB09104,DB00663,3,validation,[OH-].[OH-].[Mg++],[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
23540,23541,DB06724,DB00663,3,validation,[Ca++].[O-]C([O-])=O,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
23547,23548,DB00375,DB00663,0,validation,ClCC1CO1.NCCNCCNCCNCCN,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
23549,23550,DB00252,DB00663,8,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
23573,23574,DB00573,DB00663,25,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
23578,23579,DB04743,DB00663,25,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
23579,23580,DB00963,DB00663,25,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
23584,23585,DB08991,DB00663,25,validation,COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
23586,23587,DB06737,DB00663,25,validation,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
23589,23590,DB04552,DB00663,25,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
23592,23593,DB00795,DB00663,25,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
23601,23602,DB00768,DB00663,25,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
23605,23606,DB01050,DB00663,25,validation,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
23613,23614,DB00461,DB00663,25,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
23620,23621,DB00554,DB00663,25,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
23622,23623,DB00939,DB00663,25,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
23626,23627,DB00605,DB00663,25,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
23631,23632,DB00735,DB00663,25,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
23632,23633,DB11079,DB00663,25,validation,OCCN(CCO)CCO.OC(=O)C1=CC=CC=C1O,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
23637,23638,DB08981,DB00663,25,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
23640,23641,DB01149,DB00663,9,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
23647,23648,DB01167,DB00663,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
23653,23654,DB00976,DB00663,9,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
23655,23656,DB01072,DB00663,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
23660,23661,DB00783,DB00663,9,validation,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
23672,23673,DB00821,DB01130,25,validation,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23679,23680,DB06723,DB01130,3,validation,[OH-].[OH-].[OH-].[Al+3],[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23697,23698,DB09280,DB01130,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23698,23699,DB01601,DB01130,9,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23702,23703,DB01024,DB01130,25,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23707,23708,DB09218,DB01130,25,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23711,23712,DB00573,DB01130,25,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23714,23715,DB01283,DB01130,25,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23716,23717,DB04743,DB01130,25,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23717,23718,DB00963,DB01130,25,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23719,23720,DB01435,DB01130,25,validation,CN1N(C(=O)C=C1C)C1=CC=CC=C1,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23720,23721,DB00870,DB01130,25,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23721,23722,DB00784,DB01130,25,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23727,23728,DB04552,DB01130,25,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23735,23736,DB00179,DB01130,25,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23740,23741,DB00210,DB01130,25,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23745,23746,DB00586,DB01130,25,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23746,23747,DB12598,DB01130,25,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23751,23752,DB00461,DB01130,25,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23752,23753,DB09288,DB01130,25,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23762,23763,DB00244,DB01130,25,validation,NC1=CC(C(O)=O)=C(O)C=C1,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23763,23764,DB00482,DB01130,25,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23768,23769,DB00337,DB01130,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23777,23778,DB00991,DB01130,25,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23781,23782,DB01263,DB01130,9,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23782,23783,DB00220,DB01130,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23786,23787,DB01026,DB01130,9,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23787,23788,DB01211,DB01130,9,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23802,23803,DB00977,DB01130,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
23809,23810,DB01600,DB01133,25,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O
23814,23815,DB09104,DB01133,8,validation,[OH-].[OH-].[Mg++],OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O
23823,23824,DB06736,DB01133,25,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O
23824,23825,DB06739,DB01133,25,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O
23826,23827,DB09218,DB01133,25,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O
23828,23829,DB00814,DB01133,25,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O
23829,23830,DB05676,DB01133,25,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O
23833,23834,DB01283,DB01133,25,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O
23841,23842,DB08991,DB01133,25,validation,COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1,OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O
23842,23843,DB01250,DB01133,25,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O,OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O
23848,23849,DB00795,DB01133,25,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O
23856,23857,DB09215,DB01133,25,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O
23858,23859,DB00210,DB01133,25,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O
23861,23862,DB01050,DB01133,25,validation,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O,OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O
23865,23866,DB01014,DB01133,25,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O
23882,23883,DB00605,DB01133,25,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O
23889,23890,DB06725,DB01133,25,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O,OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O
23892,23893,DB00861,DB01133,25,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O
23902,23903,DB01177,DB01133,62,validation,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O,OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O
23906,23907,DB06696,DB01133,62,validation,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O
23909,23910,DB01421,DB01133,62,validation,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O
23914,23915,DB00213,DB01133,12,validation,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O
23925,23926,DB01164,DB01133,8,validation,[Cl-].[Cl-].[Ca++],OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O
23926,23927,DB00258,DB01133,8,validation,[Ca++].CC([O-])=O.CC([O-])=O,OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O
23938,23939,DB00788,DB04552,25,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1
23939,23940,DB00814,DB04552,25,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1
23945,23946,DB01399,DB04552,25,validation,OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1
23955,23956,DB00469,DB04552,25,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1
23963,23964,DB00712,DB04552,25,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1
23967,23968,DB01628,DB04552,25,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1
23969,23970,DB01009,DB04552,25,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1
23970,23971,DB00554,DB04552,25,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1
23974,23975,DB00605,DB04552,25,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1
23975,23976,DB03585,DB04552,25,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1
23977,23978,DB00735,DB04552,25,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1
23986,23987,DB00796,DB04552,25,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1
24002,24003,DB00542,DB04552,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1
24005,24006,DB01348,DB04552,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1
24008,24009,DB09214,DB04552,25,validation,[H][C@@](C)(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1
24010,24011,DB09285,DB04552,25,validation,FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OCCN2CCOCC2)=CC=C1,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1
24011,24012,DB09449,DB04552,20,validation,[Na+].OP(O)([O-])=O,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1
24013,24014,DB01600,DB09288,25,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24015,24016,DB00375,DB09288,0,validation,ClCC1CO1.NCCNCCNCCNCCN,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24017,24018,DB01154,DB09288,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24020,24021,DB00794,DB09288,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24027,24028,DB01355,DB09288,6,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24033,24034,DB06739,DB09288,25,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24035,24036,DB09218,DB09288,25,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24036,24037,DB00788,DB09288,25,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24037,24038,DB00814,DB09288,25,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24038,24039,DB05676,DB09288,25,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24039,24040,DB00573,DB09288,25,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24041,24042,DB00749,DB09288,25,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24044,24045,DB04743,DB09288,25,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24045,24046,DB00963,DB09288,25,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24049,24050,DB00374,DB09288,25,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24053,24054,DB06737,DB09288,25,validation,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24058,24059,DB00795,DB09288,25,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24060,24061,DB06802,DB09288,25,validation,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24071,24072,DB00586,DB09288,25,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24078,24079,DB01397,DB09288,25,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24080,24081,DB09212,DB09288,25,validation,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24082,24083,DB00936,DB09288,25,validation,OC(=O)C1=CC=CC=C1O,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24084,24085,DB08880,DB09288,25,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24089,24090,DB03585,DB09288,25,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24090,24091,DB00337,DB09288,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24094,24095,DB00500,DB09288,25,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24098,24099,DB00398,DB09288,19,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24101,24102,DB00691,DB09288,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24104,24105,DB01340,DB09288,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24106,24107,DB00275,DB09288,25,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24108,24109,DB00584,DB09288,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24114,24115,DB01197,DB09288,25,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24118,24119,DB00678,DB09288,25,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24122,24123,DB00881,DB09288,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24123,24124,DB01032,DB09288,10,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24124,24125,DB01348,DB09288,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24127,24128,DB09214,DB09288,25,validation,[H][C@@](C)(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24130,24131,DB09449,DB09288,20,validation,[Na+].OP(O)([O-])=O,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
24132,24133,DB05528,DB09288,19,validation,[H]C1(CC([H])(OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(N3C=NC4=C3NC(=N)N=C4O)C([H])(OCCOC)C2([H])OP(O)(=S)OCC2([H])OC([H])(N3C=C(C)C(=N)N=C3O)C([H])(OCCOC)C2([H])OP(O)(=S)OCC2([H])OC([H])(N3C=NC4=C(N)N=CN=C34)C([H])(OCCOC)C2([H])OP(O)(=S)OCC2([H])OC([H])(N3C=C(C)C(=N)N=C3O)C([H])(OCCOC)C2([H])OP(O)(=S)OCC2([H])OC([H])(N3C=C(C)C(=N)N=C3O)C([H])(OCCOC)C2([H])O)N2C=C(C)C(=N)N=C2O)N2C=C(C)C(O)=NC2=O)N2C=C(C)C(O)=NC2=O)N2C=C(C)C(=N)N=C2O)N2C=NC3=C2NC(=N)N=C3O)N2C=C(C)C(O)=NC2=O)N2C=C(C)C(=N)N=C2O)N2C=C(C)C(O)=NC2=O)C([H])(COP(O)(=S)OC2([H])CC([H])(OC2([H])COP(O)(=S)OC2([H])C([H])(COP(O)(=S)OC3([H])C([H])(COP(O)(=S)OC4([H])C([H])(COP(O)(=S)OC5([H])C([H])(COP(O)(=S)OC6([H])C([H])(CO)OC([H])(N7C=NC8=C7NC(=N)N=C8O)C6([H])OCCOC)OC([H])(N6C=C(C)C(=N)N=C6O)C5([H])OCCOC)OC([H])(N5C=C(C)C(=N)N=C5O)C4([H])OCCOC)OC([H])(N4C=C(C)C(O)=NC4=O)C3([H])OCCOC)OC([H])(N3C=C(C)C(=N)N=C3O)C2([H])OCCOC)N2C=NC3=C(N)N=CN=C23)O1)N1C=NC2=C1NC(=N)N=C2O,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
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24143,24144,DB09281,DB00838,3,validation,[Mg++].[Mg++].[O-][Si](=O)O[Si]([O-])([O-])O[Si]([O-])=O,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
24144,24145,DB01377,DB00838,3,validation,O=[Mg],[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
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24148,24149,DB00615,DB00838,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
24151,24152,DB01320,DB00838,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
24155,24156,DB00312,DB00838,8,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
24157,24158,DB01201,DB00838,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
24169,24170,DB09218,DB00838,25,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
24177,24178,DB00744,DB00838,25,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
24180,24181,DB01399,DB00838,25,validation,OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
24183,24184,DB00784,DB00838,25,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
24185,24186,DB01250,DB00838,25,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
24188,24189,DB02709,DB00838,25,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
24190,24191,DB09543,DB00838,25,validation,COC(=O)C1=CC=CC=C1O,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
24205,24206,DB01050,DB00838,25,validation,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
24211,24212,DB00712,DB00838,25,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
24214,24215,DB09288,DB00838,25,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
24231,24232,DB00735,DB00838,25,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
24232,24233,DB11079,DB00838,25,validation,OCCN(CCO)CCO.OC(=O)C1=CC=CC=C1O,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
24238,24239,DB00861,DB00838,25,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
24246,24247,DB00582,DB00838,9,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
24256,24257,DB08899,DB00838,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
24263,24264,DB01357,DB00838,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
24264,24265,DB00977,DB00838,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
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24274,24275,DB09275,DB00846,3,validation,[K+].[K+].[K+].[Bi+3].OC(=O)CC(O)(CC([O-])=O)C(O)=O.OC(=O)CC(O)(CC([O-])=O)C(O)=O,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)CC[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
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24278,24279,DB06724,DB00846,3,validation,[Ca++].[O-]C([O-])=O,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)CC[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
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24292,24293,DB01174,DB00846,8,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)CC[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
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24653,24654,DB00176,DB04951,9,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CC1=CN(C(=O)C=C1)C1=CC=CC=C1
24658,24659,DB00188,DB04951,9,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CC1=CN(C(=O)C=C1)C1=CC=CC=C1
24666,24667,DB00691,DB04951,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,CC1=CN(C(=O)C=C1)C1=CC=CC=C1
24673,24674,DB00722,DB04951,25,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,CC1=CN(C(=O)C=C1)C1=CC=CC=C1
24681,24682,DB01197,DB04951,25,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,CC1=CN(C(=O)C=C1)C1=CC=CC=C1
24682,24683,DB00492,DB04951,25,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,CC1=CN(C(=O)C=C1)C1=CC=CC=C1
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24714,24715,DB03754,DB00655,3,validation,NC(CO)(CO)CO,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24716,24717,DB09104,DB00655,3,validation,[OH-].[OH-].[Mg++],[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24717,24718,DB06724,DB00655,3,validation,[Ca++].[O-]C([O-])=O,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24721,24722,DB01377,DB00655,3,validation,O=[Mg],[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24724,24725,DB00375,DB00655,0,validation,ClCC1CO1.NCCNCCNCCNCCN,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24725,24726,DB00615,DB00655,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24744,24745,DB01024,DB00655,25,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24750,24751,DB00788,DB00655,25,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24755,24756,DB00749,DB00655,81,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24756,24757,DB01283,DB00655,81,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24759,24760,DB00963,DB00655,25,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24764,24765,DB00784,DB00655,25,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24765,24766,DB01254,DB00655,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24778,24779,DB00469,DB00655,25,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24780,24781,DB00179,DB00655,25,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24781,24782,DB00945,DB00655,25,validation,CC(=O)OC1=CC=CC=C1C(O)=O,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24782,24783,DB09216,DB00655,25,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24786,24787,DB09084,DB00655,25,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24795,24796,DB00465,DB00655,25,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24796,24797,DB00461,DB00655,81,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24797,24798,DB08816,DB00655,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24798,24799,DB09288,DB00655,25,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24803,24804,DB01009,DB00655,25,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24809,24810,DB00244,DB00655,25,validation,NC1=CC(C(O)=O)=C(O)C=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24814,24815,DB08439,DB00655,81,validation,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24818,24819,DB00735,DB00655,25,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24822,24823,DB06725,DB00655,25,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24824,24825,DB09070,DB00655,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H],[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24831,24832,DB00176,DB00655,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24834,24835,DB00715,DB00655,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24841,24842,DB01095,DB00655,5,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24854,24855,DB00582,DB00655,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24855,24856,DB01167,DB00655,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24869,24870,DB00188,DB00655,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24875,24876,DB01072,DB00655,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24877,24878,DB06414,DB00655,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24885,24886,DB00255,DB00655,9,validation,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24888,24889,DB04868,DB00655,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24891,24892,DB00169,DB00655,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24894,24895,DB09198,DB00655,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24910,24911,DB09063,DB00655,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24927,24928,DB01685,DB00655,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24929,24930,DB00300,DB00655,5,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24930,24931,DB00277,DB00655,5,validation,CN1C2=C(NC=N2)C(=O)N(C)C1=O,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24935,24936,DB04839,DB00655,8,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24936,24937,DB09330,DB00655,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
24939,24940,DB00821,DB08880,25,validation,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F
24950,24951,DB01399,DB08880,25,validation,OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F
24953,24954,DB06737,DB08880,25,validation,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F
24961,24962,DB00179,DB08880,25,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F
24965,24966,DB00586,DB08880,25,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F
24968,24969,DB00465,DB08880,25,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F
24974,24975,DB00482,DB08880,25,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F
24975,24976,DB00605,DB08880,25,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F
24980,24981,DB06725,DB08880,25,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F
24981,24982,DB00500,DB08880,25,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F
24982,24983,DB00861,DB08880,25,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F
24983,24984,DB00991,DB08880,25,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F
25005,25006,DB01032,DB08880,9,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F
25010,25011,DB01180,DB08880,25,validation,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F
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25390,25391,DB01349,DB08797,25,validation,CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1,NC(=O)C1=CC=CC=C1O
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25399,25400,DB00375,DB09216,0,validation,ClCC1CO1.NCCNCCNCCNCCN,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O
25404,25405,DB00794,DB09216,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O
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25430,25431,DB00788,DB09216,25,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O
25431,25432,DB00814,DB09216,25,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O
25434,25435,DB04951,DB09216,25,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O
25440,25441,DB01399,DB09216,25,validation,OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O
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25465,25466,DB00712,DB09216,25,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O
25469,25470,DB01628,DB09216,25,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O
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25485,25486,DB06725,DB09216,25,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O
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25502,25503,DB00199,DB09216,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O
25511,25512,DB09031,DB09216,25,validation,CCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O
25516,25517,DB00362,DB09216,25,validation,[H][C@@]12C[C@@H](O)CN1C(=O)[C@@]([H])(NC(=O)[C@H](C[C@@H](O)[C@@H](O)NC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@@H](C)O)NC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(OCCCCC)C=C1)[C@@H](C)O,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O
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25526,25527,DB03793,DB09216,25,validation,OC(=O)C1=CC=CC=C1,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O
25535,25536,DB00239,DB09216,25,validation,ClC1=CC(Cl)=C(CO\N=C(/CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C=C1,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O
25543,25544,DB00722,DB09216,25,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O
25547,25548,DB00177,DB09216,25,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O
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25561,25562,DB01349,DB09216,25,validation,CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O
25565,25566,DB01180,DB09216,25,validation,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O
25566,25567,DB13231,DB09216,12,validation,[Ca++].CC(O)C([O-])=O.CC(O)C([O-])=O,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O
25568,25569,DB09285,DB09216,25,validation,FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OCCN2CCOCC2)=CC=C1,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O
25573,25574,DB11348,DB09216,12,validation,[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O
25576,25577,DB01600,DB02187,25,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3
25577,25578,DB00821,DB02187,25,validation,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3
25581,25582,DB01370,DB02187,3,validation,[Al],[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3
25594,25595,DB01320,DB02187,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3
25600,25601,DB01201,DB02187,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3
25607,25608,DB01024,DB02187,25,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3
25608,25609,DB00972,DB02187,25,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3
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25611,25612,DB00812,DB02187,25,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3
25612,25613,DB09218,DB02187,25,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3
25618,25619,DB00749,DB02187,25,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3
25619,25620,DB01283,DB02187,25,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3
25631,25632,DB02709,DB02187,25,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3
25635,25636,DB00795,DB02187,25,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3
25637,25638,DB06802,DB02187,25,validation,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3
25647,25648,DB08797,DB02187,25,validation,NC(=O)C1=CC=CC=C1O,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3
25649,25650,DB13167,DB02187,25,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3
25652,25653,DB01014,DB02187,25,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3
25653,25654,DB06196,DB02187,25,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3
25654,25655,DB00712,DB02187,25,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3
25655,25656,DB00465,DB02187,25,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3
25656,25657,DB00461,DB02187,25,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3
25664,25665,DB00936,DB02187,25,validation,OC(=O)C1=CC=CC=C1O,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3
25667,25668,DB00244,DB02187,25,validation,NC1=CC(C(O)=O)=C(O)C=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3
25680,25681,DB08981,DB02187,25,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3
25683,25684,DB01149,DB02187,9,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3
25689,25690,DB00582,DB02187,9,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3
25693,25694,DB01264,DB02187,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3
25696,25697,DB00976,DB02187,9,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3
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26008,26009,DB01045,DB08971,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO
26013,26014,DB00312,DB08971,8,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO
26026,26027,DB00812,DB08971,25,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO
26028,26029,DB00788,DB08971,25,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO
26034,26035,DB01283,DB08971,25,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO
26035,26036,DB00744,DB08971,25,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO
26038,26039,DB01399,DB08971,25,validation,OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO
26041,26042,DB00784,DB08971,25,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO
26044,26045,DB06737,DB08971,25,validation,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO
26048,26049,DB09543,DB08971,25,validation,COC(=O)C1=CC=CC=C1O,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO
26052,26053,DB06802,DB08971,25,validation,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO
26056,26057,DB00945,DB08971,25,validation,CC(=O)OC1=CC=CC=C1C(O)=O,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO
26069,26070,DB00712,DB08971,25,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO
26076,26077,DB01009,DB08971,25,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO
26085,26086,DB08439,DB08971,25,validation,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO
26088,26089,DB00337,DB08971,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO
26094,26095,DB09070,DB08971,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H],[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO
26097,26098,DB00991,DB08971,25,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO
26101,26102,DB01263,DB08971,9,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO
26102,26103,DB00220,DB08971,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO
26103,26104,DB00648,DB08971,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO
26108,26109,DB01264,DB08971,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO
26122,26123,DB00977,DB08971,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO
26125,26126,DB05039,DB08971,64,validation,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO
26129,26130,DB01600,DB01260,25,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
26133,26134,DB03754,DB01260,3,validation,NC(CO)(CO)CO,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
26134,26135,DB01370,DB01260,3,validation,[Al],[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
26142,26143,DB08938,DB01260,3,validation,[OH-].[Mg++].[Al+3].[O-]S([O-])(=O)=O,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
26163,26164,DB06739,DB01260,25,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
26164,26165,DB00812,DB01260,25,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
26175,26176,DB00963,DB01260,25,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
26178,26179,DB00870,DB01260,25,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
26191,26192,DB00469,DB01260,25,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
26196,26197,DB09215,DB01260,25,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
26199,26200,DB09084,DB01260,25,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
26202,26203,DB13167,DB01260,25,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
26223,26224,DB08439,DB01260,25,validation,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
26235,26236,DB00991,DB01260,25,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
26250,26251,DB09054,DB01260,9,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
26260,26261,DB00977,DB01260,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
26264,26265,DB01226,DB01260,42,validation,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
26265,26266,DB13783,DB01260,25,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
26273,26274,DB06724,DB00399,8,validation,[Ca++].[O-]C([O-])=O,OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O
26281,26282,DB06736,DB00399,25,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O
26283,26284,DB00812,DB00399,25,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O
26284,26285,DB09218,DB00399,25,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O
26288,26289,DB00573,DB00399,25,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O
26289,26290,DB04951,DB00399,25,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O
26298,26299,DB00784,DB00399,25,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O
26299,26300,DB08991,DB00399,25,validation,COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1,OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O
26302,26303,DB08976,DB00399,25,validation,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1,OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O
26313,26314,DB09216,DB00399,25,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O
26318,26319,DB08797,DB00399,25,validation,NC(=O)C1=CC=CC=C1O,OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O
26322,26323,DB12598,DB00399,25,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O
26324,26325,DB06196,DB00399,25,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O
26337,26338,DB08880,DB00399,25,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O
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26379,26380,DB00653,DB00399,8,validation,[Mg++].[O-]S([O-])(=O)=O,OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O
26384,26385,DB01164,DB00399,8,validation,[Cl-].[Cl-].[Ca++],OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O
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26417,26418,DB01601,DB00394,9,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
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26491,26492,DB06725,DB00394,25,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
26494,26495,DB08981,DB00394,25,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
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26509,26510,DB00224,DB00394,9,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
26513,26514,DB01072,DB00394,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
26515,26516,DB08873,DB00394,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
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26536,26537,DB06724,DB00253,3,validation,[Ca++].[O-]C([O-])=O,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
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26611,26612,DB01401,DB00253,25,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
26613,26614,DB01397,DB00253,25,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
26634,26635,DB00861,DB00253,25,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
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26653,26654,DB08873,DB00253,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
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26670,26671,DB00688,DB04865,25,validation,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C,[H][C@@]1(OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@]23CCCN2CCC2=CC4=C(OCO4)C=C2[C@]13[H]
26676,26677,DB00812,DB04865,25,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]1(OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@]23CCCN2CCC2=CC4=C(OCO4)C=C2[C@]13[H]
26684,26685,DB01283,DB04865,25,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,[H][C@@]1(OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@]23CCCN2CCC2=CC4=C(OCO4)C=C2[C@]13[H]
26688,26689,DB01399,DB04865,25,validation,OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O,[H][C@@]1(OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@]23CCCN2CCC2=CC4=C(OCO4)C=C2[C@]13[H]
26691,26692,DB00569,DB04865,26,validation,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O,[H][C@@]1(OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@]23CCCN2CCC2=CC4=C(OCO4)C=C2[C@]13[H]
26696,26697,DB08976,DB04865,25,validation,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1,[H][C@@]1(OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@]23CCCN2CCC2=CC4=C(OCO4)C=C2[C@]13[H]
26701,26702,DB00795,DB04865,25,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,[H][C@@]1(OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@]23CCCN2CCC2=CC4=C(OCO4)C=C2[C@]13[H]
26714,26715,DB09084,DB04865,25,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,[H][C@@]1(OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@]23CCCN2CCC2=CC4=C(OCO4)C=C2[C@]13[H]
26718,26719,DB00586,DB04865,25,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,[H][C@@]1(OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@]23CCCN2CCC2=CC4=C(OCO4)C=C2[C@]13[H]
26725,26726,DB00465,DB04865,25,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,[H][C@@]1(OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@]23CCCN2CCC2=CC4=C(OCO4)C=C2[C@]13[H]
26733,26734,DB00554,DB04865,25,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,[H][C@@]1(OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@]23CCCN2CCC2=CC4=C(OCO4)C=C2[C@]13[H]
26737,26738,DB08880,DB04865,25,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,[H][C@@]1(OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@]23CCCN2CCC2=CC4=C(OCO4)C=C2[C@]13[H]
26738,26739,DB06695,DB04865,26,validation,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1,[H][C@@]1(OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@]23CCCN2CCC2=CC4=C(OCO4)C=C2[C@]13[H]
26740,26741,DB00482,DB04865,25,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,[H][C@@]1(OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@]23CCCN2CCC2=CC4=C(OCO4)C=C2[C@]13[H]
26750,26751,DB00500,DB04865,25,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,[H][C@@]1(OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@]23CCCN2CCC2=CC4=C(OCO4)C=C2[C@]13[H]
26755,26756,DB00991,DB04865,25,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]1(OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@]23CCCN2CCC2=CC4=C(OCO4)C=C2[C@]13[H]
26756,26757,DB00006,DB04865,26,validation,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O,[H][C@@]1(OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@]23CCCN2CCC2=CC4=C(OCO4)C=C2[C@]13[H]
26761,26762,DB00531,DB04865,17,validation,ClCCN(CCCl)P1(=O)NCCCO1,[H][C@@]1(OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@]23CCCN2CCC2=CC4=C(OCO4)C=C2[C@]13[H]
26764,26765,DB01229,DB04865,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,[H][C@@]1(OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@]23CCCN2CCC2=CC4=C(OCO4)C=C2[C@]13[H]
26776,26777,DB01370,DB09091,3,validation,[Al],[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
26788,26789,DB01045,DB09091,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
26791,26792,DB00794,DB09091,8,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
26792,26793,DB01174,DB09091,8,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
26801,26802,DB00233,DB09091,25,validation,NC1=CC(O)=C(C=C1)C(O)=O,[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
26808,26809,DB00788,DB09091,25,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
26812,26813,DB04951,DB09091,25,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
26814,26815,DB01283,DB09091,25,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
26827,26828,DB04552,DB09091,25,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
26844,26845,DB13167,DB09091,25,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
26845,26846,DB00586,DB09091,25,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
26848,26849,DB06196,DB09091,25,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
26854,26855,DB01628,DB09091,25,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
26857,26858,DB09212,DB09091,25,validation,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1,[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
26863,26864,DB00482,DB09091,25,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
26865,26866,DB08439,DB09091,25,validation,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1,[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
26878,26879,DB01149,DB09091,9,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
26879,26880,DB00655,DB09091,9,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
26881,26882,DB01263,DB09091,9,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
26884,26885,DB00582,DB09091,9,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
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26913,26914,DB03754,DB09095,3,validation,NC(CO)(CO)CO,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
26915,26916,DB09104,DB09095,3,validation,[OH-].[OH-].[Mg++],[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
26916,26917,DB06724,DB09095,3,validation,[Ca++].[O-]C([O-])=O,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
26923,26924,DB00375,DB09095,0,validation,ClCC1CO1.NCCNCCNCCNCCN,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
26929,26930,DB00794,DB09095,8,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
26930,26931,DB01174,DB09095,8,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
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26940,26941,DB01024,DB09095,25,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
26942,26943,DB06736,DB09095,25,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
26944,26945,DB00812,DB09095,25,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
26955,26956,DB00963,DB09095,25,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
26961,26962,DB01250,DB09095,25,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
26964,26965,DB02709,DB09095,25,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
26968,26969,DB00795,DB09095,25,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
26969,26970,DB01097,DB09095,25,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
26971,26972,DB00469,DB09095,25,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
26973,26974,DB00179,DB09095,25,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
26975,26976,DB09216,DB09095,25,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
26982,26983,DB13167,DB09095,25,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
26983,26984,DB00586,DB09095,25,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
26985,26986,DB01014,DB09095,25,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
26987,26988,DB00712,DB09095,25,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
26990,26991,DB09288,DB09095,25,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
26991,26992,DB01401,DB09095,25,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
26997,26998,DB00936,DB09095,25,validation,OC(=O)C1=CC=CC=C1O,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
27000,27001,DB00244,DB09095,25,validation,NC1=CC(C(O)=O)=C(O)C=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
27005,27006,DB03585,DB09095,25,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
27017,27018,DB00655,DB09095,9,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
27022,27023,DB00582,DB09095,9,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
27024,27025,DB01026,DB09095,9,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
27028,27029,DB09065,DB09095,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
27036,27037,DB00783,DB09095,9,validation,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
27039,27040,DB01357,DB09095,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
27040,27041,DB00977,DB09095,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
27041,27042,DB00890,DB09095,9,validation,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
27054,27055,DB01591,DB00502,75,validation,O=C(O[C@H]1CN2CCC1CC2)N1CCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27060,27061,DB00615,DB00502,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27063,27064,DB01320,DB00502,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27064,27065,DB00564,DB00502,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27067,27068,DB00312,DB00502,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27069,27070,DB01201,DB00502,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27072,27073,DB00559,DB00502,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27074,27075,DB09280,DB00502,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27075,27076,DB01601,DB00502,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27085,27086,DB00812,DB00502,25,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27086,27087,DB09218,DB00502,25,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27088,27089,DB00814,DB00502,25,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27091,27092,DB04951,DB00502,25,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27093,27094,DB01283,DB00502,25,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27099,27100,DB01435,DB00502,25,validation,CN1N(C(=O)C=C1C)C1=CC=CC=C1,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27104,27105,DB08991,DB00502,25,validation,COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27110,27111,DB07615,DB00502,25,validation,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27119,27120,DB00179,DB00502,25,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27121,27122,DB09216,DB00502,25,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27124,27125,DB00210,DB00502,25,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27125,27126,DB09084,DB00502,25,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27131,27132,DB00586,DB00502,25,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27134,27135,DB06196,DB00502,25,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27140,27141,DB09288,DB00502,25,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27144,27145,DB00208,DB00502,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27145,27146,DB01397,DB00502,25,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27148,27149,DB00554,DB00502,25,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27155,27156,DB00605,DB00502,25,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27159,27160,DB03585,DB00502,25,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27161,27162,DB00735,DB00502,25,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27166,27167,DB01017,DB00502,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27167,27168,DB06725,DB00502,25,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27168,27169,DB00500,DB00502,25,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27181,27182,DB00215,DB00502,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27183,27184,DB00458,DB00502,75,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27190,27191,DB01241,DB00502,5,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27196,27197,DB04896,DB00502,25,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27206,27207,DB00196,DB00502,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27207,27208,DB00333,DB00502,75,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27211,27212,DB01012,DB00502,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27212,27213,DB00582,DB00502,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27214,27215,DB09074,DB00502,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27216,27217,DB01026,DB00502,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27219,27220,DB04855,DB00502,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27226,27227,DB06708,DB00502,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27233,27234,DB01072,DB00502,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27235,27236,DB06414,DB00502,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27240,27241,DB00283,DB00502,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27245,27246,DB08899,DB00502,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27264,27265,DB00207,DB00502,75,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27269,27270,DB08883,DB00502,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27276,27277,DB09072,DB00502,53,validation,[Na+].OCCCC([O-])=O,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27277,27278,DB00486,DB00502,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27286,27287,DB00237,DB00502,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27292,27293,DB00186,DB00502,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27296,27297,DB00281,DB00502,5,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27297,27298,DB00949,DB00502,75,validation,NC(=O)OCC(COC(N)=O)C1=CC=CC=C1,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27308,27309,DB01200,DB00502,12,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27312,27313,DB00916,DB00502,75,validation,CC1=NC=C(N1CCO)[N+]([O-])=O,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27314,27315,DB00691,DB00502,75,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27315,27316,DB08871,DB00502,75,validation,[H][C@@]12O[C@@]3([H])CCC4CC(=O)C[C@H]5[C@H](C[C@H]6O[C@H](C[C@@H](C)C6=C)CC[C@@H]6O[C@H](CC6=C)CC[C@@]67C[C@@H](O[C@H]1[C@@H](O6)[C@@]3([H])O4)[C@@H]2O7)O[C@H](C[C@H](O)CN)[C@@H]5OC,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27319,27320,DB08912,DB00502,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27321,27322,DB00014,DB00502,75,validation,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27322,27323,DB00440,DB00502,75,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27323,27324,DB00983,DB00502,75,validation,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27324,27325,DB00871,DB00502,75,validation,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27327,27328,DB06788,DB00502,75,validation,CC(O)=O.CC(O)=O.[H][C@@](CO)(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[C@]([H])(CC1=CN=CN1)N=C(O)[C@]1([H])CCC(O)=N1)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=N[C@]([H])(CC1=CN(CC2=CC=CC=C2)C=N1)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=NCC,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27352,27353,DB00549,DB00502,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27353,27354,DB01685,DB00502,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27357,27358,DB00669,DB00502,25,validation,CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27360,27361,DB00601,DB00502,25,validation,CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27362,27363,DB09042,DB00502,25,validation,CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27364,27365,DB00998,DB00502,25,validation,CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27366,27367,DB08820,DB00502,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
27374,27375,DB00821,DB13158,25,validation,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl
27388,27389,DB00615,DB13158,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl
27390,27391,DB01045,DB13158,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl
27391,27392,DB01320,DB13158,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl
27394,27395,DB01174,DB13158,8,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl
27407,27408,DB06739,DB13158,25,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl
27411,27412,DB00814,DB13158,25,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl
27422,27423,DB00870,DB13158,25,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl
27423,27424,DB00784,DB13158,25,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl
27426,27427,DB06737,DB13158,25,validation,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl
27442,27443,DB00210,DB13158,25,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl
27443,27444,DB09084,DB13158,25,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl
27444,27445,DB08797,DB13158,25,validation,NC(=O)C1=CC=CC=C1O,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl
27449,27450,DB01014,DB13158,25,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl
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27515,27516,DB03754,DB00324,3,validation,NC(CO)(CO)CO,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
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27522,27523,DB01377,DB00324,3,validation,O=[Mg],[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
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27527,27528,DB00252,DB00324,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
27529,27530,DB01320,DB00324,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
27532,27533,DB01174,DB00324,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
27536,27537,DB00673,DB00324,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
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27540,27541,DB00705,DB00324,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
27543,27544,DB00233,DB00324,25,validation,NC1=CC(O)=C(C=C1)C(O)=O,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
27548,27549,DB00812,DB00324,25,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
27554,27555,DB04951,DB00324,25,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
27556,27557,DB04743,DB00324,25,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
27557,27558,DB00963,DB00324,25,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
27560,27561,DB01435,DB00324,25,validation,CN1N(C(=O)C=C1C)C1=CC=CC=C1,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
27565,27566,DB01250,DB00324,25,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
27567,27568,DB08976,DB00324,25,validation,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
27570,27571,DB09543,DB00324,25,validation,COC(=O)C1=CC=CC=C1O,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
27573,27574,DB01097,DB00324,25,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
27574,27575,DB06802,DB00324,25,validation,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
27576,27577,DB00328,DB00324,25,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
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27591,27592,DB06196,DB00324,25,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
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27603,27604,DB08880,DB00324,25,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
27608,27609,DB03585,DB00324,25,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
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27618,27619,DB00991,DB00324,25,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
27620,27621,DB00176,DB00324,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
27623,27624,DB00619,DB00324,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
27627,27628,DB01263,DB00324,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
27632,27633,DB08865,DB00324,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
27641,27642,DB01211,DB00324,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
27642,27643,DB00246,DB00324,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
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27956,27957,DB04855,DB01234,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
27959,27960,DB00188,DB01234,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
27969,27970,DB08873,DB01234,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
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27974,27975,DB00783,DB01234,9,validation,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
27978,27979,DB00977,DB01234,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
27982,27983,DB00696,DB01234,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
27984,27985,DB00248,DB01234,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
27985,27986,DB01200,DB01234,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
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27995,27996,DB01229,DB01234,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
27996,27997,DB08881,DB01234,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
27998,27999,DB01248,DB01234,25,validation,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
28003,28004,DB00699,DB01234,25,validation,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
28013,28014,DB09330,DB01234,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
28027,28028,DB01390,DB01410,3,validation,[Na+].OC([O-])=O,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28028,28029,DB08938,DB01410,3,validation,[OH-].[Mg++].[Al+3].[O-]S([O-])(=O)=O,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28037,28038,DB00312,DB01410,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28040,28041,DB00673,DB01410,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28045,28046,DB01118,DB01410,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28049,28050,DB00972,DB01410,25,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28057,28058,DB00573,DB01410,25,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28058,28059,DB04951,DB01410,25,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28064,28065,DB00254,DB01410,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28081,28082,DB00469,DB01410,25,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28083,28084,DB00179,DB01410,25,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28084,28085,DB00945,DB01410,25,validation,CC(=O)OC1=CC=CC=C1C(O)=O,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28087,28088,DB00768,DB01410,25,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28090,28091,DB00661,DB01410,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28091,28092,DB08797,DB01410,25,validation,NC(=O)C1=CC=CC=C1O,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28106,28107,DB01009,DB01410,25,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28109,28110,DB00936,DB01410,25,validation,OC(=O)C1=CC=CC=C1O,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28112,28113,DB00244,DB01410,25,validation,NC1=CC(C(O)=O)=C(O)C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28113,28114,DB00482,DB01410,25,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28117,28118,DB08984,DB01410,25,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28125,28126,DB09070,DB01410,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H],[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28150,28151,DB00243,DB01410,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28152,28153,DB01211,DB01410,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28167,28168,DB00283,DB01410,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28175,28176,DB00783,DB01410,9,validation,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28176,28177,DB04573,DB01410,9,validation,[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28177,28178,DB04575,DB01410,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC1CCCC1)C=C3,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28178,28179,DB01357,DB01410,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28180,28181,DB00890,DB01410,9,validation,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28182,28183,DB08912,DB01410,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28183,28184,DB05039,DB01410,64,validation,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28185,28186,DB01226,DB01410,42,validation,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28186,28187,DB13783,DB01410,25,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28189,28190,DB06290,DB01410,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C
28202,28203,DB01320,DB08439,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28206,28207,DB00312,DB08439,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28214,28215,DB00705,DB08439,9,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28215,28216,DB01118,DB08439,9,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28216,28217,DB00688,DB08439,25,validation,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28217,28218,DB01024,DB08439,25,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28223,28224,DB00814,DB08439,25,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28226,28227,DB04951,DB08439,25,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28227,28228,DB00749,DB08439,25,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28234,28235,DB01435,DB08439,25,validation,CN1N(C(=O)C=C1C)C1=CC=CC=C1,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28247,28248,DB06802,DB08439,25,validation,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28262,28263,DB01401,DB08439,25,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28274,28275,DB03585,DB08439,25,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28275,28276,DB00337,DB08439,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28277,28278,DB00476,DB08439,47,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28278,28279,DB00472,DB08439,47,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28288,28289,DB00176,DB08439,47,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28291,28292,DB00715,DB08439,47,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28292,28293,DB01149,DB08439,9,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28296,28297,DB01241,DB08439,9,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28301,28302,DB06700,DB08439,47,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28305,28306,DB01263,DB08439,9,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28306,28307,DB00203,DB08439,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28309,28310,DB00220,DB08439,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28310,28311,DB08865,DB08439,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28317,28318,DB00243,DB08439,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28320,28321,DB00246,DB08439,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28330,28331,DB09065,DB08439,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28331,28332,DB00976,DB08439,9,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28334,28335,DB06636,DB08439,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28344,28345,DB04868,DB08439,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28351,28352,DB09118,DB08439,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28359,28360,DB00796,DB08439,25,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28360,28361,DB00275,DB08439,25,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28362,28363,DB00584,DB08439,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28376,28377,DB00881,DB08439,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28384,28385,DB05219,DB08439,5,validation,OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28389,28390,DB01349,DB08439,25,validation,CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28390,28391,DB09295,DB08439,25,validation,FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OC2OC(=O)C3=CC=CC=C23)=CC=C1,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28395,28396,DB02703,DB08439,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28398,28399,DB09449,DB08439,20,validation,[Na+].OP(O)([O-])=O,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28399,28400,DB12364,DB08439,26,validation,COC1=CC=C(NC(=O)C2=CC=C(C=C2)C(=N)N(C)C)C(=C1)C(=O)NC1=CC=C(Cl)C=N1,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1
28405,28406,DB09275,DB00240,3,validation,[K+].[K+].[K+].[Bi+3].OC(=O)CC(O)(CC([O-])=O)C(O)=O.OC(=O)CC(O)(CC([O-])=O)C(O)=O,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28409,28410,DB06724,DB00240,3,validation,[Ca++].[O-]C([O-])=O,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28414,28415,DB01390,DB00240,3,validation,[Na+].OC([O-])=O,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28415,28416,DB08938,DB00240,3,validation,[OH-].[Mg++].[Al+3].[O-]S([O-])(=O)=O,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28416,28417,DB00375,DB00240,0,validation,ClCC1CO1.NCCNCCNCCNCCN,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28423,28424,DB01174,DB00240,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28430,28431,DB01601,DB00240,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28432,28433,DB01118,DB00240,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28437,28438,DB06736,DB00240,25,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28445,28446,DB04951,DB00240,25,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28446,28447,DB00749,DB00240,25,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28450,28451,DB00963,DB00240,25,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28459,28460,DB06737,DB00240,25,validation,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28461,28462,DB02709,DB00240,25,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28462,28463,DB04552,DB00240,25,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28468,28469,DB00469,DB00240,25,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28470,28471,DB00179,DB00240,25,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28473,28474,DB09215,DB00240,25,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28475,28476,DB00210,DB00240,25,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28480,28481,DB13167,DB00240,25,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28488,28489,DB09288,DB00240,25,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28489,28490,DB01401,DB00240,25,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28491,28492,DB00208,DB00240,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28495,28496,DB00554,DB00240,25,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28503,28504,DB08439,DB00240,25,validation,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28508,28509,DB11079,DB00240,25,validation,OCCN(CCO)CCO.OC(=O)C1=CC=CC=C1O,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28509,28510,DB00608,DB00240,25,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28514,28515,DB00861,DB00240,25,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28523,28524,DB00834,DB00240,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28530,28531,DB00648,DB00240,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28533,28534,DB09074,DB00240,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28549,28550,DB01072,DB00240,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28554,28555,DB08899,DB00240,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28557,28558,DB01232,DB00240,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28559,28560,DB04868,DB00240,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28560,28561,DB00320,DB00240,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28568,28569,DB08912,DB00240,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28576,28577,DB08820,DB00240,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28577,28578,DB02703,DB00240,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C
28590,28591,DB01174,DB06736,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
28591,28592,DB01201,DB06736,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
28595,28596,DB00705,DB06736,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
28599,28600,DB00972,DB06736,25,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
28604,28605,DB00573,DB06736,25,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
28606,28607,DB00749,DB06736,25,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
28612,28613,DB01435,DB06736,25,validation,CN1N(C(=O)C=C1C)C1=CC=CC=C1,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
28614,28615,DB00374,DB06736,25,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
28615,28616,DB00784,DB06736,25,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
28618,28619,DB04552,DB06736,25,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
28620,28621,DB01097,DB06736,5,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
28624,28625,DB00328,DB06736,25,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
28628,28629,DB00210,DB06736,25,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
28642,28643,DB00936,DB06736,25,validation,OC(=O)C1=CC=CC=C1O,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
28645,28646,DB00605,DB06736,25,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
28650,28651,DB01015,DB06736,5,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
28657,28658,DB00227,DB06736,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
28658,28659,DB00176,DB06736,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
28663,28664,DB00263,DB06736,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
28665,28666,DB00203,DB06736,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
28670,28671,DB01026,DB06736,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
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28676,28677,DB05812,DB06736,5,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
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28681,28682,DB00313,DB06736,5,validation,CCCC(CCC)C(O)=O,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
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28684,28685,DB00440,DB06736,5,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
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28695,28696,DB00177,DB06736,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
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28735,28736,DB09280,DB06737,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1
28736,28737,DB00705,DB06737,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1
28737,28738,DB01118,DB06737,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1
28749,28750,DB01283,DB06737,25,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1
28758,28759,DB08976,DB06737,25,validation,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1
28762,28763,DB01097,DB06737,5,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1
28768,28769,DB00945,DB06737,25,validation,CC(=O)OC1=CC=CC=C1C(O)=O,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1
28771,28772,DB01050,DB06737,25,validation,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1
28784,28785,DB00936,DB06737,25,validation,OC(=O)C1=CC=CC=C1O,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1
28789,28790,DB00337,DB06737,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1
28790,28791,DB00735,DB06737,25,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1
28791,28792,DB00608,DB06737,25,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1
28805,28806,DB00263,DB06737,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1
28806,28807,DB00834,DB06737,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1
28811,28812,DB00257,DB06737,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1
28812,28813,DB01026,DB06737,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1
28816,28817,DB06414,DB06737,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1
28817,28818,DB00622,DB06737,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1
28818,28819,DB05812,DB06737,5,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1
28822,28823,DB09198,DB06737,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1
28825,28826,DB08912,DB06737,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1
28829,28830,DB00966,DB06737,25,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1
28842,28843,DB00519,DB06737,25,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1
28843,28844,DB01029,DB06737,5,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1
28844,28845,DB00678,DB06737,5,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1
28849,28850,DB00205,DB06737,5,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1
28855,28856,DB00549,DB06737,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1
28859,28860,DB09295,DB06737,25,validation,FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OC2OC(=O)C3=CC=CC=C23)=CC=C1,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1
28863,28864,DB09449,DB06737,20,validation,[Na+].OP(O)([O-])=O,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1
28872,28873,DB01045,DB06739,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
28878,28879,DB00238,DB06739,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
28896,28897,DB00573,DB06739,25,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
28898,28899,DB00749,DB06739,25,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
28901,28902,DB04743,DB06739,25,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
28909,28910,DB01254,DB06739,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
28920,28921,DB00328,DB06739,25,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
28928,28929,DB06196,DB06739,25,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
28930,28931,DB00465,DB06739,25,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
28934,28935,DB01628,DB06739,25,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
28938,28939,DB01009,DB06739,25,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
28946,28947,DB00343,DB06739,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
28953,28954,DB06725,DB06739,25,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
28954,28955,DB00500,DB06739,25,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
28956,28957,DB00991,DB06739,25,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
28958,28959,DB00359,DB06739,5,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
28960,28961,DB00176,DB06739,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
28961,28962,DB01151,DB06739,5,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
28965,28966,DB00501,DB06739,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
28969,28970,DB01241,DB06739,5,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
28974,28975,DB01132,DB06739,5,validation,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
28984,28985,DB01167,DB06739,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
28985,28986,DB09074,DB06739,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
28986,28987,DB12332,DB06739,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
28989,28990,DB01026,DB06739,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
28992,28993,DB00213,DB06739,5,validation,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
29003,29004,DB09065,DB06739,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
29013,29014,DB00273,DB06739,5,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
29014,29015,DB09119,DB06739,5,validation,CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
29018,29019,DB01129,DB06739,5,validation,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
29019,29020,DB08873,DB06739,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
29025,29026,DB00169,DB06739,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
29028,29029,DB09198,DB06739,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
29033,29034,DB01259,DB06739,5,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
29043,29044,DB00275,DB06739,25,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
29045,29046,DB00584,DB06739,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
29052,29053,DB00492,DB06739,25,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
29055,29056,DB00678,DB06739,5,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
29057,29058,DB00178,DB06739,25,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
29073,29074,DB01349,DB06739,25,validation,CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
29077,29078,DB09285,DB06739,25,validation,FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OCCN2CCOCC2)=CC=C1,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
29081,29082,DB06717,DB06739,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O
29086,29087,DB01600,DB00959,25,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
29089,29090,DB09275,DB00959,3,validation,[K+].[K+].[K+].[Bi+3].OC(=O)CC(O)(CC([O-])=O)C(O)=O.OC(=O)CC(O)(CC([O-])=O)C(O)=O,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
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29113,29114,DB09280,DB00959,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
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29120,29121,DB00972,DB00959,25,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
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29169,29170,DB00465,DB00959,25,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
29171,29172,DB09288,DB00959,25,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
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29194,29195,DB00500,DB00959,25,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
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29203,29204,DB00619,DB00959,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
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29211,29212,DB00220,DB00959,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
29216,29217,DB09074,DB00959,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
29219,29220,DB00243,DB00959,9,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
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29238,29239,DB08873,DB00959,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
29239,29240,DB00255,DB00959,9,validation,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
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29329,29330,DB01207,DB04743,47,validation,OC(=O)CCCCO\N=C(\C1=CN=CC=C1)C1=CC(=CC=C1)C(F)(F)F,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O
29339,29340,DB01236,DB04743,47,validation,FCOC(C(F)(F)F)C(F)(F)F,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O
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29797,29798,DB00783,DB00620,9,validation,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
29814,29815,DB08820,DB00620,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
29817,29818,DB06717,DB00620,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
29818,29819,DB09330,DB00620,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
29821,29822,DB00821,DB00180,25,validation,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29823,29824,DB09275,DB00180,3,validation,[K+].[K+].[K+].[Bi+3].OC(=O)CC(O)(CC([O-])=O)C(O)=O.OC(=O)CC(O)(CC([O-])=O)C(O)=O,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29824,29825,DB03754,DB00180,3,validation,NC(CO)(CO)CO,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29826,29827,DB09104,DB00180,3,validation,[OH-].[OH-].[Mg++],[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29827,29828,DB06724,DB00180,3,validation,[Ca++].[O-]C([O-])=O,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29829,29830,DB13595,DB00180,3,validation,O.[Mg++].[Al+3].[Al+3].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-],[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29833,29834,DB08938,DB00180,3,validation,[OH-].[Mg++].[Al+3].[O-]S([O-])(=O)=O,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29837,29838,DB01045,DB00180,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29846,29847,DB00559,DB00180,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29848,29849,DB01601,DB00180,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29853,29854,DB01024,DB00180,25,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29858,29859,DB09218,DB00180,25,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29862,29863,DB00573,DB00180,25,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29864,29865,DB00749,DB00180,25,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29865,29866,DB01283,DB00180,25,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29867,29868,DB04743,DB00180,25,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29868,29869,DB00963,DB00180,25,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29883,29884,DB00795,DB00180,25,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29887,29888,DB00328,DB00180,25,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29891,29892,DB09215,DB00180,25,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29893,29894,DB00210,DB00180,25,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29894,29895,DB09084,DB00180,25,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29898,29899,DB13167,DB00180,25,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29910,29911,DB01397,DB00180,25,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29914,29915,DB00936,DB00180,25,validation,OC(=O)C1=CC=CC=C1O,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29915,29916,DB00939,DB00180,25,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29921,29922,DB08439,DB00180,25,validation,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29922,29923,DB08984,DB00180,25,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29933,29934,DB00543,DB00180,12,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29935,29936,DB00227,DB00180,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29937,29938,DB01149,DB00180,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29938,29939,DB00655,DB00180,9,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29943,29944,DB01263,DB00180,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29954,29955,DB00257,DB00180,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29960,29961,DB00289,DB00180,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29968,29969,DB01072,DB00180,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29970,29971,DB00199,DB00180,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29976,29977,DB01232,DB00180,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29979,29980,DB00320,DB00180,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29980,29981,DB00783,DB00180,9,validation,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29985,29986,DB00890,DB00180,9,validation,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29988,29989,DB05039,DB00180,64,validation,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
29999,30000,DB09330,DB00180,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
30003,30004,DB00375,DB05676,0,validation,ClCC1CO1.NCCNCCNCCNCCN,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30021,30022,DB01024,DB05676,25,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30023,30024,DB00812,DB05676,25,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30027,30028,DB04951,DB05676,25,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30032,30033,DB00963,DB05676,25,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30042,30043,DB04552,DB05676,25,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30044,30045,DB06802,DB05676,25,validation,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30047,30048,DB00179,DB05676,25,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30048,30049,DB00945,DB05676,25,validation,CC(=O)OC1=CC=CC=C1C(O)=O,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30055,30056,DB00465,DB05676,25,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30060,30061,DB01397,DB05676,25,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30064,30065,DB00939,DB05676,25,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30065,30066,DB00482,DB05676,25,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30066,30067,DB00605,DB05676,25,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30067,30068,DB00343,DB05676,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30069,30070,DB00337,DB05676,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30076,30077,DB00176,DB05676,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30079,30080,DB00263,DB05676,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30083,30084,DB00203,DB05676,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30085,30086,DB01319,DB05676,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30087,30088,DB08865,DB05676,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30091,30092,DB09074,DB05676,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30098,30099,DB04855,DB05676,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30099,30100,DB05521,DB05676,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30101,30102,DB01264,DB05676,5,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30106,30107,DB00976,DB05676,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30108,30109,DB01072,DB05676,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30109,30110,DB06636,DB05676,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30116,30117,DB04868,DB05676,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30119,30120,DB00691,DB05676,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30123,30124,DB00966,DB05676,25,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30126,30127,DB00275,DB05676,25,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30130,30131,DB09477,DB05676,25,validation,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30131,30132,DB00177,DB05676,25,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30143,30144,DB08881,DB05676,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30156,30157,DB09048,DB05676,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30158,30159,DB09449,DB05676,20,validation,[Na+].OP(O)([O-])=O,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30161,30162,DB01609,DB05676,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1
30164,30165,DB00375,DB06196,0,validation,ClCC1CO1.NCCNCCNCCNCCN,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
30169,30170,DB00788,DB06196,25,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
30170,30171,DB00814,DB06196,25,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
30171,30172,DB05676,DB06196,25,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
30172,30173,DB00573,DB06196,25,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
30192,30193,DB00945,DB06196,25,validation,CC(=O)OC1=CC=CC=C1C(O)=O,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
30194,30195,DB00210,DB06196,25,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
30215,30216,DB00991,DB06196,25,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
30217,30218,DB00966,DB06196,25,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
30225,30226,DB00678,DB06196,25,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
30227,30228,DB01032,DB06196,9,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
30232,30233,DB09449,DB06196,20,validation,[Na+].OP(O)([O-])=O,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
30233,30234,DB12364,DB06196,26,validation,COC1=CC=C(NC(=O)C2=CC=C(C=C2)C(=N)N(C)C)C(=C1)C(=O)NC1=CC=C(Cl)C=N1,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
30239,30240,DB09104,DB00710,8,validation,[OH-].[OH-].[Mg++],CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O
30243,30244,DB09281,DB00710,8,validation,[Mg++].[Mg++].[O-][Si](=O)O[Si]([O-])([O-])O[Si]([O-])=O,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O
30256,30257,DB04951,DB00710,25,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O
30257,30258,DB00749,DB00710,25,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O
30260,30261,DB04743,DB00710,25,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O
30270,30271,DB02709,DB00710,25,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O
30275,30276,DB06802,DB00710,25,validation,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O
30279,30280,DB00945,DB00710,25,validation,CC(=O)OC1=CC=CC=C1C(O)=O,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O
30282,30283,DB00768,DB00710,25,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O
30285,30286,DB08797,DB00710,25,validation,NC(=O)C1=CC=CC=C1O,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O
30288,30289,DB00586,DB00710,25,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O
30292,30293,DB00712,DB00710,25,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O
30294,30295,DB00461,DB00710,25,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O
30295,30296,DB09288,DB00710,25,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O
30297,30298,DB01628,DB00710,25,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O
30301,30302,DB00554,DB00710,25,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O
30302,30303,DB00936,DB00710,25,validation,OC(=O)C1=CC=CC=C1O,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O
30316,30317,DB00861,DB00710,25,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O
30336,30337,DB00452,DB00710,62,validation,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O
30339,30340,DB00213,DB00710,12,validation,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O
30345,30346,DB00653,DB00710,8,validation,[Mg++].[O-]S([O-])(=O)=O,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O
30350,30351,DB01164,DB00710,8,validation,[Cl-].[Cl-].[Ca++],CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O
30356,30357,DB01600,DB01047,25,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
30359,30360,DB09275,DB01047,3,validation,[K+].[K+].[K+].[Bi+3].OC(=O)CC(O)(CC([O-])=O)C(O)=O.OC(=O)CC(O)(CC([O-])=O)C(O)=O,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
30368,30369,DB01390,DB01047,3,validation,[Na+].OC([O-])=O,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
30369,30370,DB08938,DB01047,3,validation,[OH-].[Mg++].[Al+3].[O-]S([O-])(=O)=O,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
30370,30371,DB00375,DB01047,0,validation,ClCC1CO1.NCCNCCNCCNCCN,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
30381,30382,DB00673,DB01047,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
30382,30383,DB09280,DB01047,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
30383,30384,DB01601,DB01047,9,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
30384,30385,DB01118,DB01047,9,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
30386,30387,DB00233,DB01047,25,validation,NC1=CC(O)=C(C=C1)C(O)=O,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
30387,30388,DB01024,DB01047,25,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
30391,30392,DB00812,DB01047,25,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
30392,30393,DB09218,DB01047,25,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
30396,30397,DB00573,DB01047,25,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
30397,30398,DB04951,DB01047,25,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
30399,30400,DB01283,DB01047,25,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
30400,30401,DB00744,DB01047,25,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
30408,30409,DB01250,DB01047,25,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
30427,30428,DB08797,DB01047,25,validation,NC(=O)C1=CC=CC=C1O,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
30429,30430,DB13167,DB01047,25,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
30435,30436,DB00465,DB01047,25,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
30441,30442,DB01009,DB01047,25,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
30449,30450,DB00605,DB01047,25,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
30451,30452,DB08984,DB01047,25,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
30470,30471,DB01167,DB01047,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
30475,30476,DB09065,DB01047,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
30480,30481,DB08873,DB01047,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
30484,30485,DB04573,DB01047,9,validation,[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
30488,30489,DB00890,DB01047,9,validation,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
30489,30490,DB09118,DB01047,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
30491,30492,DB01226,DB01047,42,validation,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
30496,30497,DB00375,DB13167,0,validation,ClCC1CO1.NCCNCCNCCNCCN,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1
30506,30507,DB05676,DB13167,25,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1
30511,30512,DB00744,DB13167,25,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1
30520,30521,DB06737,DB13167,25,validation,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1
30521,30522,DB08976,DB13167,25,validation,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1
30528,30529,DB00469,DB13167,25,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1
30529,30530,DB00328,DB13167,25,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1
30535,30536,DB00210,DB13167,25,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1
30544,30545,DB01401,DB13167,25,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1
30546,30547,DB01397,DB13167,25,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1
30547,30548,DB01009,DB13167,25,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1
30551,30552,DB00939,DB13167,25,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1
30564,30565,DB00861,DB13167,25,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1
30565,30566,DB00991,DB13167,25,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1
30572,30573,DB00722,DB13167,25,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1
30582,30583,DB01029,DB13167,25,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1
30584,30585,DB00790,DB13167,25,validation,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1
30587,30588,DB00881,DB13167,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1
30589,30590,DB01348,DB13167,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1
30591,30592,DB09295,DB13167,25,validation,FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OC2OC(=O)C3=CC=CC=C23)=CC=C1,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1
30609,30610,DB00788,DB13783,25,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O
30614,30615,DB00749,DB13783,25,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O
30620,30621,DB01435,DB13783,25,validation,CN1N(C(=O)C=C1C)C1=CC=CC=C1,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O
30623,30624,DB00784,DB13783,25,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O
30629,30630,DB02709,DB13783,25,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O
30643,30644,DB00768,DB13783,25,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O
30645,30646,DB09084,DB13783,25,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O
30650,30651,DB12598,DB13783,25,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O
30652,30653,DB01014,DB13783,25,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O
30654,30655,DB00498,DB13783,26,validation,O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O
30664,30665,DB00554,DB13783,25,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O
30671,30672,DB00482,DB13783,25,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O
30672,30673,DB00605,DB13783,25,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O
30674,30675,DB08439,DB13783,25,validation,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O
30677,30678,DB00337,DB13783,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O
30679,30680,DB00608,DB13783,25,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O
30683,30684,DB08981,DB13783,25,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O
30684,30685,DB00861,DB13783,9,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O
30691,30692,DB11268,DB13783,26,validation,OC1=CC=C(C=O)C=C1O,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O
30695,30696,DB00489,DB13783,12,validation,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O
30699,30700,DB00983,DB13783,12,validation,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O
30705,30706,DB00368,DB13783,12,validation,NC[C@H](O)C1=CC(O)=C(O)C=C1,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O
30706,30707,DB00449,DB13783,12,validation,CNCC(O)C1=CC(OC(=O)C(C)(C)C)=C(OC(=O)C(C)(C)C)C=C1,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O
30707,30708,DB00668,DB13783,12,validation,CNC[C@H](O)C1=CC(O)=C(O)C=C1,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O
30715,30716,DB01349,DB13783,25,validation,CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O
30717,30718,DB00816,DB13783,12,validation,CC(C)NCC(O)C1=CC(O)=CC(O)=C1,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O
30718,30719,DB09214,DB13783,25,validation,[H][C@@](C)(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O
30723,30724,DB01366,DB13783,12,validation,CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O
30726,30727,DB12364,DB13783,26,validation,COC1=CC=C(NC(=O)C2=CC=C(C=C2)C(=N)N(C)C)C(=C1)C(=O)NC1=CC=C(Cl)C=N1,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O
30730,30731,DB01303,DB13783,12,validation,C[N+](C)(C)CCO.CN1C2=C([N-]C=N2)C(=O)N(C)C1=O,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O
30731,30732,DB00122,DB13783,12,validation,C[N+](C)(C)CCO,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O
30740,30741,DB06724,DB06781,3,validation,[Ca++].[O-]C([O-])=O,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
30745,30746,DB01390,DB06781,3,validation,[Na+].OC([O-])=O,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
30748,30749,DB00615,DB06781,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
30751,30752,DB01320,DB06781,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
30763,30764,DB00233,DB06781,25,validation,NC1=CC(O)=C(C=C1)C(O)=O,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
30775,30776,DB00749,DB06781,25,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
30777,30778,DB00744,DB06781,25,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
30781,30782,DB01435,DB06781,25,validation,CN1N(C(=O)C=C1C)C1=CC=CC=C1,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
30785,30786,DB01250,DB06781,25,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
30791,30792,DB07615,DB06781,25,validation,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
30793,30794,DB01097,DB06781,25,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
30800,30801,DB09215,DB06781,25,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
30808,30809,DB12598,DB06781,25,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
30809,30810,DB01014,DB06781,25,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
30814,30815,DB09288,DB06781,25,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
30817,30818,DB01397,DB06781,25,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
30821,30822,DB00936,DB06781,25,validation,OC(=O)C1=CC=CC=C1O,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
30830,30831,DB00337,DB06781,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
30832,30833,DB11079,DB06781,25,validation,OCCN(CCO)CCO.OC(=O)C1=CC=CC=C1O,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
30833,30834,DB00608,DB06781,25,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
30840,30841,DB01149,DB06781,9,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
30844,30845,DB00220,DB06781,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
30845,30846,DB00648,DB06781,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
30851,30852,DB00224,DB06781,9,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
30855,30856,DB01072,DB06781,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
30864,30865,DB00977,DB06781,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
30871,30872,DB01600,DB00300,25,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C
30874,30875,DB00688,DB00300,25,validation,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C
30877,30878,DB06736,DB00300,25,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C
30880,30881,DB09218,DB00300,25,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C
30881,30882,DB00788,DB00300,25,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C
30885,30886,DB04951,DB00300,25,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C
30886,30887,DB00749,DB00300,25,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C
30888,30889,DB00744,DB00300,25,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C
30894,30895,DB00784,DB00300,25,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C
30895,30896,DB08991,DB00300,25,validation,COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C
30900,30901,DB04552,DB00300,25,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C
30902,30903,DB00795,DB00300,25,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C
30907,30908,DB00179,DB00300,25,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C
30909,30910,DB09216,DB00300,25,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C
30912,30913,DB00210,DB00300,25,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C
30934,30935,DB00244,DB00300,25,validation,NC1=CC(C(O)=O)=C(O)C=C1,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C
30954,30955,DB01610,DB00300,9,validation,CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C
30962,30963,DB03754,DB00884,8,validation,NC(CO)(CO)CO,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
30971,30972,DB01154,DB00884,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
30980,30981,DB00418,DB00884,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
30983,30984,DB00400,DB00884,25,validation,COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
30985,30986,DB00599,DB00884,6,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
30997,30998,DB00972,DB00884,25,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31001,31002,DB09218,DB00884,25,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31004,31005,DB05676,DB00884,25,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31006,31007,DB04951,DB00884,25,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31014,31015,DB00870,DB00884,25,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31022,31023,DB07615,DB00884,25,validation,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31025,31026,DB06802,DB00884,25,validation,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31027,31028,DB00328,DB00884,25,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31031,31032,DB09215,DB00884,25,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31050,31051,DB01009,DB00884,25,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31051,31052,DB09212,DB00884,25,validation,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31055,31056,DB08880,DB00884,25,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31058,31059,DB00605,DB00884,25,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31059,31060,DB08439,DB00884,25,validation,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31062,31063,DB00337,DB00884,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31063,31064,DB00735,DB00884,25,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31069,31070,DB00991,DB00884,25,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31078,31079,DB01172,DB00884,62,validation,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31086,31087,DB01578,DB00884,62,validation,[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(C=O)N=C(O)C1=C(I)C(N=C(C)O)=C(I)C(N(C)C(C)=O)=C1I,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31087,31088,DB00694,DB00884,62,validation,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31090,31091,DB00684,DB00884,62,validation,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31091,31092,DB00452,DB00884,62,validation,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31095,31096,DB01263,DB00884,25,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31097,31098,DB00582,DB00884,25,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31100,31101,DB01026,DB00884,25,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31110,31111,DB00199,DB00884,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31112,31113,DB06697,DB00884,25,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31118,31119,DB00338,DB00884,12,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31130,31131,DB00793,DB00884,25,validation,ClC1=CC(Cl)=C(Cl)C=C1OCC#CI,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31131,31132,DB01099,DB00884,25,validation,NC1=C(F)C=NC(=O)N1,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31133,31134,DB01243,DB00884,25,validation,OC1=C(Cl)C=C(Cl)C2=C1N=CC=C2,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31138,31139,DB00646,DB00884,25,validation,C[C@H]1OC(OC2CC(O)C(C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)\C=C\C=C\CC\C=C\C=C\C=C\C=C\2)C(O)=O)[C@@H](O)[C@@H](N)[C@@H]1O,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31145,31146,DB01153,DB00884,25,validation,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CSC2=C1C=CC=C2Cl,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31147,31148,DB08958,DB00884,25,validation,CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31149,31150,DB01127,DB00884,25,validation,ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31154,31155,DB06216,DB00884,1,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O
31170,31171,DB00821,DB01014,20,validation,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31171,31172,DB00375,DB01014,0,validation,ClCC1CO1.NCCNCCNCCNCCN,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31178,31179,DB06739,DB01014,20,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31180,31181,DB09218,DB01014,20,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31187,31188,DB01283,DB01014,20,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31189,31190,DB00744,DB01014,20,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31196,31197,DB06209,DB01014,25,validation,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31197,31198,DB00374,DB01014,25,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31203,31204,DB00775,DB01014,25,validation,CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31213,31214,DB00469,DB01014,20,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31227,31228,DB00661,DB01014,45,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31232,31233,DB12598,DB01014,20,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31233,31234,DB06196,DB01014,20,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31235,31236,DB00712,DB01014,20,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31236,31237,DB00465,DB01014,25,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31238,31239,DB09288,DB01014,20,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31248,31249,DB00936,DB01014,20,validation,OC(=O)C1=CC=CC=C1O,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31253,31254,DB00758,DB01014,25,validation,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31260,31261,DB00735,DB01014,20,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31266,31267,DB00991,DB01014,20,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31269,31270,DB00966,DB01014,25,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31273,31274,DB00722,DB01014,25,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31280,31281,DB01197,DB01014,25,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31282,31283,DB00519,DB01014,25,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31286,31287,DB00178,DB01014,25,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31287,31288,DB00542,DB01014,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31290,31291,DB01348,DB01014,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31296,31297,DB09449,DB01014,20,validation,[Na+].OP(O)([O-])=O,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31298,31299,DB12364,DB01014,26,validation,COC1=CC=C(NC(=O)C2=CC=C(C=C2)C(=N)N(C)C)C(=C1)C(=O)NC1=CC=C(Cl)C=N1,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31300,31301,DB00821,DB00864,20,validation,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31301,31302,DB00615,DB00864,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31304,31305,DB01320,DB00864,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31308,31309,DB00312,DB00864,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31312,31313,DB01220,DB00864,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31317,31318,DB00705,DB00864,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31321,31322,DB00278,DB00864,5,validation,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31328,31329,DB00788,DB00864,20,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31332,31333,DB04951,DB00864,20,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31335,31336,DB00744,DB00864,20,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31336,31337,DB04743,DB00864,20,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31344,31345,DB08991,DB00864,20,validation,COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31345,31346,DB01250,DB00864,20,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31349,31350,DB04552,DB00864,20,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31351,31352,DB00795,DB00864,20,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31358,31359,DB09216,DB00864,20,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31369,31370,DB12598,DB00864,5,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31373,31374,DB00465,DB00864,20,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31376,31377,DB01401,DB00864,20,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31386,31387,DB08880,DB00864,20,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31389,31390,DB00482,DB00864,20,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31392,31393,DB04898,DB00864,5,validation,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31397,31398,DB03585,DB00864,20,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31399,31400,DB00735,DB00864,5,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31402,31403,DB06725,DB00864,20,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31408,31409,DB00006,DB00864,5,validation,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31410,31411,DB00176,DB00864,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31420,31421,DB01261,DB00864,5,validation,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31423,31424,DB04896,DB00864,5,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31429,31430,DB01263,DB00864,9,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31430,31431,DB00203,DB00864,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31434,31435,DB08865,DB00864,9,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31442,31443,DB00243,DB00864,9,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31444,31445,DB01211,DB00864,9,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31445,31446,DB00246,DB00864,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31453,31454,DB00224,DB00864,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31463,31464,DB06697,DB00864,5,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31481,31482,DB00520,DB00864,8,validation,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31484,31485,DB09031,DB00864,5,validation,CCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31485,31486,DB08943,DB00864,5,validation,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=C(Cl)C=CC=C1Cl,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31486,31487,DB06820,DB00864,5,validation,ClC1=CC=C(CSC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31493,31494,DB00826,DB00864,5,validation,[H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@]4([H])O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC(=O)\C=C\[C@@]1([H])O2)O3,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31502,31503,DB01034,DB00864,5,validation,CC=CCC=CCCC(=O)[C@H]1O[C@H]1C(N)=O,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31506,31507,DB00639,DB00864,5,validation,ClC1=CC=C(CCC(CN2C=CN=C2)SC2=C(Cl)C=CC=C2Cl)C=C1,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31522,31523,DB01321,DB00864,9,validation,CO[C@H]1[C@H](OC(=O)C)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)CC(C)C)[C@](C)(O)C2)[C@H](N(C)C)[C@H]1O,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31527,31528,DB01023,DB00864,9,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31535,31536,DB00384,DB00864,28,validation,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31537,31538,DB00700,DB00864,60,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31542,31543,DB00178,DB00864,5,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31558,31559,DB00589,DB00864,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31566,31567,DB00303,DB00864,9,validation,[H][C@]12[C@@H](C)C(S[C@]3([H])CN[C@@]([H])(C3)C(=O)NC3=CC=CC(=C3)C(O)=O)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31569,31570,DB09297,DB00864,9,validation,[H][C@]12C[C@]1(NC(=O)[C@]1([H])C[C@H](CN1C(=O)[C@H](CCCCC\C=C/2)NC(=O)C1=NC=C(C)N=C1)OC1=NC2=CC=CC=C2C2=CC=CC=C12)C(=O)NS(=O)(=O)C1CC1,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31571,31572,DB09183,DB00864,9,validation,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
31578,31579,DB01045,DB00091,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31585,31586,DB00238,DB00091,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31590,31591,DB00418,DB00091,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31600,31601,DB01118,DB00091,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31607,31608,DB09218,DB00091,20,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31609,31610,DB00814,DB00091,20,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31614,31615,DB01283,DB00091,20,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31615,31616,DB00744,DB00091,20,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31619,31620,DB01399,DB00091,20,validation,OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31628,31629,DB08976,DB00091,20,validation,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31632,31633,DB00795,DB00091,20,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31635,31636,DB06605,DB00091,9,validation,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31638,31639,DB00945,DB00091,20,validation,CC(=O)OC1=CC=CC=C1C(O)=O,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31645,31646,DB00932,DB00091,9,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31646,31647,DB08797,DB00091,20,validation,NC(=O)C1=CC=CC=C1O,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31647,31648,DB01050,DB00091,20,validation,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31652,31653,DB06196,DB00091,20,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31657,31658,DB01401,DB00091,20,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31664,31665,DB09212,DB00091,20,validation,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31670,31671,DB06695,DB00091,9,validation,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31684,31685,DB00608,DB00091,20,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31687,31688,DB00500,DB00091,20,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31692,31693,DB00991,DB00091,20,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31693,31694,DB00006,DB00091,9,validation,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31694,31695,DB00621,DB00091,19,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)OC[C@]12C,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31695,31696,DB00359,DB00091,20,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31697,31698,DB00624,DB00091,19,validation,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31698,31699,DB01083,DB00091,8,validation,CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31703,31704,DB01234,DB00091,8,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31708,31709,DB03615,DB00091,20,validation,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31712,31713,DB01172,DB00091,20,validation,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31716,31717,DB06810,DB00091,20,validation,CO[C@@H]([C@@H]1CC2=CC3=CC(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)=C(C)C(O)=C3C(O)=C2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)[C@@H](C)O,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31726,31727,DB00919,DB00091,20,validation,[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31731,31732,DB01110,DB00091,5,validation,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31741,31742,DB00220,DB00091,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31746,31747,DB00257,DB00091,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31747,31748,DB01026,DB00091,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31748,31749,DB01211,DB00091,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31750,31751,DB05521,DB00091,9,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31772,31773,DB00745,DB00091,8,validation,NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31773,31774,DB00364,DB00091,0,validation,O[Al](O)OS(=O)(=O)OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31787,31788,DB01422,DB00091,5,validation,OC1=C2N=CC=CC2=C(C=C1)[N+]([O-])=O,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31788,31789,DB00826,DB00091,5,validation,[H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@]4([H])O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC(=O)\C=C\[C@@]1([H])O2)O3,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31793,31794,DB00251,DB00091,5,validation,CC(C)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31795,31796,DB04794,DB00091,5,validation,C1=CN(C=N1)C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31797,31798,DB01153,DB00091,5,validation,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CSC2=C1C=CC=C2Cl,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31805,31806,DB09118,DB00091,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31817,31818,DB00528,DB00091,9,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31821,31822,DB00966,DB00091,60,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31826,31827,DB00584,DB00091,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31849,31850,DB00701,DB00091,9,validation,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31851,31852,DB01597,DB00091,9,validation,N[C@@H](CSCCCC\C=C(/NC(=O)[C@H]1CC1(C)C)C(=O)O)C(=O)O,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31853,31854,DB11586,DB00091,9,validation,[H][C@@](N=C(O)OC(C)(C)C)(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=NC=C(OC)C2=C1C=C(Cl)C=C2)C(C)(C)C,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31855,31856,DB09570,DB00091,9,validation,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31860,31861,DB00819,DB00091,9,validation,CC(=O)NC1=NN=C(S1)S(N)(=O)=O,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31865,31866,DB06717,DB00091,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31871,31872,DB09297,DB00091,9,validation,[H][C@]12C[C@]1(NC(=O)[C@]1([H])C[C@H](CN1C(=O)[C@H](CCCCC\C=C/2)NC(=O)C1=NC=C(C)N=C1)OC1=NC2=CC=CC=C2C2=CC=CC=C12)C(=O)NS(=O)(=O)C1CC1,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
31875,31876,DB00821,DB01250,20,validation,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31884,31885,DB00812,DB01250,20,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31893,31894,DB09030,DB01250,25,validation,[H]\C(=C(\[H])[C@]1([H])[C@]2([H])[C@@]([H])(C)OC(=O)[C@]2([H])C[C@]2([H])C[C@@]([H])(CC[C@@]12[H])N=C(O)OCC)C1=NC=C(C=C1)C1=CC(F)=CC=C1,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31897,31898,DB05266,DB01250,25,validation,CC(C)C(=O)C1=C2C=CC=CN2N=C1C(C)C,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31899,31900,DB01435,DB01250,20,validation,CN1N(C(=O)C=C1C)C1=CC=CC=C1,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31915,31916,DB01097,DB01250,20,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31917,31918,DB08887,DB01250,25,validation,CCOC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31919,31920,DB08814,DB01250,25,validation,CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(O)=O,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31927,31928,DB01166,DB01250,25,validation,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31932,31933,DB00661,DB01250,45,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31938,31939,DB01014,DB01250,20,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31945,31946,DB01401,DB01250,20,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31948,31949,DB00208,DB01250,25,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31949,31950,DB06441,DB01250,25,validation,CSCCNC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(SCCC(F)(F)F)=N1,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31950,31951,DB01397,DB01250,20,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31955,31956,DB00939,DB01250,20,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31957,31958,DB00244,DB01250,20,validation,NC1=CC(C(O)=O)=C(O)C=C1,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31968,31969,DB06725,DB01250,20,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31976,31977,DB01340,DB01250,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31979,31980,DB00722,DB01250,25,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31983,31984,DB00177,DB01250,25,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O
31999,32000,DB09214,DB01250,25,validation,[H][C@@](C)(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O
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32068,32069,DB00945,DB00244,25,validation,CC(=O)OC1=CC=CC=C1C(O)=O,NC1=CC(C(O)=O)=C(O)C=C1
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32100,32101,DB08880,DB00244,20,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,NC1=CC(C(O)=O)=C(O)C=C1
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32131,32132,DB08806,DB00244,12,validation,CC(=O)OCC(=O)NCCCOC1=CC=CC(CN2CCCCC2)=C1,NC1=CC(C(O)=O)=C(O)C=C1
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32146,32147,DB09449,DB00244,20,validation,[Na+].OP(O)([O-])=O,NC1=CC(C(O)=O)=C(O)C=C1
32151,32152,DB00375,DB01395,8,validation,ClCC1CO1.NCCNCCNCCNCCN,[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21
32154,32155,DB01154,DB01395,12,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21
32161,32162,DB00238,DB01395,8,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21
32165,32166,DB01351,DB01395,12,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21
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32190,32191,DB00744,DB01395,60,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21
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32202,32203,DB04552,DB01395,60,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21
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32214,32215,DB00210,DB01395,60,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21
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32223,32224,DB01014,DB01395,60,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21
32232,32233,DB01009,DB01395,60,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21
32233,32234,DB09212,DB01395,60,validation,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1,[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21
32234,32235,DB00554,DB01395,60,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21
32235,32236,DB00936,DB01395,60,validation,OC(=O)C1=CC=CC=C1O,[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21
32237,32238,DB08880,DB01395,60,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21
32250,32251,DB00861,DB01395,60,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21
32256,32257,DB00333,DB01395,25,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21
32261,32262,DB01211,DB01395,9,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21
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32269,32270,DB01072,DB01395,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21
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32295,32296,DB01433,DB01395,25,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21
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32308,32309,DB09063,DB01395,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21
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32316,32317,DB00722,DB01395,60,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21
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32673,32674,DB00605,DB01046,12,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,[H][C@@]12CC(=O)[C@H](CCCCCCC(O)=O)[C@@]1([H])CC[C@@](O)(O2)C(F)(F)CCCC
32677,32678,DB00337,DB01046,12,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,[H][C@@]12CC(=O)[C@H](CCCCCCC(O)=O)[C@@]1([H])CC[C@@](O)(O2)C(F)(F)CCCC
32684,32685,DB00991,DB01046,12,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC(=O)[C@H](CCCCCCC(O)=O)[C@@]1([H])CC[C@@](O)(O2)C(F)(F)CCCC
32687,32688,DB01600,DB00287,12,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
32690,32691,DB00805,DB00287,66,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
32698,32699,DB01367,DB00287,66,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
32712,32713,DB06736,DB00287,12,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
32713,32714,DB06739,DB00287,12,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
32717,32718,DB00814,DB00287,12,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
32720,32721,DB04951,DB00287,12,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
32725,32726,DB00963,DB00287,12,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
32730,32731,DB08991,DB00287,12,validation,COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
32737,32738,DB00795,DB00287,12,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
32744,32745,DB09216,DB00287,12,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
32745,32746,DB09215,DB00287,12,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
32746,32747,DB00768,DB00287,12,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
32752,32753,DB13167,DB00287,12,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
32759,32760,DB00461,DB00287,12,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
32762,32763,DB01628,DB00287,12,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
32764,32765,DB01009,DB00287,12,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
32771,32772,DB01088,DB00287,66,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
32776,32777,DB03585,DB00287,12,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
32778,32779,DB00735,DB00287,12,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
32782,32783,DB08981,DB00287,12,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
32784,32785,DB00991,DB00287,12,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
32785,32786,DB00468,DB00287,66,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
32787,32788,DB00195,DB00287,66,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
32790,32791,DB00820,DB00287,46,validation,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
32794,32795,DB00270,DB00287,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
32796,32797,DB01018,DB00287,66,validation,NC(=N)NC(=O)CC1=C(Cl)C=CC=C1Cl,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
32797,32798,DB00575,DB00287,66,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
32798,32799,DB00214,DB00287,66,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
32802,32803,DB00275,DB00287,66,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
32811,32812,DB00226,DB00287,66,validation,NC(N)=NCC1COC2(CCCCC2)O1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F
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32816,32817,DB00821,DB06826,12,validation,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
32819,32820,DB00805,DB06826,66,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
32829,32830,DB00657,DB06826,66,validation,CNC1(C)C2CCC(C2)C1(C)C,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
32831,32832,DB09241,DB06826,66,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
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32845,32846,DB00812,DB06826,12,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
32855,32856,DB04743,DB06826,12,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
32856,32857,DB00963,DB06826,12,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
32861,32862,DB00784,DB06826,12,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
32864,32865,DB06737,DB06826,12,validation,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
32871,32872,DB06802,DB06826,12,validation,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
32884,32885,DB13167,DB06826,12,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
32887,32888,DB01014,DB06826,12,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
32899,32900,DB00936,DB06826,12,validation,OC(=O)C1=CC=CC=C1O,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
32903,32904,DB01088,DB06826,66,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
32905,32906,DB00605,DB06826,12,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
32920,32921,DB00960,DB06826,66,validation,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
32921,32922,DB00866,DB06826,66,validation,CC(C)NCC(O)COC1=CC=CC=C1CC=C,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
32922,32923,DB00571,DB06826,66,validation,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
32923,32924,DB00335,DB06826,66,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
32925,32926,DB00264,DB06826,66,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
32931,32932,DB00373,DB06826,66,validation,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
32939,32940,DB00484,DB06826,46,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
32956,32957,DB01324,DB06826,66,validation,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
32959,32960,DB00524,DB06826,66,validation,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
32972,32973,DB13783,DB06826,12,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
32978,32979,DB00325,DB06826,66,validation,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
32982,32983,DB00876,DB06826,66,validation,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
32984,32985,DB00925,DB06826,66,validation,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
32998,32999,DB01392,DB06826,34,validation,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
33001,33002,DB00212,DB06826,66,validation,[H][C@@](CC1=CC=CC=C1)(CS(=O)(=O)C(C)(C)C)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CC1CCCCC1)[C@@]([H])(O)[C@@]([H])(O)C1CC1,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
33009,33010,DB00654,DB06826,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
33013,33014,DB01600,DB00999,12,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33014,33015,DB00821,DB00999,12,validation,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33016,33017,DB00424,DB00999,9,validation,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33018,33019,DB01090,DB00999,9,validation,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33029,33030,DB06702,DB00999,9,validation,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33034,33035,DB01247,DB00999,66,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33036,33037,DB01036,DB00999,9,validation,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33048,33049,DB08897,DB00999,9,validation,OC(C(=O)O[C@H]1C[N+]2(CCCOC3=CC=CC=C3)CCC1CC2)(C1=CC=CS1)C1=CC=CS1,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33051,33052,DB00209,DB00999,9,validation,[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1)[N+]21CCCC1,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33055,33056,DB12278,DB00999,9,validation,CCCOC(C(=O)OC1CCN(C)CC1)(C1=CC=CC=C1)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33065,33066,DB01173,DB00999,9,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33070,33071,DB00245,DB00999,9,validation,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33076,33077,DB00312,DB00999,73,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33079,33080,DB00418,DB00999,73,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33093,33094,DB00972,DB00999,12,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33097,33098,DB09218,DB00999,12,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33098,33099,DB00788,DB00999,12,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33101,33102,DB00573,DB00999,12,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33105,33106,DB00744,DB00999,12,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33113,33114,DB08991,DB00999,12,validation,COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33122,33123,DB01097,DB00999,12,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33123,33124,DB06802,DB00999,12,validation,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33125,33126,DB01236,DB00999,25,validation,FCOC(C(F)(F)F)C(F)(F)F,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33139,33140,DB00896,DB00999,64,validation,[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33142,33143,DB01014,DB00999,12,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33144,33145,DB00712,DB00999,12,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33145,33146,DB00465,DB00999,12,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33146,33147,DB00461,DB00999,12,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33147,33148,DB09288,DB00999,12,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33149,33150,DB01628,DB00999,12,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33152,33153,DB09212,DB00999,12,validation,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33153,33154,DB00554,DB00999,12,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33158,33159,DB08880,DB00999,12,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33160,33161,DB01088,DB00999,66,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33164,33165,DB00343,DB00999,25,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33166,33167,DB00959,DB00999,64,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33168,33169,DB03585,DB00999,12,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33169,33170,DB00337,DB00999,12,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33175,33176,DB00223,DB00999,64,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33178,33179,DB00547,DB00999,64,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33189,33190,DB00458,DB00999,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33190,33191,DB01013,DB00999,64,validation,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33191,33192,DB00588,DB00999,64,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33193,33194,DB08906,DB00999,64,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33202,33203,DB01047,DB00999,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33221,33222,DB01234,DB00999,64,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33222,33223,DB00741,DB00999,64,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33240,33241,DB00489,DB00999,25,validation,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33243,33244,DB04846,DB00999,64,validation,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33263,33264,DB00477,DB00999,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33268,33269,DB01041,DB00999,25,validation,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33270,33271,DB01466,DB00999,25,validation,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33279,33280,DB00327,DB00999,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33280,33281,DB00206,DB00999,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33281,33282,DB00708,DB00999,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33285,33286,DB00753,DB00999,25,validation,FC(F)OC(Cl)C(F)(F)F,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33295,33296,DB00575,DB00999,25,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33306,33307,DB00854,DB00999,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33309,33310,DB00903,DB00999,25,validation,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33316,33317,DB00808,DB00999,25,validation,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33329,33330,DB00310,DB00999,25,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33336,33337,DB00368,DB00999,64,validation,NC[C@H](O)C1=CC(O)=C(O)C=C1,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33338,33339,DB00217,DB00999,66,validation,CN\C(NCC1=CC=CC=C1)=N/C,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33341,33342,DB09242,DB00999,66,validation,COC1=NC(C)=NC(Cl)=C1NC1=NCCN1,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33342,33343,DB00629,DB00999,66,validation,NC(N)=NN=CC1=C(Cl)C=CC=C1Cl,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33347,33348,DB01282,DB00999,25,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33348,33349,DB00796,DB00999,30,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33358,33359,DB00631,DB00999,25,validation,[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33364,33365,DB00384,DB00999,25,validation,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33365,33366,DB00925,DB00999,66,validation,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33370,33371,DB00800,DB00999,66,validation,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33371,33372,DB00492,DB00999,25,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33373,33374,DB00519,DB00999,25,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33377,33378,DB00790,DB00999,25,validation,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33380,33381,DB00178,DB00999,25,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33388,33389,DB09214,DB00999,25,validation,[H][C@@](C)(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33389,33390,DB01064,DB00999,64,validation,CC(C)NCC(O)C1=CC(O)=C(O)C=C1,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33399,33400,DB00226,DB00999,66,validation,NC(N)=NCC1COC2(CCCCC2)O1,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
33402,33403,DB00654,DB00999,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
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33407,33408,DB01102,DB00999,64,validation,O[C@@H](CNCCCCC1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1
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33773,33774,DB00584,DB01240,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O
33774,33775,DB00876,DB01240,66,validation,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O
33785,33786,DB00678,DB01240,5,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O
33789,33790,DB00881,DB01240,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O
33791,33792,DB00544,DB01240,5,validation,FC1=CNC(=O)NC1=O,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O
33792,33793,DB01101,DB01240,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O
33803,33804,DB00606,DB01240,66,validation,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O
33804,33805,DB09220,DB01240,66,validation,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O
33816,33817,DB00424,DB00436,9,validation,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33817,33818,DB00517,DB00436,9,validation,[Br-].CCCC(CCC)C(=O)O[C@H]1CC2CCC(C1)[N+]2(C)C,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33818,33819,DB01090,DB00436,9,validation,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33823,33824,DB00332,DB00436,9,validation,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33829,33830,DB06702,DB00436,9,validation,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33833,33834,DB01339,DB00436,9,validation,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CCCCC1)[N+]1(C)CCCCC1,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33843,33844,DB00747,DB00436,9,validation,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33846,33847,DB00780,DB00436,66,validation,NNCCC1=CC=CC=C1,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33861,33862,DB01338,DB00436,9,validation,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33866,33867,DB01337,DB00436,9,validation,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33874,33875,DB00794,DB00436,73,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33883,33884,DB00599,DB00436,73,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33893,33894,DB09218,DB00436,12,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33896,33897,DB05676,DB00436,12,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33912,33913,DB08976,DB00436,12,validation,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33917,33918,DB01097,DB00436,12,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33919,33920,DB00469,DB00436,12,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33921,33922,DB00328,DB00436,12,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33924,33925,DB09216,DB00436,12,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33925,33926,DB09215,DB00436,12,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33926,33927,DB00768,DB00436,12,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33934,33935,DB00586,DB00436,12,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33936,33937,DB01014,DB00436,12,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33946,33947,DB09212,DB00436,12,validation,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33950,33951,DB00939,DB00436,12,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33956,33957,DB01175,DB00436,65,validation,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33959,33960,DB08439,DB00436,12,validation,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33967,33968,DB06725,DB00436,12,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33969,33970,DB00223,DB00436,64,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33972,33973,DB00547,DB00436,64,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33978,33979,DB01384,DB00436,64,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33988,33989,DB08905,DB00436,64,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33992,33993,DB04574,DB00436,64,validation,C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33995,33996,DB00873,DB00436,64,validation,[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
33998,33999,DB00240,DB00436,64,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
34000,34001,DB01260,DB00436,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
34002,34003,DB00655,DB00436,64,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
34008,34009,DB00193,DB00436,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
34009,34010,DB00620,DB00436,64,validation,[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
34012,34013,DB00764,DB00436,64,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
34018,34019,DB11921,DB00436,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
34026,34027,DB06700,DB00436,65,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
34028,34029,DB04896,DB00436,65,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
34029,34030,DB00335,DB00436,25,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
34032,34033,DB00285,DB00436,65,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
34039,34040,DB00820,DB00436,46,validation,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
34046,34047,DB00872,DB00436,25,validation,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
34050,34051,DB00477,DB00436,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
34057,34058,DB01466,DB00436,25,validation,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
34060,34061,DB01452,DB00436,25,validation,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
34070,34071,DB00899,DB00436,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
34087,34088,DB11609,DB00436,25,validation,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
34089,34090,DB00497,DB00436,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
34093,34094,DB00214,DB00436,25,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
34104,34105,DB00938,DB00436,64,validation,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
34107,34108,DB09227,DB00436,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
34110,34111,DB00401,DB00436,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
34115,34116,DB06262,DB00436,64,validation,N[C@@H]([C@H](O)C1=CC(O)=C(O)C=C1)C(O)=O,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
34121,34122,DB01158,DB00436,51,validation,CC[N+](C)(C)CC1=CC=CC=C1Br,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
34122,34123,DB00275,DB00436,25,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
34132,34133,DB05271,DB00436,25,validation,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
34135,34136,DB00435,DB00436,25,validation,[N]=O,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
34137,34138,DB00956,DB00436,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
34138,34139,DB08895,DB00436,51,validation,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
34148,34149,DB00397,DB00436,64,validation,C[C@@H](N)[C@@H](O)C1=CC=CC=C1,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
34163,34164,DB00686,DB00770,25,validation,O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O)[C@H](OS(O)(=O)=O)[C@H]2OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]1OS(O)(=O)=O,CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
34165,34166,DB01024,DB00770,12,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
34167,34168,DB00972,DB00770,12,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
34173,34174,DB00814,DB00770,12,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
34180,34181,DB04743,DB00770,12,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
34185,34186,DB00374,DB00770,47,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
34194,34195,DB07615,DB00770,12,validation,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC,CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
34196,34197,DB01097,DB00770,12,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
34202,34203,DB09215,DB00770,12,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
34204,34205,DB00210,DB00770,12,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
34206,34207,DB09084,DB00770,12,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
34218,34219,DB00461,DB00770,12,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
34221,34222,DB01628,DB00770,12,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
34233,34234,DB08984,DB00770,12,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
34234,34235,DB03585,DB00770,12,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
34237,34238,DB00608,DB00770,12,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
34245,34246,DB00203,DB00770,25,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
34249,34250,DB13783,DB00770,12,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
34250,34251,DB09053,DB00770,25,validation,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1,CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
34256,34257,DB00517,DB00232,9,validation,[Br-].CCCC(CCC)C(=O)O[C@H]1CC2CCC(C1)[N+]2(C)C,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34281,34282,DB00780,DB00232,25,validation,NNCCC1=CC=CC=C1,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34282,34283,DB01199,DB00232,9,validation,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34292,34293,DB00986,DB00232,9,validation,[H][C@@]1(CC[N+](C)(C)C1)OC(=O)[C@@](O)(C1CCCC1)C1=CC=CC=C1,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34297,34298,DB01337,DB00232,9,validation,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34301,34302,DB00804,DB00232,9,validation,CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34302,34303,DB00375,DB00232,0,validation,ClCC1CO1.NCCNCCNCCNCCN,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34306,34307,DB00312,DB00232,73,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34307,34308,DB00849,DB00232,73,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34320,34321,DB00812,DB00232,12,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34321,34322,DB09218,DB00232,12,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34332,34333,DB01399,DB00232,12,validation,OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34338,34339,DB06737,DB00232,12,validation,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34341,34342,DB04552,DB00232,12,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34350,34351,DB00945,DB00232,12,validation,CC(=O)OC1=CC=CC=C1C(O)=O,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34355,34356,DB09084,DB00232,12,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34364,34365,DB00712,DB00232,12,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34368,34369,DB01401,DB00232,12,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34373,34374,DB00554,DB00232,12,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34379,34380,DB00244,DB00232,12,validation,NC1=CC(C(O)=O)=C(O)C=C1,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34380,34381,DB01088,DB00232,25,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34386,34387,DB08984,DB00232,12,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34388,34389,DB00337,DB00232,12,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34389,34390,DB00735,DB00232,12,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34390,34391,DB00472,DB00232,65,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34392,34393,DB06725,DB00232,12,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34402,34403,DB01384,DB00232,64,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34405,34406,DB01240,DB00232,25,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34406,34407,DB00215,DB00232,65,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34407,34408,DB01242,DB00232,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34417,34418,DB04574,DB00232,64,validation,C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34421,34422,DB01047,DB00232,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34430,34431,DB00596,DB00232,64,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34433,34434,DB00193,DB00232,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34434,34435,DB00620,DB00232,64,validation,[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34436,34437,DB00288,DB00232,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34440,34441,DB01234,DB00232,64,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34442,34443,DB02187,DB00232,64,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34444,34445,DB01130,DB00232,64,validation,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34445,34446,DB01222,DB00232,64,validation,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34448,34449,DB00180,DB00232,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34453,34454,DB09204,DB00232,25,validation,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34458,34459,DB00195,DB00232,25,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34460,34461,DB00188,DB00232,25,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34467,34468,DB00681,DB00232,25,validation,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34468,34469,DB06204,DB00232,25,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34493,34494,DB00296,DB00232,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34499,34500,DB00454,DB00232,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34504,34505,DB00497,DB00232,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34511,34512,DB09082,DB00232,64,validation,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34517,34518,DB01274,DB00232,64,validation,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34524,34525,DB09232,DB00232,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34530,34531,DB00668,DB00232,64,validation,CNC[C@H](O)C1=CC(O)=C(O)C=C1,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34532,34533,DB04948,DB00232,25,validation,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34535,34536,DB09292,DB00232,25,validation,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34539,34540,DB00755,DB00232,25,validation,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34541,34542,DB01229,DB00232,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34544,34545,DB00925,DB00232,25,validation,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34548,34549,DB00800,DB00232,25,validation,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34552,34553,DB00435,DB00232,25,validation,[N]=O,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34556,34557,DB00816,DB00232,64,validation,CC(C)NCC(O)C1=CC(O)=CC(O)=C1,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34562,34563,DB01407,DB00232,64,validation,CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34565,34566,DB09220,DB00232,66,validation,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
34578,34579,DB00810,DB00774,9,validation,OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1=CC=CC=C1,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34581,34582,DB00670,DB00774,9,validation,CN1CCN(CC(=O)N2C3=CC=CC=C3C(=O)NC3=C2N=CC=C3)CC1,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34586,34587,DB00967,DB00774,9,validation,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34592,34593,DB01036,DB00774,9,validation,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34594,34595,DB00940,DB00774,9,validation,CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34603,34604,DB01199,DB00774,9,validation,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34610,34611,DB00483,DB00774,9,validation,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34615,34616,DB00986,DB00774,9,validation,[H][C@@]1(CC[N+](C)(C)C1)OC(=O)[C@@](O)(C1CCCC1)C1=CC=CC=C1,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34617,34618,DB01338,DB00774,9,validation,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34622,34623,DB01337,DB00774,9,validation,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34624,34625,DB00979,DB00774,9,validation,CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34634,34635,DB01351,DB00774,73,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34641,34642,DB00457,DB00774,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34642,34643,DB00346,DB00774,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34648,34649,DB06736,DB00774,12,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34650,34651,DB00812,DB00774,12,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34652,34653,DB00788,DB00774,12,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34656,34657,DB04951,DB00774,12,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34666,34667,DB00784,DB00774,12,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34667,34668,DB08991,DB00774,12,validation,COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34670,34671,DB08976,DB00774,12,validation,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34673,34674,DB07615,DB00774,12,validation,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34678,34679,DB00328,DB00774,12,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34681,34682,DB09216,DB00774,12,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34683,34684,DB00768,DB00774,12,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34687,34688,DB08797,DB00774,12,validation,NC(=O)C1=CC=CC=C1O,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34692,34693,DB12598,DB00774,12,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34700,34701,DB01628,DB00774,12,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34707,34708,DB00939,DB00774,12,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34721,34722,DB00735,DB00774,12,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34724,34725,DB06725,DB00774,12,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34726,34727,DB00223,DB00774,64,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34727,34728,DB08981,DB00774,12,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34729,34730,DB00547,DB00774,64,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34730,34731,DB00991,DB00774,12,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34731,34732,DB00468,DB00774,66,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34734,34735,DB09095,DB00774,64,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34737,34738,DB00591,DB00774,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34740,34741,DB01013,DB00774,64,validation,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34743,34744,DB08906,DB00774,64,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34752,34753,DB01047,DB00774,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34753,34754,DB00687,DB00774,64,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34763,34764,DB01380,DB00774,64,validation,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34768,34769,DB00764,DB00774,64,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34770,34771,DB00838,DB00774,64,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34772,34773,DB00741,DB00774,64,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34773,34774,DB02187,DB00774,64,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34778,34779,DB08970,DB00774,64,validation,[H][C@@]12CC(=C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@]([H])(O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34783,34784,DB04896,DB00774,65,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34801,34802,DB00188,DB00774,25,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34805,34806,DB00622,DB00774,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34812,34813,DB01189,DB00774,25,validation,FC(F)OC(F)C(F)(F)F,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34816,34817,DB00295,DB00774,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34820,34821,DB00327,DB00774,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34822,34823,DB00708,DB00774,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34839,34840,DB00497,DB00774,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34841,34842,DB00854,DB00774,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34846,34847,DB00691,DB00774,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34851,34852,DB01001,DB00774,64,validation,CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34853,34854,DB01274,DB00774,64,validation,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34854,34855,DB05039,DB00774,64,validation,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34856,34857,DB00436,DB00774,66,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34858,34859,DB00524,DB00774,66,validation,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34875,34876,DB00325,DB00774,66,validation,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34877,34878,DB00631,DB00774,25,validation,[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34894,34895,DB00816,DB00774,64,validation,CC(C)NCC(O)C1=CC(O)=CC(O)=C1,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34897,34898,DB00867,DB00774,64,validation,C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34899,34900,DB00841,DB00774,64,validation,CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34905,34906,DB00226,DB00774,66,validation,NC(N)=NCC1COC2(CCCCC2)O1,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F
34913,34914,DB01600,DB00905,12,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
34916,34917,DB00805,DB00905,66,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
34917,34918,DB00182,DB00905,66,validation,CC(N)CC1=CC=CC=C1,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
34919,34920,DB01247,DB00905,66,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
34920,34921,DB01116,DB00905,66,validation,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
34921,34922,DB09244,DB00905,66,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
34922,34923,DB00780,DB00905,66,validation,NNCCC1=CC=CC=C1,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
34926,34927,DB00657,DB00905,66,validation,CNC1(C)C2CCC(C2)C1(C)C,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
34927,34928,DB00752,DB00905,66,validation,NC1CC1C1=CC=CC=C1,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
34933,34934,DB00457,DB00905,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
34937,34938,DB01024,DB00905,12,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
34939,34940,DB06736,DB00905,12,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
34940,34941,DB06739,DB00905,12,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
34942,34943,DB09218,DB00905,12,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
34943,34944,DB00788,DB00905,12,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
34946,34947,DB00573,DB00905,12,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
34958,34959,DB08991,DB00905,12,validation,COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
34962,34963,DB02709,DB00905,12,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
34969,34970,DB00328,DB00905,12,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
34970,34971,DB00179,DB00905,12,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
34973,34974,DB09215,DB00905,12,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
34974,34975,DB00768,DB00905,12,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
34981,34982,DB00586,DB00905,12,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
34998,34999,DB00244,DB00905,12,validation,NC1=CC(C(O)=O)=C(O)C=C1,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
35001,35002,DB00605,DB00905,12,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
35011,35012,DB08981,DB00905,12,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
35013,35014,DB00991,DB00905,12,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
35017,35018,DB00335,DB00905,66,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
35019,35020,DB00612,DB00905,66,validation,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
35021,35022,DB00521,DB00905,66,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
35024,35025,DB00203,DB00905,46,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
35029,35030,DB00270,DB00905,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
35036,35037,DB00691,DB00905,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
35037,35038,DB00808,DB00905,66,validation,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
35044,35045,DB00401,DB00905,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
35046,35047,DB00217,DB00905,66,validation,CN\C(NCC1=CC=CC=C1)=N/C,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
35058,35059,DB01275,DB00905,66,validation,NNC1=NN=CC2=CC=CC=C12,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
35062,35063,DB00519,DB00905,66,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
35075,35076,DB01119,DB00905,66,validation,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1
35079,35080,DB01600,DB08819,12,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\C(F)(F)COC1=CC=CC=C1
35083,35084,DB00972,DB08819,12,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\C(F)(F)COC1=CC=CC=C1
35086,35087,DB00812,DB08819,12,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\C(F)(F)COC1=CC=CC=C1
35097,35098,DB00963,DB08819,12,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\C(F)(F)COC1=CC=CC=C1
35101,35102,DB00784,DB08819,12,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\C(F)(F)COC1=CC=CC=C1
35102,35103,DB08991,DB08819,12,validation,COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\C(F)(F)COC1=CC=CC=C1
35106,35107,DB02709,DB08819,12,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\C(F)(F)COC1=CC=CC=C1
35110,35111,DB01097,DB08819,12,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\C(F)(F)COC1=CC=CC=C1
35129,35130,DB00465,DB08819,12,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\C(F)(F)COC1=CC=CC=C1
35130,35131,DB00461,DB08819,12,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\C(F)(F)COC1=CC=CC=C1
35131,35132,DB09288,DB08819,12,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\C(F)(F)COC1=CC=CC=C1
35138,35139,DB00936,DB08819,12,validation,OC(=O)C1=CC=CC=C1O,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\C(F)(F)COC1=CC=CC=C1
35139,35140,DB00939,DB08819,12,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\C(F)(F)COC1=CC=CC=C1
35141,35142,DB00244,DB08819,12,validation,NC1=CC(C(O)=O)=C(O)C=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\C(F)(F)COC1=CC=CC=C1
35144,35145,DB08439,DB08819,12,validation,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\C(F)(F)COC1=CC=CC=C1
35149,35150,DB00608,DB08819,12,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\C(F)(F)COC1=CC=CC=C1
35150,35151,DB06725,DB08819,12,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\C(F)(F)COC1=CC=CC=C1
35157,35158,DB00821,DB00929,12,validation,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
35158,35159,DB09275,DB00929,25,validation,[K+].[K+].[K+].[Bi+3].OC(=O)CC(O)(CC([O-])=O)C(O)=O.OC(=O)CC(O)(CC([O-])=O)C(O)=O,CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
35162,35163,DB06724,DB00929,25,validation,[Ca++].[O-]C([O-])=O,CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
35165,35166,DB09281,DB00929,25,validation,[Mg++].[Mg++].[O-][Si](=O)O[Si]([O-])([O-])O[Si]([O-])=O,CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
35170,35171,DB01024,DB00929,12,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
35172,35173,DB06736,DB00929,12,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
35180,35181,DB04951,DB00929,12,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
35192,35193,DB06737,DB00929,12,validation,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1,CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
35202,35203,DB00179,DB00929,12,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
35210,35211,DB01050,DB00929,12,validation,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O,CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
35223,35224,DB01009,DB00929,12,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
35228,35229,DB08880,DB00929,12,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
35229,35230,DB00244,DB00929,12,validation,NC1=CC(C(O)=O)=C(O)C=C1,CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
35231,35232,DB00605,DB00929,12,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
35237,35238,DB00608,DB00929,12,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
35242,35243,DB00991,DB00929,12,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
35243,35244,DB13783,DB00929,12,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
35247,35248,DB11315,DB01021,9,validation,C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35253,35254,DB00732,DB01021,9,validation,[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=CC2=C(C=C1OC)C(CC1=CC(OC)=C(OC)C=C1)[N+](C)(CCC(=O)OCCCCCOC(=O)CC[N+]1(C)CCC3=C(C=C(OC)C(OC)=C3)C1CC1=CC(OC)=C(OC)C=C1)CC2,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35256,35257,DB00805,DB01021,66,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35257,35258,DB00670,DB01021,9,validation,CN1CCN(CC(=O)N2C3=CC=CC=C3C(=O)NC3=C2N=CC=C3)CC1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35263,35264,DB00219,DB01021,9,validation,CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35265,35266,DB01339,DB01021,9,validation,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CCCCC1)[N+]1(C)CCCCC1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35267,35268,DB00387,DB01021,9,validation,OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35277,35278,DB09076,DB01021,9,validation,OC(C1=CC=CC=C1)(C1=CC=CC=C1)C12CC[N+](CCOCC3=CC=CC=C3)(CC1)CC2,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35278,35279,DB00780,DB01021,66,validation,NNCCC1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35280,35281,DB08897,DB01021,9,validation,OC(C(=O)O[C@H]1C[N+]2(CCCOC3=CC=CC=C3)CCC1CC2)(C1=CC=CS1)C1=CC=CS1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35285,35286,DB00908,DB01021,9,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35286,35287,DB00483,DB01021,9,validation,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35287,35288,DB12278,DB01021,9,validation,CCCOC(C(=O)OC1CCN(C)CC1)(C1=CC=CC=C1)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35294,35295,DB00392,DB01021,9,validation,CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35301,35302,DB01626,DB01021,66,validation,CN(CC#C)CC1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35302,35303,DB00245,DB01021,9,validation,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35309,35310,DB00849,DB01021,73,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35317,35318,DB00457,DB01021,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35320,35321,DB00688,DB01021,12,validation,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35322,35323,DB00972,DB01021,12,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35323,35324,DB06736,DB01021,12,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35327,35328,DB00788,DB01021,12,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35329,35330,DB05676,DB01021,12,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35332,35333,DB00749,DB01021,12,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35333,35334,DB01283,DB01021,12,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35334,35335,DB00744,DB01021,12,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35338,35339,DB01435,DB01021,12,validation,CN1N(C(=O)C=C1C)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35349,35350,DB00795,DB01021,12,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35358,35359,DB00768,DB01021,12,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35360,35361,DB00806,DB01021,66,validation,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35365,35366,DB00896,DB01021,64,validation,[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35370,35371,DB00712,DB01021,12,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35380,35381,DB00936,DB01021,12,validation,OC(=O)C1=CC=CC=C1O,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35381,35382,DB06786,DB01021,64,validation,[H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35383,35384,DB06781,DB01021,64,validation,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35385,35386,DB00244,DB01021,12,validation,NC1=CC(C(O)=O)=C(O)C=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35398,35399,DB00472,DB01021,65,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35405,35406,DB00547,DB01021,64,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35408,35409,DB00176,DB01021,65,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35417,35418,DB00324,DB01021,64,validation,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35422,35423,DB13158,DB01021,64,validation,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35427,35428,DB01047,DB01021,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35428,35429,DB00687,DB01021,64,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35431,35432,DB01260,DB01021,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35434,35435,DB01104,DB01021,65,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35435,35436,DB00846,DB01021,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)CC[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35445,35446,DB00838,DB01021,64,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35449,35450,DB11921,DB01021,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35453,35454,DB08970,DB01021,64,validation,[H][C@@]12CC(=C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@]([H])(O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35456,35457,DB08918,DB01021,65,validation,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35458,35459,DB04896,DB01021,65,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35472,35473,DB00820,DB01021,46,validation,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35476,35477,DB00333,DB01021,25,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35479,35480,DB00622,DB01021,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35487,35488,DB00802,DB01021,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35489,35490,DB00318,DB01021,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35492,35493,DB00708,DB01021,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35496,35497,DB01227,DB01021,25,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35501,35502,DB00575,DB01021,66,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35506,35507,DB00647,DB01021,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35511,35512,DB09080,DB01021,64,validation,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35515,35516,DB00983,DB01021,64,validation,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35522,35523,DB00880,DB01021,66,validation,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35528,35529,DB00401,DB01021,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35532,35533,DB00217,DB01021,66,validation,CN\C(NCC1=CC=CC=C1)=N/C,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35536,35537,DB00629,DB01021,66,validation,NC(N)=NN=CC1=C(Cl)C=CC=C1Cl,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35539,35540,DB00966,DB01021,66,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35548,35549,DB00925,DB01021,66,validation,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35553,35554,DB00519,DB01021,66,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35554,35555,DB00692,DB01021,66,validation,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35561,35562,DB01392,DB01021,34,validation,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35563,35564,DB00212,DB01021,66,validation,[H][C@@](CC1=CC=CC=C1)(CS(=O)(=O)C(C)(C)C)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CC1CCCCC1)[C@@]([H])(O)[C@@]([H])(O)C1CC1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35569,35570,DB00397,DB01021,64,validation,C[C@@H](N)[C@@H](O)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35572,35573,DB01366,DB01021,64,validation,CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35573,35574,DB13139,DB01021,64,validation,CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35576,35577,DB00226,DB01021,66,validation,NC(N)=NCC1COC2(CCCCC2)O1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35579,35580,DB00654,DB01021,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35580,35581,DB00905,DB01021,66,validation,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
35587,35588,DB11315,DB00524,9,validation,C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35607,35608,DB00387,DB00524,9,validation,OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35612,35613,DB00782,DB00524,9,validation,CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12)C(C)C,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35616,35617,DB09244,DB00524,66,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35620,35621,DB08897,DB00524,9,validation,OC(C(=O)O[C@H]1C[N+]2(CCCOC3=CC=CC=C3)CCC1CC2)(C1=CC=CS1)C1=CC=CS1,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35630,35631,DB01062,DB00524,9,validation,CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35640,35641,DB00979,DB00524,9,validation,CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35641,35642,DB01626,DB00524,66,validation,CN(CC#C)CC1=CC=CC=C1,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35644,35645,DB00375,DB00524,0,validation,ClCC1CO1.NCCNCCNCCNCCN,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35645,35646,DB01154,DB00524,73,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35653,35654,DB00474,DB00524,73,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35655,35656,DB00599,DB00524,73,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35657,35658,DB00706,DB00524,25,validation,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35661,35662,DB00688,DB00524,12,validation,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35670,35671,DB05676,DB00524,12,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35673,35674,DB00749,DB00524,12,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35693,35694,DB00469,DB00524,12,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35696,35697,DB00179,DB00524,12,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35698,35699,DB09216,DB00524,12,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35703,35704,DB09084,DB00524,12,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35708,35709,DB00586,DB00524,12,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35710,35711,DB01014,DB00524,12,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35719,35720,DB01009,DB00524,12,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35720,35721,DB09212,DB00524,12,validation,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35723,35724,DB06786,DB00524,64,validation,[H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35726,35727,DB08880,DB00524,12,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35733,35734,DB08439,DB00524,12,validation,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35748,35749,DB00468,DB00524,66,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35761,35762,DB08906,DB00524,64,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35770,35771,DB01047,DB00524,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35773,35774,DB00394,DB00524,64,validation,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35782,35783,DB00193,DB00524,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35784,35785,DB01708,DB00524,64,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@]([H])(O)CC[C@]12C,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35786,35787,DB00764,DB00524,64,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35788,35789,DB00838,DB00524,64,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35793,35794,DB01130,DB00524,64,validation,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35798,35799,DB01408,DB00524,64,validation,CN(C)C(=O)OC1=CC(=CC(OC(=O)N(C)C)=C1)C(O)CNC(C)(C)C,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35806,35807,DB00285,DB00524,65,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35813,35814,DB00203,DB00524,46,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35816,35817,DB06237,DB00524,46,validation,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35817,35818,DB06267,DB00524,46,validation,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35819,35820,DB00188,DB00524,25,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35840,35841,DB09286,DB00524,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35843,35844,DB00708,DB00524,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35851,35852,DB01192,DB00524,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35854,35855,DB00898,DB00524,73,validation,CCO,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35855,35856,DB00818,DB00524,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35861,35862,DB00323,DB00524,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35863,35864,DB00647,DB00524,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35865,35866,DB01081,DB00524,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35866,35867,DB00854,DB00524,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35884,35885,DB00393,DB00524,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35891,35892,DB06262,DB00524,64,validation,N[C@@H]([C@H](O)C1=CC(O)=C(O)C=C1)C(O)=O,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35895,35896,DB01282,DB00524,25,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35900,35901,DB00755,DB00524,25,validation,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35917,35918,DB00212,DB00524,66,validation,[H][C@@](CC1=CC=CC=C1)(CS(=O)(=O)C(C)(C)C)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CC1CCCCC1)[C@@]([H])(O)[C@@]([H])(O)C1CC1,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35923,35924,DB00397,DB00524,64,validation,C[C@@H](N)[C@@H](O)C1=CC=CC=C1,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35924,35925,DB00841,DB00524,64,validation,CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35927,35928,DB13139,DB00524,64,validation,CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35935,35936,DB01102,DB00524,64,validation,O[C@@H](CNCCCCC1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
35942,35943,DB01168,DB00808,66,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
35949,35950,DB00496,DB00808,9,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
35957,35958,DB01247,DB00808,66,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
35964,35965,DB01116,DB00808,9,validation,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
35997,35998,DB01154,DB00808,73,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36001,36002,DB01174,DB00808,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36009,36010,DB00559,DB00808,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36011,36012,DB09280,DB00808,6,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36012,36013,DB01355,DB00808,73,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36015,36016,DB00705,DB00808,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36019,36020,DB00457,DB00808,25,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36022,36023,DB01118,DB00808,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36023,36024,DB00688,DB00808,12,validation,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36030,36031,DB00788,DB00808,12,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36036,36037,DB01283,DB00808,12,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36043,36044,DB00870,DB00808,12,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36050,36051,DB08976,DB00808,12,validation,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36056,36057,DB06802,DB00808,12,validation,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36064,36065,DB00768,DB00808,12,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36066,36067,DB00806,DB00808,66,validation,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36067,36068,DB09084,DB00808,12,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36072,36073,DB00896,DB00808,64,validation,[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36074,36075,DB12598,DB00808,12,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36079,36080,DB00461,DB00808,12,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36083,36084,DB00208,DB00808,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36085,36086,DB01009,DB00808,12,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36086,36087,DB09212,DB00808,12,validation,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36097,36098,DB00343,DB00808,25,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36103,36104,DB00735,DB00808,12,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36133,36134,DB01047,DB00808,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36139,36140,DB00655,DB00808,64,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36145,36146,DB00193,DB00808,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36156,36157,DB01130,DB00808,64,validation,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36163,36164,DB01408,DB00808,64,validation,CN(C)C(=O)OC1=CC(=CC(OC(=O)N(C)C)=C1)C(O)CNC(C)(C)C,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36165,36166,DB06700,DB00808,65,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36166,36167,DB04896,DB00808,65,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36170,36171,DB00264,DB00808,25,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36175,36176,DB00373,DB00808,25,validation,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36176,36177,DB00521,DB00808,25,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36179,36180,DB01263,DB00808,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36180,36181,DB00862,DB00808,46,validation,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36183,36184,DB00484,DB00808,46,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36191,36192,DB00582,DB00808,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36198,36199,DB01211,DB00808,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36200,36201,DB00289,DB00808,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36207,36208,DB09054,DB00808,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36208,36209,DB01072,DB00808,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36211,36212,DB00268,DB00808,25,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36219,36220,DB00320,DB00808,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36220,36221,DB00381,DB00808,25,validation,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36221,36222,DB00681,DB00808,25,validation,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36223,36224,DB00611,DB00808,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36228,36229,DB01209,DB00808,25,validation,[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36232,36233,DB01551,DB00808,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36234,36235,DB09286,DB00808,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36239,36240,DB00899,DB00808,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36242,36243,DB01227,DB00808,25,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36245,36246,DB00297,DB00808,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36248,36249,DB00818,DB00808,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36249,36250,DB00813,DB00808,25,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36251,36252,DB01433,DB00808,25,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36252,36253,DB00844,DB00808,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36266,36267,DB01200,DB00808,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36290,36291,DB00449,DB00808,64,validation,CNCC(O)C1=CC(OC(=O)C(C)(C)C)=C(OC(=O)C(C)(C)C)C=C1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36296,36297,DB13783,DB00808,12,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36300,36301,DB00727,DB00808,25,validation,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36306,36307,DB00722,DB00808,25,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36312,36313,DB00384,DB00808,25,validation,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36317,36318,DB09279,DB00808,25,validation,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36322,36323,DB00413,DB00808,25,validation,CCCN[C@H]1CCC2=C(C1)SC(N)=N2,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36334,36335,DB00422,DB00808,34,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36335,36336,DB06290,DB00808,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36355,36356,DB09282,DB00808,66,validation,CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
36363,36364,DB01600,DB00310,12,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36364,36365,DB00821,DB00310,12,validation,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36374,36375,DB00805,DB00310,66,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36375,36376,DB00670,DB00310,9,validation,CN1CCN(CC(=O)N2C3=CC=CC=C3C(=O)NC3=C2N=CC=C3)CC1,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36378,36379,DB00182,DB00310,66,validation,CC(N)CC1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36380,36381,DB00967,DB00310,9,validation,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
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36425,36426,DB01174,DB00310,73,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36428,36429,DB01351,DB00310,73,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36429,36430,DB00418,DB00310,73,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36431,36432,DB00474,DB00310,73,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36438,36439,DB01024,DB00310,12,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36439,36440,DB00972,DB00310,12,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36441,36442,DB06739,DB00310,12,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36442,36443,DB00812,DB00310,12,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36444,36445,DB00788,DB00310,12,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36446,36447,DB05676,DB00310,12,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36458,36459,DB08991,DB00310,12,validation,COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36461,36462,DB08976,DB00310,12,validation,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36466,36467,DB01097,DB00310,12,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36477,36478,DB00806,DB00310,66,validation,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36484,36485,DB12598,DB00310,12,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36488,36489,DB00465,DB00310,12,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36501,36502,DB08880,DB00310,12,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36502,36503,DB00244,DB00310,12,validation,NC1=CC(C(O)=O)=C(O)C=C1,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36508,36509,DB00959,DB00310,64,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36511,36512,DB00337,DB00310,12,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36514,36515,DB00608,DB00310,12,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36516,36517,DB00500,DB00310,12,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36534,36535,DB00324,DB00310,64,validation,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36536,36537,DB08905,DB00310,64,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36537,36538,DB00663,DB00310,64,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36546,36547,DB00240,DB00310,64,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36550,36551,DB00655,DB00310,64,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36553,36554,DB00596,DB00310,64,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36559,36560,DB00288,DB00310,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36560,36561,DB00764,DB00310,64,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36570,36571,DB08970,DB00310,64,validation,[H][C@@]12CC(=C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@]([H])(O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36573,36574,DB08918,DB00310,65,validation,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36574,36575,DB06700,DB00310,65,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36585,36586,DB00484,DB00310,46,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36594,36595,DB00363,DB00310,25,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36596,36597,DB00681,DB00310,25,validation,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36600,36601,DB01189,DB00310,25,validation,FC(F)OC(F)C(F)(F)F,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36604,36605,DB01452,DB00310,25,validation,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36609,36610,DB09286,DB00310,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36620,36621,DB01192,DB00310,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36630,36631,DB00323,DB00310,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36634,36635,DB01081,DB00310,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36636,36637,DB01159,DB00310,25,validation,FC(F)(F)C(Cl)Br,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36643,36644,DB00871,DB00310,64,validation,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36644,36645,DB01001,DB00310,64,validation,CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36645,36646,DB00714,DB00310,25,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36650,36651,DB09227,DB00310,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36655,36656,DB00668,DB00310,64,validation,CNC[C@H](O)C1=CC(O)=C(O)C=C1,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36657,36658,DB09242,DB00310,66,validation,COC1=NC(C)=NC(Cl)=C1NC1=NCCN1,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36658,36659,DB13783,DB00310,12,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36660,36661,DB01282,DB00310,25,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36662,36663,DB00275,DB00310,25,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36664,36665,DB00755,DB00310,25,validation,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36679,36680,DB00816,DB00310,64,validation,CC(C)NCC(O)C1=CC(O)=CC(O)=C1,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36680,36681,DB09214,DB00310,25,validation,[H][C@@](C)(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36688,36689,DB09220,DB00310,66,validation,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
36697,36698,DB00821,DB08964,12,validation,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,CCCCC(C)(C)[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC\C=C\C(=O)OC
36698,36699,DB00688,DB08964,12,validation,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C,CCCCC(C)(C)[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC\C=C\C(=O)OC
36708,36709,DB00573,DB08964,12,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,CCCCC(C)(C)[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC\C=C\C(=O)OC
36710,36711,DB00749,DB08964,12,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,CCCCC(C)(C)[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC\C=C\C(=O)OC
36720,36721,DB01250,DB08964,12,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O,CCCCC(C)(C)[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC\C=C\C(=O)OC
36727,36728,DB01097,DB08964,12,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CCCCC(C)(C)[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC\C=C\C(=O)OC
36741,36742,DB00586,DB08964,12,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CCCCC(C)(C)[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC\C=C\C(=O)OC
36743,36744,DB01014,DB08964,12,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,CCCCC(C)(C)[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC\C=C\C(=O)OC
36744,36745,DB06196,DB08964,12,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,CCCCC(C)(C)[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC\C=C\C(=O)OC
36749,36750,DB01401,DB08964,12,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,CCCCC(C)(C)[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC\C=C\C(=O)OC
36751,36752,DB01397,DB08964,12,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,CCCCC(C)(C)[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC\C=C\C(=O)OC
36752,36753,DB01009,DB08964,12,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,CCCCC(C)(C)[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC\C=C\C(=O)OC
36755,36756,DB00936,DB08964,12,validation,OC(=O)C1=CC=CC=C1O,CCCCC(C)(C)[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC\C=C\C(=O)OC
36756,36757,DB00939,DB08964,12,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,CCCCC(C)(C)[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC\C=C\C(=O)OC
36757,36758,DB08880,DB08964,12,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CCCCC(C)(C)[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC\C=C\C(=O)OC
36778,36779,DB00312,DB01088,66,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O
36782,36783,DB00474,DB01088,66,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O
36785,36786,DB00686,DB01088,25,validation,O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O)[C@H](OS(O)(=O)=O)[C@H]2OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]1OS(O)(=O)=O,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O
36792,36793,DB00812,DB01088,12,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O
36793,36794,DB09218,DB01088,12,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O
36803,36804,DB01399,DB01088,12,validation,OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O
36804,36805,DB01435,DB01088,12,validation,CN1N(C(=O)C=C1C)C1=CC=CC=C1,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O
36805,36806,DB00870,DB01088,12,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O
36806,36807,DB00374,DB01088,47,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O
36807,36808,DB00784,DB01088,12,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O
36812,36813,DB08976,DB01088,12,validation,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O
36814,36815,DB00795,DB01088,12,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O
36825,36826,DB09084,DB01088,12,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O
36827,36828,DB08797,DB01088,12,validation,NC(=O)C1=CC=CC=C1O,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O
36835,36836,DB00465,DB01088,12,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O
36839,36840,DB01628,DB01088,12,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O
36843,36844,DB00554,DB01088,12,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O
36849,36850,DB08984,DB01088,12,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O
36852,36853,DB00735,DB01088,12,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O
36857,36858,DB00163,DB01088,47,validation,CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O
36858,36859,DB00991,DB01088,12,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O
36861,36862,DB09204,DB01088,25,validation,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O
36879,36880,DB01143,DB01088,25,validation,NCCCNCCSP(O)(O)=O,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O
36889,36890,DB06736,DB00429,12,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,OCC([NH3+])(CO)CO.CCCCC[C@@](O)(C)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)[O-]
36896,36897,DB00573,DB00429,12,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,OCC([NH3+])(CO)CO.CCCCC[C@@](O)(C)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)[O-]
36900,36901,DB00744,DB00429,12,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,OCC([NH3+])(CO)CO.CCCCC[C@@](O)(C)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)[O-]
36908,36909,DB01250,DB00429,12,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O,OCC([NH3+])(CO)CO.CCCCC[C@@](O)(C)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)[O-]
36911,36912,DB02709,DB00429,12,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,OCC([NH3+])(CO)CO.CCCCC[C@@](O)(C)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)[O-]
36915,36916,DB01097,DB00429,12,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,OCC([NH3+])(CO)CO.CCCCC[C@@](O)(C)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)[O-]
36918,36919,DB00328,DB00429,12,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,OCC([NH3+])(CO)CO.CCCCC[C@@](O)(C)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)[O-]
36920,36921,DB00945,DB00429,12,validation,CC(=O)OC1=CC=CC=C1C(O)=O,OCC([NH3+])(CO)CO.CCCCC[C@@](O)(C)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)[O-]
36924,36925,DB00210,DB00429,12,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,OCC([NH3+])(CO)CO.CCCCC[C@@](O)(C)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)[O-]
36925,36926,DB09084,DB00429,12,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,OCC([NH3+])(CO)CO.CCCCC[C@@](O)(C)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)[O-]
36928,36929,DB13167,DB00429,12,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,OCC([NH3+])(CO)CO.CCCCC[C@@](O)(C)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)[O-]
36941,36942,DB09212,DB00429,12,validation,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1,OCC([NH3+])(CO)CO.CCCCC[C@@](O)(C)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)[O-]
36942,36943,DB00554,DB00429,12,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,OCC([NH3+])(CO)CO.CCCCC[C@@](O)(C)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)[O-]
36949,36950,DB08439,DB00429,12,validation,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1,OCC([NH3+])(CO)CO.CCCCC[C@@](O)(C)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)[O-]
36950,36951,DB08984,DB00429,12,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,OCC([NH3+])(CO)CO.CCCCC[C@@](O)(C)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)[O-]
36957,36958,DB08981,DB00429,12,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,OCC([NH3+])(CO)CO.CCCCC[C@@](O)(C)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)[O-]
36958,36959,DB00861,DB00429,12,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,OCC([NH3+])(CO)CO.CCCCC[C@@](O)(C)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)[O-]
36959,36960,DB00991,DB00429,12,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,OCC([NH3+])(CO)CO.CCCCC[C@@](O)(C)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)[O-]
36962,36963,DB00821,DB00654,12,validation,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
36963,36964,DB01168,DB00654,66,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
36965,36966,DB00182,DB00654,66,validation,CC(N)CC1=CC=CC=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
36967,36968,DB01247,DB00654,66,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
36968,36969,DB01116,DB00654,66,validation,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
36975,36976,DB00752,DB00654,66,validation,NC1CC1C1=CC=CC=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
36977,36978,DB09245,DB00654,66,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
36981,36982,DB00457,DB00654,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
36985,36986,DB01024,DB00654,12,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
36990,36991,DB09218,DB00654,12,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
36994,36995,DB00573,DB00654,12,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
36995,36996,DB04951,DB00654,12,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37003,37004,DB00870,DB00654,12,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37004,37005,DB00374,DB00654,66,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37008,37009,DB06737,DB00654,12,validation,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37010,37011,DB02709,DB00654,12,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37012,37013,DB07615,DB00654,12,validation,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37018,37019,DB00179,DB00654,12,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37019,37020,DB00945,DB00654,12,validation,CC(=O)OC1=CC=CC=C1C(O)=O,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37021,37022,DB09215,DB00654,12,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37023,37024,DB00210,DB00654,12,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37032,37033,DB06196,DB00654,12,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37036,37037,DB09288,DB00654,12,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37041,37042,DB09212,DB00654,12,validation,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37042,37043,DB00554,DB00654,12,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37043,37044,DB00936,DB00654,12,validation,OC(=O)C1=CC=CC=C1O,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37044,37045,DB00939,DB00654,12,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37048,37049,DB00482,DB00654,12,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37052,37053,DB08984,DB00654,12,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37053,37054,DB03585,DB00654,12,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37057,37058,DB06725,DB00654,12,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37071,37072,DB00203,DB00654,46,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37074,37075,DB06237,DB00654,46,validation,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37079,37080,DB00206,DB00654,66,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37080,37081,DB01018,DB00654,66,validation,NC(=N)NC(=O)CC1=C(Cl)C=CC=C1Cl,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37081,37082,DB00575,DB00654,66,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37082,37083,DB00214,DB00654,66,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37089,37090,DB00217,DB00654,66,validation,CN\C(NCC1=CC=CC=C1)=N/C,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37091,37092,DB00629,DB00654,66,validation,NC(N)=NN=CC1=C(Cl)C=CC=C1Cl,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37092,37093,DB13783,DB00654,12,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37094,37095,DB00325,DB00654,66,validation,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37095,37096,DB00350,DB00654,66,validation,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37096,37097,DB00584,DB00654,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37097,37098,DB00177,DB00654,66,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37098,37099,DB01275,DB00654,66,validation,NNC1=NN=CC2=CC=CC=C12,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37099,37100,DB00492,DB00654,66,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37101,37102,DB00178,DB00654,66,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37104,37105,DB00422,DB00654,34,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
37117,37118,DB01090,DB00880,9,validation,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37128,37129,DB06702,DB00880,9,validation,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37135,37136,DB01036,DB00880,9,validation,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37142,37143,DB00747,DB00880,9,validation,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37156,37157,DB00752,DB00880,66,validation,NC1CC1C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37160,37161,DB01338,DB00880,9,validation,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37167,37168,DB00979,DB00880,9,validation,CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37168,37169,DB01626,DB00880,66,validation,CN(CC#C)CC1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37170,37171,DB00804,DB00880,9,validation,CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37172,37173,DB01154,DB00880,73,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37176,37177,DB00849,DB00880,73,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37182,37183,DB00599,DB00880,73,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37186,37187,DB00457,DB00880,25,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37192,37193,DB00972,DB00880,12,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37197,37198,DB00788,DB00880,12,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37198,37199,DB00814,DB00880,12,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37200,37201,DB00573,DB00880,12,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37202,37203,DB00749,DB00880,12,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37210,37211,DB00374,DB00880,66,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37217,37218,DB04552,DB00880,12,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37228,37229,DB09215,DB00880,12,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37233,37234,DB00661,DB00880,25,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37241,37242,DB06196,DB00880,12,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37242,37243,DB00712,DB00880,12,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37248,37249,DB01397,DB00880,12,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37260,37261,DB01175,DB00880,65,validation,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37270,37271,DB00608,DB00880,12,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37271,37272,DB06725,DB00880,12,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37272,37273,DB00500,DB00880,12,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37278,37279,DB00468,DB00880,66,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37283,37284,DB00443,DB00880,64,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37292,37293,DB08905,DB00880,64,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37294,37295,DB00860,DB00880,64,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37300,37301,DB01047,DB00880,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37314,37315,DB01708,DB00880,64,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@]([H])(O)CC[C@]12C,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37317,37318,DB00635,DB00880,64,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37321,37322,DB02187,DB00880,64,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37322,37323,DB11921,DB00880,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37325,37326,DB08971,DB00880,64,validation,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37327,37328,DB00180,DB00880,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37328,37329,DB00695,DB00880,25,validation,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37332,37333,DB04896,DB00880,65,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37339,37340,DB00285,DB00880,65,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37341,37342,DB00612,DB00880,25,validation,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37345,37346,DB00195,DB00880,25,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37348,37349,DB00820,DB00880,46,validation,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37351,37352,DB06267,DB00880,46,validation,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37352,37353,DB00333,DB00880,25,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37353,37354,DB00188,DB00880,25,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37360,37361,DB00477,DB00880,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37374,37375,DB00318,DB00880,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37376,37377,DB00327,DB00880,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37381,37382,DB00652,DB00880,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37386,37387,DB01192,DB00880,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37387,37388,DB00297,DB00880,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37391,37392,DB00813,DB00880,25,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37392,37393,DB00575,DB00880,25,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37393,37394,DB01433,DB00880,25,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37396,37397,DB01002,DB00880,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37397,37398,DB00323,DB00880,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37398,37399,DB11609,DB00880,25,validation,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37416,37417,DB00714,DB00880,25,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37426,37427,DB00393,DB00880,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37435,37436,DB09242,DB00880,66,validation,COC1=NC(C)=NC(Cl)=C1NC1=NCCN1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37436,37437,DB00629,DB00880,66,validation,NC(N)=NN=CC1=C(Cl)C=CC=C1Cl,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37438,37439,DB09292,DB00880,25,validation,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37441,37442,DB00727,DB00880,25,validation,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37450,37451,DB00584,DB00880,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37453,37454,DB01229,DB00880,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37454,37455,DB00384,DB00880,25,validation,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37457,37458,DB00700,DB00880,25,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37463,37464,DB00519,DB00880,25,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37465,37466,DB00692,DB00880,66,validation,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37469,37470,DB00703,DB00880,25,validation,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37473,37474,DB01392,DB00880,34,validation,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37477,37478,DB00816,DB00880,64,validation,CC(C)NCC(O)C1=CC(O)=CC(O)=C1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37480,37481,DB00867,DB00880,64,validation,C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
37497,37498,DB01600,DB01324,12,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37508,37509,DB00805,DB01324,66,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37536,37537,DB00614,DB01324,66,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37541,37542,DB00752,DB01324,66,validation,NC1CC1C1=CC=CC=C1,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37548,37549,DB09245,DB01324,66,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37549,37550,DB01173,DB01324,9,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37558,37559,DB00794,DB01324,73,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37568,37569,DB00590,DB01324,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37573,37574,DB00688,DB01324,12,validation,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37579,37580,DB09218,DB01324,12,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37580,37581,DB00788,DB01324,12,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37586,37587,DB01283,DB01324,12,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37587,37588,DB00744,DB01324,12,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37592,37593,DB00870,DB01324,12,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37596,37597,DB01250,DB01324,12,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37601,37602,DB07615,DB01324,12,validation,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37603,37604,DB01097,DB01324,12,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37609,37610,DB09216,DB01324,12,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37618,37619,DB00896,DB01324,64,validation,[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37622,37623,DB06196,DB01324,12,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37624,37625,DB00465,DB01324,12,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37632,37633,DB00554,DB01324,12,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37640,37641,DB00482,DB01324,12,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37641,37642,DB01175,DB01324,65,validation,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37642,37643,DB00605,DB01324,12,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37644,37645,DB08439,DB01324,12,validation,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37645,37646,DB00959,DB01324,64,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37646,37647,DB08984,DB01324,12,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37654,37655,DB00500,DB01324,12,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37655,37656,DB00223,DB01324,64,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37665,37666,DB00443,DB01324,64,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37669,37670,DB01013,DB01324,64,validation,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37670,37671,DB00588,DB01324,64,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37681,37682,DB01047,DB01324,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37684,37685,DB00394,DB01324,64,validation,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37686,37687,DB01410,DB01324,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37687,37688,DB00655,DB01324,64,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37700,37701,DB01234,DB01324,64,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37703,37704,DB11921,DB01324,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37708,37709,DB00180,DB01324,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37709,37710,DB01408,DB01324,64,validation,CN(C)C(=O)OC1=CC(=CC(OC(=O)N(C)C)=C1)C(O)CNC(C)(C)C,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37710,37711,DB08918,DB01324,65,validation,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37723,37724,DB00373,DB01324,66,validation,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37725,37726,DB00195,DB01324,66,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37735,37736,DB00921,DB01324,25,validation,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37736,37737,DB00622,DB01324,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37748,37749,DB00206,DB01324,66,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37754,37755,DB01018,DB01324,66,validation,NC(=N)NC(=O)CC1=C(Cl)C=CC=C1Cl,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37756,37757,DB00898,DB01324,73,validation,CCO,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37759,37760,DB01433,DB01324,25,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37763,37764,DB00647,DB01324,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37766,37767,DB00854,DB01324,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37771,37772,DB00808,DB01324,66,validation,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37778,37779,DB00999,DB01324,66,validation,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37788,37789,DB00401,DB01324,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37790,37791,DB01023,DB01324,66,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37794,37795,DB00668,DB01324,64,validation,CNC[C@H](O)C1=CC(O)=C(O)C=C1,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37797,37798,DB00629,DB01324,66,validation,NC(N)=NN=CC1=C(Cl)C=CC=C1Cl,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37804,37805,DB00325,DB01324,66,validation,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37809,37810,DB00177,DB01324,66,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37811,37812,DB01275,DB01324,66,validation,NNC1=NN=CC2=CC=CC=C12,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37821,37822,DB00178,DB01324,66,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37822,37823,DB00542,DB01324,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37825,37826,DB01392,DB01324,34,validation,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37830,37831,DB09214,DB01324,25,validation,[H][C@@](C)(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37836,37837,DB01366,DB01324,64,validation,CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37840,37841,DB00226,DB01324,66,validation,NC(N)=NCC1COC2(CCCCC2)O1,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37846,37847,DB00287,DB01324,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37847,37848,DB01291,DB01324,64,validation,CC(C)(C)NCC(O)C1=NC(CO)=C(O)C=C1,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
37852,37853,DB11315,DB01325,9,validation,C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
37859,37860,DB00332,DB01325,9,validation,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
37860,37861,DB00670,DB01325,9,validation,CN1CCN(CC(=O)N2C3=CC=CC=C3C(=O)NC3=C2N=CC=C3)CC1,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
37869,37870,DB00572,DB01325,9,validation,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
37871,37872,DB09300,DB01325,9,validation,CCCC[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
37881,37882,DB00483,DB01325,9,validation,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
37900,37901,DB00312,DB01325,73,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
37902,37903,DB01351,DB01325,73,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
37905,37906,DB01355,DB01325,73,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
37907,37908,DB00688,DB01325,12,validation,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
37908,37909,DB01024,DB01325,12,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
37918,37919,DB04951,DB01325,12,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
37933,37934,DB04552,DB01325,12,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
37940,37941,DB00179,DB01325,12,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
37947,37948,DB08797,DB01325,12,validation,NC(=O)C1=CC=CC=C1O,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
37949,37950,DB13167,DB01325,12,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
37950,37951,DB00896,DB01325,64,validation,[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
37951,37952,DB00586,DB01325,12,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
37952,37953,DB12598,DB01325,12,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
37959,37960,DB01401,DB01325,12,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
37960,37961,DB01628,DB01325,12,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
37962,37963,DB01009,DB01325,12,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
37977,37978,DB03585,DB01325,12,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
37987,37988,DB00861,DB01325,12,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
37992,37993,DB09095,DB01325,64,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
38000,38001,DB08906,DB01325,64,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
38001,38002,DB08905,DB01325,64,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
38003,38004,DB00860,DB01325,64,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
38004,38005,DB13158,DB01325,64,validation,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
38017,38018,DB00846,DB01325,64,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)CC[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
38026,38027,DB00635,DB01325,64,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
38030,38031,DB02187,DB01325,64,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
38040,38041,DB04896,DB01325,65,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
38045,38046,DB06204,DB01325,25,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
38050,38051,DB00295,DB01325,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
38057,38058,DB00899,DB01325,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
38062,38063,DB00813,DB01325,25,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
38063,38064,DB01433,DB01325,25,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
38066,38067,DB11609,DB01325,25,validation,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
38071,38072,DB09080,DB01325,64,validation,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
38077,38078,DB05039,DB01325,64,validation,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
38091,38092,DB00841,DB01325,64,validation,CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
38100,38101,DB00415,DB01082,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O
38102,38103,DB00688,DB01082,14,validation,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O
38104,38105,DB00972,DB01082,14,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O
38111,38112,DB05676,DB01082,14,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O
38112,38113,DB00573,DB01082,14,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O
38113,38114,DB04951,DB01082,14,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O
38114,38115,DB00948,DB01082,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)C1=CC=CC=C1)C(O)=O,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O
38115,38116,DB00749,DB01082,14,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O
38121,38122,DB01435,DB01082,14,validation,CN1N(C(=O)C=C1C)C1=CC=CC=C1,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O
38124,38125,DB08991,DB01082,14,validation,COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O
38131,38132,DB07615,DB01082,14,validation,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O
38134,38135,DB06802,DB01082,14,validation,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O
38136,38137,DB00328,DB01082,14,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O
38139,38140,DB09216,DB01082,14,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O
38143,38144,DB08795,DB01082,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=[N+]=[N-])C1=CC=CC=C1)C(O)=O,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O
38149,38150,DB00417,DB01082,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COC1=CC=CC=C1)C(O)=O,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O
38165,38166,DB00554,DB01082,14,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O
38176,38177,DB00337,DB01082,14,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O
38185,38186,DB00991,DB01082,14,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O
38186,38187,DB01605,DB01082,8,validation,[H]C(=N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S[C@]12[H])N1CCCCCC1,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O
38188,38189,DB01607,DB01082,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](C(O)=O)C1=CSC=C1)C(O)=O,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O
38194,38195,DB01061,DB01082,8,validation,[H][C@](NC(=O)N1CCNC1=O)(C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])C1=CC=CC=C1,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O
38200,38201,DB00903,DB01082,25,validation,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O
38209,38210,DB00300,DB01082,9,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O
38211,38212,DB00821,DB00479,14,validation,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
38215,38216,DB01024,DB00479,14,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
38220,38221,DB09218,DB00479,14,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
38236,38237,DB08991,DB00479,14,validation,COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
38245,38246,DB01097,DB00479,14,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
38248,38249,DB00328,DB00479,14,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
38263,38264,DB01060,DB00479,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
38264,38265,DB01014,DB00479,14,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
38266,38267,DB00712,DB00479,14,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
38271,38272,DB01628,DB00479,14,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
38272,38273,DB09324,DB00479,8,validation,[H][C@@]12CC(=O)N1[C@@]([H])(C(O)=O)C(C)(C)S2(=O)=O,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
38277,38278,DB00554,DB00479,14,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
38278,38279,DB00713,DB00479,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=CC=CC=C1)C(O)=O,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
38285,38286,DB08439,DB00479,14,validation,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
38293,38294,DB00500,DB00479,14,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
38298,38299,DB01605,DB00479,8,validation,[H]C(=N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S[C@]12[H])N1CCCCCC1,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
38304,38305,DB09323,DB00479,8,validation,[H][N+]([H])(CC[N+]([H])([H])CC1=CC=CC=C1)CC1=CC=CC=C1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C([O-])=O,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
38306,38307,DB01061,DB00479,8,validation,[H][C@](NC(=O)N1CCNC1=O)(C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])C1=CC=CC=C1,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
38307,38308,DB00695,DB00479,25,validation,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
38309,38310,DB01147,DB00479,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=CC=CC=C1Cl)C(O)=O,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
38311,38312,DB00681,DB00479,20,validation,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
38320,38321,DB00515,DB00479,20,validation,N[Pt](N)(Cl)Cl,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
38321,38322,DB00300,DB00479,9,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
38322,38323,DB01600,DB00684,14,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38324,38325,DB00415,DB00684,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38328,38329,DB00972,DB00684,14,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38329,38330,DB06736,DB00684,14,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38330,38331,DB06739,DB00684,14,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38332,38333,DB09218,DB00684,14,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38333,38334,DB00788,DB00684,14,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38337,38338,DB04951,DB00684,14,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38342,38343,DB04743,DB00684,14,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38349,38350,DB00578,DB00684,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(O)=O)C1=CC=CC=C1)C(O)=O,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38352,38353,DB08976,DB00684,14,validation,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38354,38355,DB04552,DB00684,14,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38363,38364,DB09216,DB00684,14,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38365,38366,DB00768,DB00684,14,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38368,38369,DB09084,DB00684,14,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38376,38377,DB01014,DB00684,14,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38379,38380,DB00465,DB00684,14,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38383,38384,DB01628,DB00684,14,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38384,38385,DB09324,DB00684,8,validation,[H][C@@]12CC(=O)N1[C@@]([H])(C(O)=O)C(C)(C)S2(=O)=O,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38386,38387,DB01009,DB00684,14,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38394,38395,DB00244,DB00684,14,validation,NC1=CC(C(O)=O)=C(O)C=C1,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38396,38397,DB00605,DB00684,14,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38401,38402,DB00735,DB00684,14,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38402,38403,DB00608,DB00684,14,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38404,38405,DB06725,DB00684,14,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38407,38408,DB08981,DB00684,14,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38408,38409,DB00861,DB00684,14,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38412,38413,DB01607,DB00684,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](C(O)=O)C1=CSC=C1)C(O)=O,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38413,38414,DB01603,DB00684,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OC)C=CC=C1OC)C(O)=O,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38417,38418,DB01053,DB00684,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38419,38420,DB00695,DB00684,25,validation,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38421,38422,DB01147,DB00684,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=CC=CC=C1Cl)C(O)=O,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38426,38427,DB00887,DB00684,25,validation,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
38436,38437,DB00415,DB06810,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O,CO[C@@H]([C@@H]1CC2=CC3=CC(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)=C(C)C(O)=C3C(O)=C2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)[C@@H](C)O
38444,38445,DB09218,DB06810,14,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,CO[C@@H]([C@@H]1CC2=CC3=CC(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)=C(C)C(O)=C3C(O)=C2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)[C@@H](C)O
38449,38450,DB04951,DB06810,14,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,CO[C@@H]([C@@H]1CC2=CC3=CC(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)=C(C)C(O)=C3C(O)=C2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)[C@@H](C)O
38453,38454,DB00744,DB06810,14,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,CO[C@@H]([C@@H]1CC2=CC3=CC(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)=C(C)C(O)=C3C(O)=C2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)[C@@H](C)O
38454,38455,DB04743,DB06810,14,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,CO[C@@H]([C@@H]1CC2=CC3=CC(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)=C(C)C(O)=C3C(O)=C2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)[C@@H](C)O
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38599,38600,DB00210,DB06263,14,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,[H][C@@]1(C[C@@](N)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O)O[C@H]1C[C@H](O)[C@H](O)CO1
38602,38603,DB08797,DB06263,14,validation,NC(=O)C1=CC=CC=C1O,[H][C@@]1(C[C@@](N)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O)O[C@H]1C[C@H](O)[C@H](O)CO1
38615,38616,DB01401,DB06263,14,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,[H][C@@]1(C[C@@](N)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O)O[C@H]1C[C@H](O)[C@H](O)CO1
38616,38617,DB01628,DB06263,14,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,[H][C@@]1(C[C@@](N)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O)O[C@H]1C[C@H](O)[C@H](O)CO1
38617,38618,DB09324,DB06263,8,validation,[H][C@@]12CC(=O)N1[C@@]([H])(C(O)=O)C(C)(C)S2(=O)=O,[H][C@@]1(C[C@@](N)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O)O[C@H]1C[C@H](O)[C@H](O)CO1
38621,38622,DB09212,DB06263,14,validation,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1,[H][C@@]1(C[C@@](N)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O)O[C@H]1C[C@H](O)[C@H](O)CO1
38635,38636,DB00608,DB06263,14,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,[H][C@@]1(C[C@@](N)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O)O[C@H]1C[C@H](O)[C@H](O)CO1
38636,38637,DB00319,DB06263,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)C1=CC=CC=C1)C(O)=O,[H][C@@]1(C[C@@](N)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O)O[C@H]1C[C@H](O)[C@H](O)CO1
38639,38640,DB01606,DB06263,8,validation,[H][C@@]12CC(=O)N1[C@@H](C(O)=O)[C@](C)(CN1C=CN=N1)S2(=O)=O,[H][C@@]1(C[C@@](N)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O)O[C@H]1C[C@H](O)[C@H](O)CO1
38642,38643,DB00991,DB06263,14,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]1(C[C@@](N)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O)O[C@H]1C[C@H](O)[C@H](O)CO1
38648,38649,DB09320,DB06263,8,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O,[H][C@@]1(C[C@@](N)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O)O[C@H]1C[C@H](O)[C@H](O)CO1
38656,38657,DB00681,DB06263,20,validation,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2,[H][C@@]1(C[C@@](N)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O)O[C@H]1C[C@H](O)[C@H](O)CO1
38657,38658,DB00531,DB06263,17,validation,ClCCN(CCCl)P1(=O)NCCCO1,[H][C@@]1(C[C@@](N)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O)O[C@H]1C[C@H](O)[C@H](O)CO1
38661,38662,DB00529,DB06263,20,validation,OC(=O)P(O)(O)=O,[H][C@@]1(C[C@@](N)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O)O[C@H]1C[C@H](O)[C@H](O)CO1
38671,38672,DB00300,DB06263,9,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,[H][C@@]1(C[C@@](N)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O)O[C@H]1C[C@H](O)[C@H](O)CO1
38675,38676,DB01092,DB06263,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,[H][C@@]1(C[C@@](N)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O)O[C@H]1C[C@H](O)[C@H](O)CO1
38679,38680,DB00496,DB00997,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38680,38681,DB00496,DB00997,9,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38683,38684,DB00747,DB00997,9,validation,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38689,38690,DB00415,DB00997,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38696,38697,DB01320,DB00997,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38706,38707,DB00312,DB00997,8,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38707,38708,DB00238,DB00997,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38714,38715,DB00451,DB00997,8,validation,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38726,38727,DB01069,DB00997,9,validation,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38730,38731,DB01024,DB00997,14,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38741,38742,DB05676,DB00997,14,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38750,38751,DB04743,DB00997,14,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38756,38757,DB00870,DB00997,14,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38759,38760,DB08991,DB00997,14,validation,COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38771,38772,DB06802,DB00997,14,validation,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38773,38774,DB00469,DB00997,14,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38776,38777,DB00179,DB00997,14,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38777,38778,DB00945,DB00997,14,validation,CC(=O)OC1=CC=CC=C1C(O)=O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38778,38779,DB09216,DB00997,14,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38787,38788,DB00932,DB00997,9,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38790,38791,DB13167,DB00997,14,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38794,38795,DB12598,DB00997,14,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38801,38802,DB08816,DB00997,9,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38802,38803,DB09288,DB00997,14,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38806,38807,DB00208,DB00997,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38816,38817,DB08880,DB00997,9,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38826,38827,DB03585,DB00997,14,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38829,38830,DB00476,DB00997,5,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38839,38840,DB00316,DB00997,9,validation,CC(=O)NC1=CC=C(O)C=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38865,38866,DB01602,DB00997,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(=O)OC(C)OC(=O)OCC,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38872,38873,DB01149,DB00997,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38876,38877,DB00501,DB00997,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38883,38884,DB00635,DB00997,9,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38885,38886,DB00741,DB00997,9,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38887,38888,DB00619,DB00997,9,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38889,38890,DB00263,DB00997,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38891,38892,DB00695,DB00997,25,validation,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38892,38893,DB00428,DB00997,8,validation,CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38894,38895,DB08907,DB00997,9,validation,[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38895,38896,DB01110,DB00997,9,validation,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38896,38897,DB00571,DB00997,9,validation,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38899,38900,DB00285,DB00997,9,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38901,38902,DB00195,DB00997,9,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38904,38905,DB01263,DB00997,9,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38917,38918,DB08865,DB00997,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38920,38921,DB01012,DB00997,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38924,38925,DB01167,DB00997,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38933,38934,DB01026,DB00997,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38935,38936,DB04871,DB00997,5,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38948,38949,DB06595,DB00997,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38949,38950,DB06595,DB00997,9,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38951,38952,DB00951,DB00997,9,validation,NNC(=O)C1=CC=NC=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38960,38961,DB00270,DB00997,9,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38967,38968,DB09054,DB00997,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38969,38970,DB01072,DB00997,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38971,38972,DB06636,DB00997,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38974,38975,DB06414,DB00997,9,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38980,38981,DB00199,DB00997,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38981,38982,DB00199,DB00997,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38982,38983,DB09291,DB00997,9,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38985,38986,DB00283,DB00997,9,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38990,38991,DB00349,DB00997,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38992,38993,DB00622,DB00997,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38994,38995,DB08899,DB00997,9,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38995,38996,DB08899,DB00997,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38997,38998,DB05812,DB00997,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
38998,38999,DB08873,DB00997,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39001,39002,DB01232,DB00997,9,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39003,39004,DB08933,DB00997,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39005,39006,DB04868,DB00997,9,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39010,39011,DB00320,DB00997,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39016,39017,DB00169,DB00997,9,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39023,39024,DB01147,DB00997,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=CC=CC=C1Cl)C(O)=O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39038,39039,DB01595,DB00997,9,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39040,39041,DB00831,DB00997,9,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39056,39057,DB00950,DB00997,9,validation,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39060,39061,DB00690,DB00997,9,validation,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39062,39063,DB01403,DB00997,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39065,39066,DB00214,DB00997,25,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39066,39067,DB00887,DB00997,25,validation,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39074,39075,DB01200,DB00997,9,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39077,39078,DB01259,DB00997,9,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39081,39082,DB08864,DB00997,9,validation,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39085,39086,DB00864,DB00997,25,validation,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39095,39096,DB00390,DB00997,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39096,39097,DB00390,DB00997,9,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39102,39103,DB00584,DB00997,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39121,39122,DB01248,DB00997,25,validation,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39123,39124,DB06772,DB00997,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39128,39129,DB00201,DB00997,9,validation,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39129,39130,DB00300,DB00997,9,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39130,39131,DB00701,DB00997,9,validation,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39137,39138,DB00514,DB00997,9,validation,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39141,39142,DB08820,DB00997,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39156,39157,DB00511,DB00997,16,validation,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39159,39160,DB00717,DB00997,8,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H],COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39161,39162,DB12070,DB00997,9,validation,COC1=CC=CC(=C1)N1CCN(CC1)C1=NC2=C(C=CC=C2F)[C@H](CC(O)=O)N1C1=CC(=CC=C1OC)C(F)(F)F,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39164,39165,DB09330,DB00997,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39168,39169,DB00234,DB00997,9,validation,[H][C@@](OC1=CC=CC=C1OCC)(C1=CC=CC=C1)[C@@]1([H])CNCCO1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39171,39172,DB01609,DB00997,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39172,39173,DB12026,DB00997,9,validation,CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCCC(F)(F)C1=C(O2)N=C2C=C(OC)C=CC2=N1)C(C)(C)C,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39175,39176,DB09462,DB00997,9,validation,OCC(O)CO,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39183,39184,DB00252,DB01177,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O
39187,39188,DB00607,DB01177,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=CC=CC=C12)C(O)=O,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O
39191,39192,DB01201,DB01177,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O
39192,39193,DB00673,DB01177,6,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O
39193,39194,DB00418,DB01177,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O
39197,39198,DB01118,DB01177,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O
39201,39202,DB06736,DB01177,14,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O
39202,39203,DB06739,DB01177,14,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O
39210,39211,DB00948,DB01177,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)C1=CC=CC=C1)C(O)=O,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O
39219,39220,DB00784,DB01177,14,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O
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39226,39227,DB04552,DB01177,14,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O
39227,39228,DB07615,DB01177,14,validation,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O
39249,39250,DB01014,DB01177,14,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O
39252,39253,DB00465,DB01177,14,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O
39257,39258,DB01628,DB01177,14,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O
39258,39259,DB09324,DB01177,8,validation,[H][C@@]12CC(=O)N1[C@@]([H])(C(O)=O)C(C)(C)S2(=O)=O,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O
39261,39262,DB01009,DB01177,14,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O
39270,39271,DB00482,DB01177,14,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O
39271,39272,DB00605,DB01177,14,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O
39272,39273,DB08439,DB01177,14,validation,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O
39275,39276,DB00337,DB01177,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O
39277,39278,DB00476,DB01177,5,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O
39278,39279,DB00472,DB01177,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O
39284,39285,DB01606,DB01177,8,validation,[H][C@@]12CC(=O)N1[C@@H](C(O)=O)[C@](C)(CN1C=CN=N1)S2(=O)=O,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O
39286,39287,DB00861,DB01177,14,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O
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39337,39338,DB09065,DB01177,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O
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39527,39528,DB05676,DB00955,14,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
39532,39533,DB01283,DB00955,14,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
39534,39535,DB04743,DB00955,14,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
39542,39543,DB01250,DB00955,14,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
39544,39545,DB08976,DB00955,14,validation,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
39547,39548,DB07615,DB00955,14,validation,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
39552,39553,DB00328,DB00955,14,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
39561,39562,DB08797,DB00955,14,validation,NC(=O)C1=CC=CC=C1O,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
39567,39568,DB01060,DB00955,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
39570,39571,DB00712,DB00955,14,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
39572,39573,DB00461,DB00955,14,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
39583,39584,DB00936,DB00955,14,validation,OC(=O)C1=CC=CC=C1O,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
39592,39593,DB00337,DB00955,14,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
39593,39594,DB00735,DB00955,14,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
39594,39595,DB00608,DB00955,14,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
39595,39596,DB00319,DB00955,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)C1=CC=CC=C1)C(O)=O,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
39597,39598,DB00500,DB00955,14,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
39599,39600,DB08981,DB00955,14,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
39606,39607,DB01602,DB00955,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(=O)OC(C)OC(=O)OCC,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
39608,39609,DB09323,DB00955,8,validation,[H][N+]([H])(CC[N+]([H])([H])CC1=CC=CC=C1)CC1=CC=CC=C1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C([O-])=O,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
39619,39620,DB00529,DB00955,20,validation,OC(=O)P(O)(O)=O,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
39622,39623,DB13783,DB00955,14,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
39636,39637,DB09218,DB00445,14,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39637,39638,DB00788,DB00445,14,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39645,39646,DB00744,DB00445,14,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39660,39661,DB00795,DB00445,14,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39667,39668,DB09215,DB00445,14,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39674,39675,DB13167,DB00445,14,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39675,39676,DB00586,DB00445,14,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39676,39677,DB00417,DB00445,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COC1=CC=CC=C1)C(O)=O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39677,39678,DB12598,DB00445,14,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39681,39682,DB00712,DB00445,14,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39682,39683,DB00465,DB00445,14,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39687,39688,DB09324,DB00445,8,validation,[H][C@@]12CC(=O)N1[C@@]([H])(C(O)=O)C(C)(C)S2(=O)=O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39691,39692,DB09212,DB00445,14,validation,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39700,39701,DB08439,DB00445,14,validation,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39702,39703,DB03585,DB00445,14,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39703,39704,DB00337,DB00445,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39705,39706,DB00608,DB00445,14,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39706,39707,DB00319,DB00445,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)C1=CC=CC=C1)C(O)=O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39712,39713,DB00991,DB00445,14,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39719,39720,DB09323,DB00445,8,validation,[H][N+]([H])(CC[N+]([H])([H])CC1=CC=CC=C1)CC1=CC=CC=C1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C([O-])=O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39727,39728,DB00681,DB00445,20,validation,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39729,39730,DB00903,DB00445,25,validation,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39730,39731,DB00214,DB00445,25,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39734,39735,DB00314,DB00445,72,validation,[H][C@@]1(CCN=C(N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)CNC1=O)=C/NC(N)=O.[H][C@@]1(CCN=C(N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC1=O)=C/NC(N)=O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
39743,39744,DB06772,DB00445,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
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39756,39757,DB06736,DB01578,14,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(C=O)N=C(O)C1=C(I)C(N=C(C)O)=C(I)C(N(C)C(C)=O)=C1I
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40038,40039,DB06196,DB00452,14,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
40042,40043,DB09288,DB00452,14,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
40043,40044,DB01401,DB00452,14,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
40055,40056,DB00244,DB00452,14,validation,NC1=CC(C(O)=O)=C(O)C=C1,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
40057,40058,DB00605,DB00452,14,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
40064,40065,DB00319,DB00452,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)C1=CC=CC=C1)C(O)=O,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
40070,40071,DB00991,DB00452,14,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
40074,40075,DB01603,DB00452,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OC)C=CC=C1OC)C(O)=O,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
40080,40081,DB00695,DB00452,25,validation,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
40082,40083,DB01147,DB00452,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=CC=CC=C1Cl)C(O)=O,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
40090,40091,DB00512,DB00452,20,validation,CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
40092,40093,DB00742,DB00452,20,validation,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
40094,40095,DB00300,DB00452,9,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
40098,40099,DB00607,DB00385,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=CC=CC=C12)C(O)=O,[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
40103,40104,DB06739,DB00385,14,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
40106,40107,DB00788,DB00385,14,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
40108,40109,DB05676,DB00385,14,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
40109,40110,DB00573,DB00385,14,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
40116,40117,DB00963,DB00385,14,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
40120,40121,DB00784,DB00385,14,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
40128,40129,DB07615,DB00385,14,validation,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC,[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
40133,40134,DB00328,DB00385,14,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
40137,40138,DB09215,DB00385,14,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
40141,40142,DB09084,DB00385,14,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
40148,40149,DB01060,DB00385,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O,[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
40149,40150,DB01014,DB00385,14,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
40152,40153,DB00465,DB00385,14,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
40157,40158,DB09324,DB00385,8,validation,[H][C@@]12CC(=O)N1[C@@]([H])(C(O)=O)C(C)(C)S2(=O)=O,[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
40160,40161,DB01000,DB00385,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1(N)CCCCC1)C(O)=O,[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
40174,40175,DB00735,DB00385,14,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
40181,40182,DB00861,DB00385,14,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
40184,40185,DB01604,DB00385,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(=O)OCOC(=O)C(C)(C)C,[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
40189,40190,DB09323,DB00385,8,validation,[H][N+]([H])(CC[N+]([H])([H])CC1=CC=CC=C1)CC1=CC=CC=C1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C([O-])=O,[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
40191,40192,DB01061,DB00385,8,validation,[H][C@](NC(=O)N1CCNC1=O)(C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])C1=CC=CC=C1,[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
40192,40193,DB00695,DB00385,25,validation,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O,[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
40196,40197,DB00681,DB00385,20,validation,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2,[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
40201,40202,DB00529,DB00385,20,validation,OC(=O)P(O)(O)=O,[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
40206,40207,DB00742,DB00385,20,validation,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
40207,40208,DB01229,DB00385,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
40211,40212,DB00300,DB00385,9,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
40212,40213,DB01396,DB00385,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
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40248,40249,DB04552,DB00919,14,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2
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40258,40259,DB09215,DB00919,14,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2
40268,40269,DB12598,DB00919,14,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2
40276,40277,DB01401,DB00919,14,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2
40283,40284,DB00554,DB00919,14,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2
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40288,40289,DB00244,DB00919,14,validation,NC1=CC(C(O)=O)=C(O)C=C1,[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2
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40296,40297,DB00608,DB00919,14,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2
40301,40302,DB08981,DB00919,14,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2
40305,40306,DB01604,DB00919,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(=O)OCOC(=O)C(C)(C)C,[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2
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40310,40311,DB09323,DB00919,8,validation,[H][N+]([H])(CC[N+]([H])([H])CC1=CC=CC=C1)CC1=CC=CC=C1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C([O-])=O,[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2
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40327,40328,DB00300,DB00919,9,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2
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40335,40336,DB06736,DB00798,14,validation,OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
40343,40344,DB04951,DB00798,14,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
40346,40347,DB01283,DB00798,14,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
40349,40350,DB00963,DB00798,14,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
40350,40351,DB01399,DB00798,14,validation,OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
40355,40356,DB00578,DB00798,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(O)=O)C1=CC=CC=C1)C(O)=O,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
40363,40364,DB01097,DB00798,14,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
40372,40373,DB00210,DB00798,14,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
40374,40375,DB09084,DB00798,14,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
40376,40377,DB01050,DB00798,14,validation,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
40382,40383,DB01014,DB00798,14,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
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40388,40389,DB01401,DB00798,14,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
40399,40400,DB08880,DB00798,14,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
40403,40404,DB08439,DB00798,14,validation,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
40405,40406,DB03585,DB00798,14,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
40407,40408,DB00735,DB00798,14,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
40416,40417,DB01605,DB00798,8,validation,[H]C(=N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S[C@]12[H])N1CCCCCC1,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
40419,40420,DB01603,DB00798,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OC)C=CC=C1OC)C(O)=O,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
40420,40421,DB01602,DB00798,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(=O)OC(C)OC(=O)OCC,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
40425,40426,DB00695,DB00798,25,validation,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
40436,40437,DB13783,DB00798,14,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
40440,40441,DB01600,DB01172,14,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
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40448,40449,DB06739,DB01172,14,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
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40466,40467,DB08991,DB01172,14,validation,COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
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40487,40488,DB08797,DB01172,14,validation,NC(=O)C1=CC=CC=C1O,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
40491,40492,DB00417,DB01172,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COC1=CC=CC=C1)C(O)=O,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
40497,40498,DB00465,DB01172,14,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
40499,40500,DB09288,DB01172,14,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
40502,40503,DB09324,DB01172,8,validation,[H][C@@]12CC(=O)N1[C@@]([H])(C(O)=O)C(C)(C)S2(=O)=O,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
40503,40504,DB01397,DB01172,14,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
40506,40507,DB09212,DB01172,14,validation,CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
40512,40513,DB00244,DB01172,14,validation,NC1=CC(C(O)=O)=C(O)C=C1,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
40522,40523,DB06725,DB01172,14,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
40525,40526,DB08981,DB01172,14,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
40526,40527,DB00861,DB01172,14,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
40528,40529,DB01605,DB01172,8,validation,[H]C(=N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S[C@]12[H])N1CCCCCC1,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
40537,40538,DB00695,DB01172,25,validation,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
40541,40542,DB00681,DB01172,20,validation,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
40542,40543,DB00903,DB01172,25,validation,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
40561,40562,DB00812,DB06696,14,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
40569,40570,DB00749,DB06696,14,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
40574,40575,DB01399,DB06696,14,validation,OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
40596,40597,DB00210,DB06696,14,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
40600,40601,DB01050,DB06696,14,validation,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
40602,40603,DB00586,DB06696,14,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
40603,40604,DB00417,DB06696,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COC1=CC=CC=C1)C(O)=O,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
40611,40612,DB09288,DB06696,14,validation,CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
40613,40614,DB01628,DB06696,14,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
40614,40615,DB09324,DB06696,8,validation,[H][C@@]12CC(=O)N1[C@@]([H])(C(O)=O)C(C)(C)S2(=O)=O,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
40615,40616,DB01397,DB06696,14,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
40616,40617,DB01009,DB06696,14,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
40621,40622,DB00936,DB06696,14,validation,OC(=O)C1=CC=CC=C1O,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
40630,40631,DB00337,DB06696,14,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
40632,40633,DB00608,DB06696,14,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
40644,40645,DB01602,DB06696,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(=O)OC(C)OC(=O)OCC,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
40647,40648,DB01053,DB06696,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
40654,40655,DB00903,DB06696,25,validation,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
40671,40672,DB00564,DB00694,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O
40673,40674,DB00794,DB00694,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O
40682,40683,DB00705,DB00694,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O
40692,40693,DB00814,DB00694,14,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O
40695,40696,DB04951,DB00694,14,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O
40696,40697,DB00948,DB00694,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)C1=CC=CC=C1)C(O)=O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O
40708,40709,DB08991,DB00694,14,validation,COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O
40711,40712,DB06737,DB00694,14,validation,CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O
40720,40721,DB00328,DB00694,14,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O
40721,40722,DB00179,DB00694,14,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O
40722,40723,DB00945,DB00694,14,validation,CC(=O)OC1=CC=CC=C1C(O)=O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O
40726,40727,DB00210,DB00694,14,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O
40743,40744,DB01401,DB00694,14,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O
40749,40750,DB01000,DB00694,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1(N)CCCCC1)C(O)=O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O
40752,40753,DB00713,DB00694,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=CC=CC=C1)C(O)=O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O
40754,40755,DB00939,DB00694,14,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O
40755,40756,DB08880,DB00694,8,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O
40759,40760,DB00343,DB00694,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O
40763,40764,DB00337,DB00694,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O
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40814,40815,DB09065,DB00694,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O
40818,40819,DB06636,DB00694,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O
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40842,40843,DB00214,DB00694,25,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O
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40849,40850,DB08912,DB00694,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O
40851,40852,DB09063,DB00694,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O
40855,40856,DB01186,DB00694,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O
40857,40858,DB13783,DB00694,14,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O
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40883,40884,DB06210,DB00694,9,validation,CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O
40896,40897,DB09218,DB03615,14,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O
40898,40899,DB00814,DB03615,14,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O
40900,40901,DB00573,DB03615,14,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O
40902,40903,DB00948,DB03615,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)C1=CC=CC=C1)C(O)=O,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O
40904,40905,DB01283,DB03615,14,validation,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O
40908,40909,DB01399,DB03615,14,validation,OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O
40925,40926,DB00179,DB03615,14,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O
40932,40933,DB09084,DB03615,14,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O
40937,40938,DB00417,DB03615,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COC1=CC=CC=C1)C(O)=O,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O
40938,40939,DB12598,DB03615,14,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O
40939,40940,DB01060,DB03615,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O
40940,40941,DB01014,DB03615,14,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O
40941,40942,DB06196,DB03615,14,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O
40947,40948,DB01628,DB03615,14,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O
40950,40951,DB01009,DB03615,14,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O
40953,40954,DB00554,DB03615,14,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O
40954,40955,DB00713,DB03615,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=CC=CC=C1)C(O)=O,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O
40955,40956,DB00936,DB03615,14,validation,OC(=O)C1=CC=CC=C1O,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O
40958,40959,DB00244,DB03615,14,validation,NC1=CC(C(O)=O)=C(O)C=C1,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O
40964,40965,DB00337,DB03615,14,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O
40965,40966,DB00735,DB03615,14,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O
40968,40969,DB06725,DB03615,14,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O
40971,40972,DB08981,DB03615,14,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O
40974,40975,DB01605,DB03615,8,validation,[H]C(=N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S[C@]12[H])N1CCCCCC1,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O
40976,40977,DB01607,DB03615,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](C(O)=O)C1=CSC=C1)C(O)=O,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O
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40983,40984,DB00695,DB03615,25,validation,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O
40986,40987,DB00485,DB03615,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(Cl)C=CC=C1Cl)C(O)=O,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O
40995,40996,DB00742,DB03615,20,validation,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O
40996,40997,DB00515,DB03615,20,validation,N[Pt](N)(Cl)Cl,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O
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41003,41004,DB09280,DB00563,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
41014,41015,DB05676,DB00563,9,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
41020,41021,DB00744,DB00563,9,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
41026,41027,DB00784,DB00563,9,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
41027,41028,DB08991,DB00563,9,validation,COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1,CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
41032,41033,DB02709,DB00563,9,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
41034,41035,DB09543,DB00563,9,validation,COC(=O)C1=CC=CC=C1O,CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
41036,41037,DB00795,DB00563,19,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
41041,41042,DB00945,DB00563,9,validation,CC(=O)OC1=CC=CC=C1C(O)=O,CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
41050,41051,DB13167,DB00563,9,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
41052,41053,DB00417,DB00563,9,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COC1=CC=CC=C1)C(O)=O,CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
41061,41062,DB01401,DB00563,9,validation,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
41071,41072,DB00939,DB00563,9,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
41075,41076,DB00605,DB00563,9,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
41077,41078,DB08984,DB00563,9,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
41090,41091,DB00991,DB00563,9,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
41096,41097,DB01602,DB00563,9,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(=O)OC(C)OC(=O)OCC,CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
41097,41098,DB09320,DB00563,9,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O,CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
41098,41099,DB09323,DB00563,9,validation,[H][N+]([H])(CC[N+]([H])([H])CC1=CC=CC=C1)CC1=CC=CC=C1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C([O-])=O,CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
41099,41100,DB01053,DB00563,9,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O,CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
41109,41110,DB00736,DB00563,9,validation,COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1,CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
41119,41120,DB00390,DB00563,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
41122,41123,DB08881,DB00563,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
41123,41124,DB01656,DB00563,68,validation,FC(F)OC1=C(OCC2CC2)C=C(C=C1)C(=O)NC1=C(Cl)C=NC=C1Cl,CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
41125,41126,DB06772,DB00563,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
41128,41129,DB01396,DB00563,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
41134,41135,DB06210,DB00563,9,validation,CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1,CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
41135,41136,DB05528,DB00563,19,validation,[H]C1(CC([H])(OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(N3C=NC4=C3NC(=N)N=C4O)C([H])(OCCOC)C2([H])OP(O)(=S)OCC2([H])OC([H])(N3C=C(C)C(=N)N=C3O)C([H])(OCCOC)C2([H])OP(O)(=S)OCC2([H])OC([H])(N3C=NC4=C(N)N=CN=C34)C([H])(OCCOC)C2([H])OP(O)(=S)OCC2([H])OC([H])(N3C=C(C)C(=N)N=C3O)C([H])(OCCOC)C2([H])OP(O)(=S)OCC2([H])OC([H])(N3C=C(C)C(=N)N=C3O)C([H])(OCCOC)C2([H])O)N2C=C(C)C(=N)N=C2O)N2C=C(C)C(O)=NC2=O)N2C=C(C)C(O)=NC2=O)N2C=C(C)C(=N)N=C2O)N2C=NC3=C2NC(=N)N=C3O)N2C=C(C)C(O)=NC2=O)N2C=C(C)C(=N)N=C2O)N2C=C(C)C(O)=NC2=O)C([H])(COP(O)(=S)OC2([H])CC([H])(OC2([H])COP(O)(=S)OC2([H])C([H])(COP(O)(=S)OC3([H])C([H])(COP(O)(=S)OC4([H])C([H])(COP(O)(=S)OC5([H])C([H])(COP(O)(=S)OC6([H])C([H])(CO)OC([H])(N7C=NC8=C7NC(=N)N=C8O)C6([H])OCCOC)OC([H])(N6C=C(C)C(=N)N=C6O)C5([H])OCCOC)OC([H])(N5C=C(C)C(=N)N=C5O)C4([H])OCCOC)OC([H])(N4C=C(C)C(O)=NC4=O)C3([H])OCCOC)OC([H])(N3C=C(C)C(=N)N=C3O)C2([H])OCCOC)N2C=NC3=C(N)N=CN=C23)O1)N1C=NC2=C1NC(=N)N=C2O,CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
41141,41142,DB00972,DB00512,9,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2
41143,41144,DB06739,DB00512,9,validation,CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O,CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2
41147,41148,DB00814,DB00512,9,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2
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41149,41150,DB00573,DB00512,9,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2
41154,41155,DB04743,DB00512,9,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2
41171,41172,DB00328,DB00512,9,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2
41178,41179,DB09084,DB00512,9,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2
41183,41184,DB12598,DB00512,9,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2
41185,41186,DB06196,DB00512,9,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2
41187,41188,DB00465,DB00512,9,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2
41188,41189,DB00461,DB00512,9,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2
41195,41196,DB00554,DB00512,9,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2
41196,41197,DB00936,DB00512,9,validation,OC(=O)C1=CC=CC=C1O,CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2
41197,41198,DB00939,DB00512,9,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2
41202,41203,DB08439,DB00512,9,validation,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1,CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2
41204,41205,DB03585,DB00512,9,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2
41205,41206,DB00337,DB00512,9,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2
41211,41212,DB08981,DB00512,9,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2
41212,41213,DB00861,DB00512,9,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2
41215,41216,DB01600,DB06813,9,validation,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1,NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1
41217,41218,DB00688,DB06813,9,validation,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C,NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1
41218,41219,DB00233,DB06813,9,validation,NC1=CC(O)=C(C=C1)C(O)=O,NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1
41219,41220,DB01024,DB06813,9,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1
41225,41226,DB00788,DB06813,9,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1
41226,41227,DB00814,DB06813,9,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1
41227,41228,DB05676,DB06813,9,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1
41232,41233,DB00744,DB06813,9,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1
41239,41240,DB08991,DB06813,9,validation,COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1,NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1
41252,41253,DB00945,DB06813,9,validation,CC(=O)OC1=CC=CC=C1C(O)=O,NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1
41255,41256,DB00768,DB06813,9,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1
41257,41258,DB09084,DB06813,9,validation,CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12,NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1
41259,41260,DB01050,DB06813,9,validation,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O,NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1
41262,41263,DB12598,DB06813,9,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1
41265,41266,DB00712,DB06813,9,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1
41270,41271,DB01628,DB06813,9,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1
41274,41275,DB00554,DB06813,9,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1
41281,41282,DB08439,DB06813,9,validation,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1,NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1
41295,41296,DB00440,DB06813,9,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1
41299,41300,DB01229,DB06813,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1
41302,41303,DB06772,DB06813,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1
41306,41307,DB00511,DB06813,16,validation,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1,NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1
41309,41310,DB00821,DB00390,9,validation,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
41310,41311,DB00732,DB00390,49,validation,[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=CC2=C(C=C1OC)C(CC1=CC(OC)=C(OC)C=C1)[N+](C)(CCC(=O)OCCCCCOC(=O)CC[N+]1(C)CCC3=C(C=C(OC)C(OC)=C3)C1CC1=CC(OC)=C(OC)C=C1)CC2,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
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41339,41340,DB00972,DB00390,9,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
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41359,41360,DB00784,DB00390,9,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
41360,41361,DB01254,DB00390,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
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41377,41378,DB09215,DB00390,9,validation,CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
41385,41386,DB13167,DB00390,9,validation,OC(=O)CC1=CC(Cl)=C(OCC=C)C=C1,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
41386,41387,DB00586,DB00390,9,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
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41398,41399,DB01397,DB00390,9,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
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41420,41421,DB00991,DB00390,9,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
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41481,41482,DB00224,DB00390,9,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
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41510,41511,DB00391,DB00390,25,validation,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
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41512,41513,DB00903,DB00390,25,validation,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
41513,41514,DB00214,DB00390,25,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
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41517,41518,DB00677,DB00390,9,validation,CC(C)OP(F)(=O)OC(C)C,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
41518,41519,DB00691,DB00390,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
41544,41545,DB01158,DB00390,51,validation,CC[N+](C)(C)CC1=CC=CC=C1Br,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
41555,41556,DB00178,DB00390,9,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
41561,41562,DB08895,DB00390,51,validation,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
41570,41571,DB06684,DB00390,9,validation,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
41576,41577,DB13231,DB00390,49,validation,[Ca++].CC(O)C([O-])=O.CC(O)C([O-])=O,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
41587,41588,DB08820,DB00390,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
41600,41601,DB09297,DB00390,9,validation,[H][C@]12C[C@]1(NC(=O)[C@]1([H])C[C@H](CN1C(=O)[C@H](CCCCC\C=C/2)NC(=O)C1=NC=C(C)N=C1)OC1=NC2=CC=CC=C2C2=CC=CC=C12)C(=O)NS(=O)(=O)C1CC1,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
41603,41604,DB01135,DB00390,49,validation,[Cl-].[Cl-].COC1=CC(C[C@@H]2C3=C(OC)C(OC)=C(OC)C=C3CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCC3=C([C@@H]2CC2=CC(OC)=C(OC)C(OC)=C2)C(OC)=C(OC)C(OC)=C3)=CC(OC)=C1OC,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
41616,41617,DB09244,DB01356,25,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,[Li+]
41619,41620,DB01367,DB01356,25,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,[Li+]
41623,41624,DB09245,DB01356,25,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,[Li+]
41625,41626,DB01390,DB01356,15,validation,[Na+].OC([O-])=O,[Li+]
41630,41631,DB01174,DB01356,25,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[Li+]
41636,41637,DB01355,DB01356,25,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,[Li+]
41640,41641,DB01024,DB01356,9,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,[Li+]
41641,41642,DB00972,DB01356,9,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,[Li+]
41645,41646,DB09218,DB01356,9,validation,CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl,[Li+]
41654,41655,DB04743,DB01356,9,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,[Li+]
41659,41660,DB00784,DB01356,9,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,[Li+]
41660,41661,DB08991,DB01356,9,validation,COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1,[Li+]
41664,41665,DB02709,DB01356,9,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,[Li+]
41665,41666,DB04552,DB01356,9,validation,OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1,[Li+]
41666,41667,DB07615,DB01356,9,validation,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC,[Li+]
41685,41686,DB12598,DB01356,9,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,[Li+]
41697,41698,DB00554,DB01356,9,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,[Li+]
41699,41700,DB00939,DB01356,9,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,[Li+]
41702,41703,DB00482,DB01356,9,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,[Li+]
41704,41705,DB00343,DB01356,21,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,[Li+]
41706,41707,DB08984,DB01356,9,validation,OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F,[Li+]
41714,41715,DB08981,DB01356,9,validation,OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,[Li+]
41731,41732,DB01440,DB01356,25,validation,OCCCC([O-])=O,[Li+]
41738,41739,DB01595,DB01356,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,[Li+]
41740,41741,DB01189,DB01356,25,validation,FC(F)OC(F)C(F)(F)F,[Li+]
41747,41748,DB00404,DB01356,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,[Li+]
41750,41751,DB00295,DB01356,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,[Li+]
41757,41758,DB00313,DB01356,25,validation,CCCC(CCC)C(O)=O,[Li+]
41758,41759,DB00327,DB01356,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,[Li+]
41759,41760,DB00371,DB01356,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,[Li+]
41762,41763,DB01215,DB01356,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,[Li+]
41764,41765,DB01353,DB01356,25,validation,CCCCC1(CC)C(=O)NC(=O)NC1=O,[Li+]
41765,41766,DB00231,DB01356,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,[Li+]
41771,41772,DB00652,DB01356,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,[Li+]
41772,41773,DB01178,DB01356,25,validation,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O,[Li+]
41776,41777,DB04844,DB01356,25,validation,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1,[Li+]
41790,41791,DB00645,DB01356,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,[Li+]
41796,41797,DB00454,DB01356,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,[Li+]
41798,41799,DB00633,DB01356,25,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,[Li+]
41808,41809,DB00829,DB01356,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,[Li+]
41816,41817,DB01200,DB01356,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,[Li+]
41820,41821,DB00999,DB01356,14,validation,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1,[Li+]
41827,41828,DB00436,DB01356,14,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,[Li+]
41829,41830,DB00524,DB01356,14,validation,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O,[Li+]
41844,41845,DB09279,DB01356,9,validation,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1,[Li+]
41862,41863,DB06201,DB01356,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,[Li+]
41864,41865,DB00150,DB01356,78,validation,N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O,[Li+]
41873,41874,DB00514,DB01356,25,validation,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C,[Li+]
41874,41875,DB00998,DB01356,25,validation,CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O,[Li+]
41876,41877,DB00819,DB01356,8,validation,CC(=O)NC1=NN=C(S1)S(N)(=O)=O,[Li+]
41879,41880,DB00869,DB01356,8,validation,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O,[Li+]
41883,41884,DB09000,DB06288,48,validation,CC(CN(C)C)CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C#N,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
41888,41889,DB01171,DB06288,25,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
41890,41891,DB00752,DB06288,25,validation,NC1CC1C1=CC=CC=C1,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
41895,41896,DB00312,DB06288,25,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
41901,41902,DB00599,DB06288,25,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
41909,41910,DB00176,DB06288,25,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
41918,41919,DB04896,DB06288,25,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
41924,41925,DB00502,DB06288,48,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
41926,41927,DB00363,DB06288,48,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
41928,41929,DB00420,DB06288,48,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
41940,41941,DB00470,DB06288,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
41953,41954,DB00508,DB06288,48,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
41963,41964,DB01558,DB06288,25,validation,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
41967,41968,DB00807,DB06288,25,validation,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
41972,41973,DB00318,DB06288,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
41976,41977,DB00371,DB06288,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
41994,41995,DB01224,DB06288,48,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
42002,42003,DB01100,DB06288,48,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
42011,42012,DB00623,DB06288,48,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
42012,42013,DB00628,DB06288,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
42017,42018,DB00907,DB06288,25,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
42019,42020,DB00996,DB06288,25,validation,NCC1(CC(O)=O)CCCCC1,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
42033,42034,DB01623,DB06288,48,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
42035,42036,DB01587,DB06288,25,validation,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
42036,42037,DB01588,DB06288,25,validation,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
42037,42038,DB01589,DB06288,25,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
42038,42039,DB00281,DB06288,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
42051,42052,DB01086,DB06288,25,validation,CCOC(=O)C1=CC=C(N)C=C1,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
42068,42069,DB08881,DB06288,31,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
42074,42075,DB00669,DB06288,25,validation,CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
42085,42086,DB09000,DB00391,48,validation,CC(CN(C)C)CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C#N,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42086,42087,DB11315,DB00391,44,validation,C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42087,42088,DB00424,DB00391,44,validation,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42095,42096,DB00670,DB00391,44,validation,CN1CCN(CC(=O)N2C3=CC=CC=C3C(=O)NC3=C2N=CC=C3)CC1,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42098,42099,DB06702,DB00391,44,validation,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42101,42102,DB01037,DB00391,25,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42105,42106,DB01036,DB00391,44,validation,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42106,42107,DB00572,DB00391,44,validation,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42111,42112,DB01591,DB00391,44,validation,O=C(O[C@H]1CN2CCC1CC2)N1CCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42112,42113,DB00747,DB00391,44,validation,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42120,42121,DB00908,DB00391,44,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42131,42132,DB00340,DB00391,44,validation,CN1CCCC(CC2C3=CC=CC=C3SC3=CC=CC=C23)C1,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42140,42141,DB06723,DB00391,8,validation,[OH-].[OH-].[OH-].[Al+3],CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42144,42145,DB01390,DB00391,8,validation,[Na+].OC([O-])=O,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42145,42146,DB08938,DB00391,8,validation,[OH-].[Mg++].[Al+3].[O-]S([O-])(=O)=O,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42153,42154,DB01236,DB00391,25,validation,FCOC(C(F)(F)F)C(F)(F)F,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42156,42157,DB00476,DB00391,25,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42158,42159,DB01017,DB00391,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42166,42167,DB00695,DB00391,25,validation,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42167,42168,DB00230,DB00391,13,validation,CC(C)C[C@H](CN)CC(O)=O,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42174,42175,DB04871,DB00391,25,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42175,42176,DB00502,DB00391,48,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42177,42178,DB00268,DB00391,12,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42179,42180,DB00477,DB00391,48,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42189,42190,DB00611,DB00391,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42190,42191,DB00470,DB00391,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42192,42193,DB06690,DB00391,25,validation,[O-][N+]#N,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42195,42196,DB01595,DB00391,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42197,42198,DB01189,DB00391,25,validation,FC(F)OC(F)C(F)(F)F,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42209,42210,DB01558,DB00391,25,validation,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42211,42212,DB08922,DB00391,48,validation,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42222,42223,DB00206,DB00391,48,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42225,42226,DB04842,DB00391,48,validation,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42244,42245,DB00679,DB00391,48,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42246,42247,DB00628,DB00391,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42262,42263,DB09225,DB00391,48,validation,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42263,42264,DB00842,DB00391,25,validation,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42266,42267,DB01615,DB00391,48,validation,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42267,42268,DB01589,DB00391,25,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42270,42271,DB00962,DB00391,25,validation,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42279,42280,DB00228,DB00391,25,validation,FC(F)OC(F)(F)C(F)Cl,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42284,42285,DB00829,DB00391,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42289,42290,DB00696,DB00391,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42291,42292,DB01200,DB00391,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42292,42293,DB01253,DB00391,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42294,42295,DB00999,DB00391,25,validation,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42301,42302,DB00232,DB00391,25,validation,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42302,42303,DB00436,DB00391,25,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42303,42304,DB01035,DB00391,25,validation,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42305,42306,DB00524,DB00391,25,validation,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42307,42308,DB11730,DB00391,31,validation,CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(C=N3)N3CCNCC3)N=C2N1C1CCCC1,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42313,42314,DB06684,DB00391,25,validation,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42315,42316,DB06201,DB00391,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42323,42324,DB00998,DB00391,25,validation,CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42325,42326,DB06799,DB00391,25,validation,C1N2CN3CN1CN(C2)C3,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
42341,42342,DB00614,DB00422,61,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,COC(=O)C(C1CCCCN1)C1=CC=CC=C1
42343,42344,DB00752,DB00422,5,validation,NC1CC1C1=CC=CC=C1,COC(=O)C(C1CCCCN1)C1=CC=CC=C1
42350,42351,DB01370,DB00422,1,validation,[Al],COC(=O)C(C1CCCCN1)C1=CC=CC=C1
42358,42359,DB08938,DB00422,1,validation,[OH-].[Mg++].[Al+3].[O-]S([O-])(=O)=O,COC(=O)C(C1CCCCN1)C1=CC=CC=C1
42360,42361,DB01601,DB00422,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,COC(=O)C(C1CCCCN1)C1=CC=CC=C1
42378,42379,DB00333,DB00422,5,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,COC(=O)C(C1CCCCN1)C1=CC=CC=C1
42379,42380,DB01012,DB00422,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,COC(=O)C(C1CCCCN1)C1=CC=CC=C1
42392,42393,DB01264,DB00422,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,COC(=O)C(C1CCCCN1)C1=CC=CC=C1
42404,42405,DB00349,DB00422,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,COC(=O)C(C1CCCCN1)C1=CC=CC=C1
42408,42409,DB01129,DB00422,1,validation,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1,COC(=O)C(C1CCCCN1)C1=CC=CC=C1
42413,42414,DB08893,DB00422,5,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,COC(=O)C(C1CCCCN1)C1=CC=CC=C1
42418,42419,DB00857,DB00422,5,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,COC(=O)C(C1CCCCN1)C1=CC=CC=C1
42423,42424,DB00508,DB00422,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,COC(=O)C(C1CCCCN1)C1=CC=CC=C1
42442,42443,DB01239,DB00422,25,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,COC(=O)C(C1CCCCN1)C1=CC=CC=C1
42450,42451,DB00898,DB00422,25,validation,CCO,COC(=O)C(C1CCCCN1)C1=CC=CC=C1
42452,42453,DB04946,DB00422,25,validation,COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O,COC(=O)C(C1CCCCN1)C1=CC=CC=C1
42458,42459,DB13025,DB00422,25,validation,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O,COC(=O)C(C1CCCCN1)C1=CC=CC=C1
42462,42463,DB01621,DB00422,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1,COC(=O)C(C1CCCCN1)C1=CC=CC=C1
42466,42467,DB08806,DB00422,1,validation,CC(=O)OCC(=O)NCCCOC1=CC=CC(CN2CCCCC2)=C1,COC(=O)C(C1CCCCN1)C1=CC=CC=C1
42472,42473,DB09000,DB09352,40,validation,CC(CN(C)C)CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C#N,CC(N)CC1=CC=C(O)C=C1
42476,42477,DB09244,DB09352,61,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,CC(N)CC1=CC=C(O)C=C1
42480,42481,DB00614,DB09352,61,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CC(N)CC1=CC=C(O)C=C1
42481,42482,DB00752,DB09352,61,validation,NC1CC1C1=CC=CC=C1,CC(N)CC1=CC=C(O)C=C1
42484,42485,DB01626,DB09352,61,validation,CN(CC#C)CC1=CC=CC=C1,CC(N)CC1=CC=C(O)C=C1
42502,42503,DB00344,DB09352,79,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,CC(N)CC1=CC=C(O)C=C1
42503,42504,DB00543,DB09352,79,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,CC(N)CC1=CC=C(O)C=C1
42508,42509,DB01193,DB09352,25,validation,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1,CC(N)CC1=CC=C(O)C=C1
42514,42515,DB00477,DB09352,40,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CC(N)CC1=CC=C(O)C=C1
42517,42518,DB00470,DB09352,80,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CC(N)CC1=CC=C(O)C=C1
42533,42534,DB06216,DB09352,40,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,CC(N)CC1=CC=C(O)C=C1
42540,42541,DB01100,DB09352,40,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,CC(N)CC1=CC=C(O)C=C1
42549,42550,DB04946,DB09352,40,validation,COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O,CC(N)CC1=CC=C(O)C=C1
42550,42551,DB09225,DB09352,40,validation,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12,CC(N)CC1=CC=C(O)C=C1
42553,42554,DB01623,DB09352,40,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,CC(N)CC1=CC=C(O)C=C1
42554,42555,DB01615,DB09352,40,validation,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C,CC(N)CC1=CC=C(O)C=C1
42558,42559,DB06144,DB09352,40,validation,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2,CC(N)CC1=CC=C(O)C=C1
42560,42561,DB01403,DB09352,40,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,CC(N)CC1=CC=C(O)C=C1
42564,42565,DB00865,DB09352,25,validation,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1,CC(N)CC1=CC=C(O)C=C1
42565,42566,DB00668,DB09352,25,validation,CNC[C@H](O)C1=CC(O)=C(O)C=C1,CC(N)CC1=CC=C(O)C=C1
42571,42572,DB01608,DB09352,40,validation,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1,CC(N)CC1=CC=C(O)C=C1
42574,42575,DB01622,DB09352,40,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1,CC(N)CC1=CC=C(O)C=C1
42576,42577,DB00191,DB09352,25,validation,CC(C)(N)CC1=CC=CC=C1,CC(N)CC1=CC=C(O)C=C1
42578,42579,DB01288,DB09352,25,validation,CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1,CC(N)CC1=CC=C(O)C=C1
42582,42583,DB01064,DB09352,25,validation,CC(C)NCC(O)C1=CC(O)=C(O)C=C1,CC(N)CC1=CC=C(O)C=C1
42588,42589,DB00610,DB09352,25,validation,C[C@H](N)[C@H](O)C1=CC(O)=CC=C1,CC(N)CC1=CC=C(O)C=C1
42590,42591,DB01364,DB09352,25,validation,CN[C@@H](C)[C@H](O)C1=CC=CC=C1,CC(N)CC1=CC=C(O)C=C1
42602,42603,DB00805,DB01576,61,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,C[C@H](N)CC1=CC=CC=C1
42604,42605,DB01247,DB01576,61,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,C[C@H](N)CC1=CC=CC=C1
42620,42621,DB06723,DB01576,14,validation,[OH-].[OH-].[OH-].[Al+3],C[C@H](N)CC1=CC=CC=C1
42621,42622,DB13595,DB01576,14,validation,O.[Mg++].[Al+3].[Al+3].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-],C[C@H](N)CC1=CC=CC=C1
42622,42623,DB09281,DB01576,14,validation,[Mg++].[Mg++].[O-][Si](=O)O[Si]([O-])([O-])O[Si]([O-])=O,C[C@H](N)CC1=CC=CC=C1
42627,42628,DB01601,DB01576,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,C[C@H](N)CC1=CC=CC=C1
42629,42630,DB01118,DB01576,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,C[C@H](N)CC1=CC=CC=C1
42631,42632,DB09167,DB01576,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,C[C@H](N)CC1=CC=CC=C1
42633,42634,DB00932,DB01576,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,C[C@H](N)CC1=CC=CC=C1
42635,42636,DB00208,DB01576,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,C[C@H](N)CC1=CC=CC=C1
42642,42643,DB00543,DB01576,79,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,C[C@H](N)CC1=CC=CC=C1
42656,42657,DB01012,DB01576,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,C[C@H](N)CC1=CC=CC=C1
42657,42658,DB12332,DB01576,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,C[C@H](N)CC1=CC=CC=C1
42658,42659,DB00257,DB01576,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,C[C@H](N)CC1=CC=CC=C1
42661,42662,DB04871,DB01576,5,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,C[C@H](N)CC1=CC=CC=C1
42662,42663,DB00502,DB01576,5,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,C[C@H](N)CC1=CC=CC=C1
42663,42664,DB00246,DB01576,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,C[C@H](N)CC1=CC=CC=C1
42664,42665,DB00213,DB01576,1,validation,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,C[C@H](N)CC1=CC=CC=C1
42665,42666,DB04855,DB01576,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,C[C@H](N)CC1=CC=CC=C1
42669,42670,DB01264,DB01576,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,C[C@H](N)CC1=CC=CC=C1
42671,42672,DB00224,DB01576,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,C[C@H](N)CC1=CC=CC=C1
42679,42680,DB00283,DB01576,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,C[C@H](N)CC1=CC=CC=C1
42688,42689,DB04868,DB01576,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,C[C@H](N)CC1=CC=CC=C1
42697,42698,DB00857,DB01576,5,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,C[C@H](N)CC1=CC=CC=C1
42698,42699,DB09128,DB01576,40,validation,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1,C[C@H](N)CC1=CC=CC=C1
42700,42701,DB00734,DB01576,40,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,C[C@H](N)CC1=CC=CC=C1
42709,42710,DB09286,DB01576,40,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,C[C@H](N)CC1=CC=CC=C1
42710,42711,DB00850,DB01576,40,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,C[C@H](N)CC1=CC=CC=C1
42713,42714,DB06216,DB01576,40,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,C[C@H](N)CC1=CC=CC=C1
42721,42722,DB01239,DB01576,40,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,C[C@H](N)CC1=CC=CC=C1
42724,42725,DB01624,DB01576,40,validation,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,C[C@H](N)CC1=CC=CC=C1
42740,42741,DB09118,DB01576,5,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,C[C@H](N)CC1=CC=CC=C1
42745,42746,DB01608,DB01576,40,validation,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1,C[C@H](N)CC1=CC=CC=C1
42756,42757,DB00805,DB01577,61,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,CN[C@@H](C)CC1=CC=CC=C1
42758,42759,DB00182,DB01577,25,validation,CC(N)CC1=CC=CC=C1,CN[C@@H](C)CC1=CC=CC=C1
42768,42769,DB09245,DB01577,61,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CN[C@@H](C)CC1=CC=CC=C1
42775,42776,DB06723,DB01577,14,validation,[OH-].[OH-].[OH-].[Al+3],CN[C@@H](C)CC1=CC=CC=C1
42776,42777,DB13595,DB01577,14,validation,O.[Mg++].[Al+3].[Al+3].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-],CN[C@@H](C)CC1=CC=CC=C1
42778,42779,DB01377,DB01577,14,validation,O=[Mg],CN[C@@H](C)CC1=CC=CC=C1
42787,42788,DB09167,DB01577,34,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CN[C@@H](C)CC1=CC=CC=C1
42788,42789,DB00321,DB01577,34,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CN[C@@H](C)CC1=CC=CC=C1
42792,42793,DB00482,DB01577,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CN[C@@H](C)CC1=CC=CC=C1
42811,42812,DB06700,DB01577,34,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,CN[C@@H](C)CC1=CC=CC=C1
42815,42816,DB01012,DB01577,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,CN[C@@H](C)CC1=CC=CC=C1
42822,42823,DB00246,DB01577,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CN[C@@H](C)CC1=CC=CC=C1
42826,42827,DB00289,DB01577,61,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CN[C@@H](C)CC1=CC=CC=C1
42827,42828,DB01264,DB01577,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CN[C@@H](C)CC1=CC=CC=C1
42828,42829,DB06708,DB01577,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,CN[C@@H](C)CC1=CC=CC=C1
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42833,42834,DB00268,DB01577,5,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,CN[C@@H](C)CC1=CC=CC=C1
42842,42843,DB04868,DB01577,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CN[C@@H](C)CC1=CC=CC=C1
42843,42844,DB00477,DB01577,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CN[C@@H](C)CC1=CC=CC=C1
42853,42854,DB00450,DB01577,40,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CN[C@@H](C)CC1=CC=CC=C1
42856,42857,DB00486,DB01577,80,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CN[C@@H](C)CC1=CC=CC=C1
42861,42862,DB00409,DB01577,40,validation,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC,CN[C@@H](C)CC1=CC=CC=C1
42865,42866,DB00850,DB01577,40,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CN[C@@H](C)CC1=CC=CC=C1
42869,42870,DB04842,DB01577,40,validation,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1,CN[C@@H](C)CC1=CC=CC=C1
42870,42871,DB09224,DB01577,40,validation,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1,CN[C@@H](C)CC1=CC=CC=C1
42876,42877,DB01239,DB01577,40,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,CN[C@@H](C)CC1=CC=CC=C1
42877,42878,DB01238,DB01577,40,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CN[C@@H](C)CC1=CC=CC=C1
42879,42880,DB01624,DB01577,40,validation,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CN[C@@H](C)CC1=CC=CC=C1
42894,42895,DB01621,DB01577,40,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1,CN[C@@H](C)CC1=CC=CC=C1
42897,42898,DB00126,DB01577,8,validation,[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO,CN[C@@H](C)CC1=CC=CC=C1
42899,42900,DB00368,DB01577,25,validation,NC[C@H](O)C1=CC(O)=C(O)C=C1,CN[C@@H](C)CC1=CC=CC=C1
42918,42919,DB00867,DB01577,25,validation,C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1,CN[C@@H](C)CC1=CC=CC=C1
42934,42935,DB00805,DB01365,61,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,CNC(C)(C)CC1=CC=CC=C1
42935,42936,DB00182,DB01365,25,validation,CC(N)CC1=CC=CC=C1,CNC(C)(C)CC1=CC=CC=C1
42942,42943,DB00752,DB01365,61,validation,NC1CC1C1=CC=CC=C1,CNC(C)(C)CC1=CC=CC=C1
42945,42946,DB01626,DB01365,61,validation,CN(CC#C)CC1=CC=CC=C1,CNC(C)(C)CC1=CC=CC=C1
42948,42949,DB01370,DB01365,14,validation,[Al],CNC(C)(C)CC1=CC=CC=C1
42950,42951,DB06724,DB01365,14,validation,[Ca++].[O-]C([O-])=O,CNC(C)(C)CC1=CC=CC=C1
42958,42959,DB00421,DB01365,41,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O,CNC(C)(C)CC1=CC=CC=C1
42977,42978,DB01151,DB01365,85,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CNC(C)(C)CC1=CC=CC=C1
42988,42989,DB00363,DB01365,40,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CNC(C)(C)CC1=CC=CC=C1
42991,42992,DB00320,DB01365,61,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CNC(C)(C)CC1=CC=CC=C1
42994,42995,DB00450,DB01365,40,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CNC(C)(C)CC1=CC=CC=C1
42997,42998,DB00486,DB01365,80,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CNC(C)(C)CC1=CC=CC=C1
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43006,43007,DB00850,DB01365,40,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CNC(C)(C)CC1=CC=CC=C1
43008,43009,DB00206,DB01365,40,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CNC(C)(C)CC1=CC=CC=C1
43018,43019,DB01238,DB01365,40,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CNC(C)(C)CC1=CC=CC=C1
43019,43020,DB00679,DB01365,40,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,CNC(C)(C)CC1=CC=CC=C1
43027,43028,DB08815,DB01365,40,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,CNC(C)(C)CC1=CC=CC=C1
43032,43033,DB01618,DB01365,40,validation,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2,CNC(C)(C)CC1=CC=CC=C1
43033,43034,DB01614,DB01365,40,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,CNC(C)(C)CC1=CC=CC=C1
43036,43037,DB01403,DB01365,40,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,CNC(C)(C)CC1=CC=CC=C1
43039,43040,DB00353,DB01365,61,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,CNC(C)(C)CC1=CC=CC=C1
43041,43042,DB01200,DB01365,61,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CNC(C)(C)CC1=CC=CC=C1
43042,43043,DB01253,DB01365,61,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,CNC(C)(C)CC1=CC=CC=C1
43043,43044,DB00871,DB01365,25,validation,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1,CNC(C)(C)CC1=CC=CC=C1
43044,43045,DB00368,DB01365,25,validation,NC[C@H](O)C1=CC(O)=C(O)C=C1,CNC(C)(C)CC1=CC=CC=C1
43050,43051,DB01608,DB01365,40,validation,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1,CNC(C)(C)CC1=CC=CC=C1
43057,43058,DB00816,DB01365,25,validation,CC(C)NCC(O)C1=CC(O)=CC(O)=C1,CNC(C)(C)CC1=CC=CC=C1
43072,43073,DB01170,DB01365,8,validation,NC(N)=NCCN1CCCCCCC1,CNC(C)(C)CC1=CC=CC=C1
43074,43075,DB00142,DB01365,8,validation,N[C@@H](CCC(O)=O)C(O)=O,CNC(C)(C)CC1=CC=CC=C1
43076,43077,DB00805,DB01255,61,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN
43081,43082,DB01367,DB01255,61,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN
43097,43098,DB08938,DB01255,14,validation,[OH-].[Mg++].[Al+3].[O-]S([O-])(=O)=O,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN
43103,43104,DB00344,DB01255,79,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN
43110,43111,DB00246,DB01255,40,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN
43111,43112,DB00363,DB01255,40,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN
43113,43114,DB00420,DB01255,40,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN
43119,43120,DB00334,DB01255,40,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN
43127,43128,DB00433,DB01255,40,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN
43132,43133,DB01224,DB01255,40,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN
43133,43134,DB01267,DB01255,40,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN
43134,43135,DB06288,DB01255,40,validation,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN
43139,43140,DB00679,DB01255,40,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN
43147,43148,DB08815,DB01255,40,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN
43148,43149,DB00391,DB01255,40,validation,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN
43149,43150,DB01623,DB01255,40,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN
43156,43157,DB01403,DB01255,40,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN
43157,43158,DB00126,DB01255,8,validation,[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN
43176,43177,DB00780,DB00852,61,validation,NNCCC1=CC=CC=C1,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43178,43179,DB01367,DB00852,61,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43179,43180,DB00614,DB00852,61,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43182,43183,DB09241,DB00852,61,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43191,43192,DB13595,DB00852,14,validation,O.[Mg++].[Al+3].[Al+3].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-],CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43199,43200,DB00590,DB00852,41,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43200,43201,DB00421,DB00852,41,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43207,43208,DB00924,DB00852,34,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43219,43220,DB00344,DB00852,34,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43220,43221,DB00543,DB00852,34,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43234,43235,DB04896,DB00852,80,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43235,43236,DB00285,DB00852,80,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43242,43243,DB04871,DB00852,5,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43245,43246,DB04855,DB00852,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43249,43250,DB01264,DB00852,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43250,43251,DB06708,DB00852,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43253,43254,DB06603,DB00852,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43271,43272,DB01075,DB00852,5,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43277,43278,DB00734,DB00852,40,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43295,43296,DB01267,DB00852,40,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43299,43300,DB01239,DB00852,40,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43300,43301,DB01238,DB00852,40,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43307,43308,DB01356,DB00852,40,validation,[Li+],CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43311,43312,DB00391,DB00852,40,validation,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43319,43320,DB09118,DB00852,5,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43321,43322,DB00126,DB00852,8,validation,[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43330,43331,DB00668,DB00852,25,validation,CNC[C@H](O)C1=CC(O)=C(O)C=C1,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43333,43334,DB01144,DB00852,14,validation,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43343,43344,DB00388,DB00852,25,validation,CNC[C@H](O)C1=CC(O)=CC=C1,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43346,43347,DB00601,DB00852,61,validation,CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43355,43356,DB00723,DB00852,25,validation,COC1=CC(C(O)C(C)N)=C(OC)C=C1,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43358,43359,DB00988,DB00852,25,validation,NCCC1=CC(O)=C(O)C=C1,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1
43370,43371,DB00182,DB00865,25,validation,CC(N)CC1=CC=CC=C1,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43373,43374,DB00780,DB00865,61,validation,NNCCC1=CC=CC=C1,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43381,43382,DB09275,DB00865,14,validation,[K+].[K+].[K+].[Bi+3].OC(=O)CC(O)(CC([O-])=O)C(O)=O.OC(=O)CC(O)(CC([O-])=O)C(O)=O,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43386,43387,DB06723,DB00865,14,validation,[OH-].[OH-].[OH-].[Al+3],C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43397,43398,DB00312,DB00865,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43400,43401,DB00673,DB00865,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43402,43403,DB09280,DB00865,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43411,43412,DB00321,DB00865,34,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43424,43425,DB00176,DB00865,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43426,43427,DB00215,DB00865,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43428,43429,DB00458,DB00865,34,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43429,43430,DB00715,DB00865,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43437,43438,DB06700,DB00865,34,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43443,43444,DB00196,DB00865,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43444,43445,DB01319,DB00865,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43446,43447,DB08865,DB00865,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43448,43449,DB00582,DB00865,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43449,43450,DB01167,DB00865,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43456,43457,DB00502,DB00865,40,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43464,43465,DB00224,DB00865,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43474,43475,DB08873,DB00865,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43476,43477,DB00363,DB00865,40,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43479,43480,DB00477,DB00865,40,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43481,43482,DB00320,DB00865,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43489,43490,DB00334,DB00865,40,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43493,43494,DB00408,DB00865,40,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43495,43496,DB09286,DB00865,40,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43497,43498,DB00433,DB00865,40,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43502,43503,DB01224,DB00865,40,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43504,43505,DB06288,DB00865,40,validation,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43512,43513,DB00904,DB00865,40,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43525,43526,DB06144,DB00865,40,validation,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43530,43531,DB08912,DB00865,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43534,43535,DB01144,DB00865,14,validation,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43536,43537,DB08881,DB00865,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43537,43538,DB04572,DB00865,5,validation,S=P(N1CC1)(N1CC1)N1CC1,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43538,43539,DB09073,DB00865,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43548,43549,DB09042,DB00865,61,validation,CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43549,43550,DB00830,DB00865,25,validation,CC1NCCOC1C1=CC=CC=C1,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43550,43551,DB00397,DB00865,25,validation,C[C@@H](N)[C@@H](O)C1=CC=CC=C1,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43553,43554,DB00723,DB00865,25,validation,COC1=CC(C(O)C(C)N)=C(OC)C=C1,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43557,43558,DB08820,DB00865,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43559,43560,DB09048,DB00865,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
43568,43569,DB00496,DB00182,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,CC(N)CC1=CC=CC=C1
43570,43571,DB09244,DB00182,61,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,CC(N)CC1=CC=CC=C1
43575,43576,DB00752,DB00182,5,validation,NC1CC1C1=CC=CC=C1,CC(N)CC1=CC=CC=C1
43578,43579,DB03754,DB00182,14,validation,NC(CO)(CO)CO,CC(N)CC1=CC=CC=C1
43597,43598,DB09289,DB00182,25,validation,CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O,CC(N)CC1=CC=CC=C1
43598,43599,DB00208,DB00182,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CC(N)CC1=CC=CC=C1
43600,43601,DB00482,DB00182,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CC(N)CC1=CC=CC=C1
43601,43602,DB01175,DB00182,25,validation,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CC(N)CC1=CC=CC=C1
43607,43608,DB00543,DB00182,79,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,CC(N)CC1=CC=CC=C1
43615,43616,DB00715,DB00182,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,CC(N)CC1=CC=CC=C1
43621,43622,DB06700,DB00182,25,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,CC(N)CC1=CC=CC=C1
43628,43629,DB00243,DB00182,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,CC(N)CC1=CC=CC=C1
43630,43631,DB04871,DB00182,5,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,CC(N)CC1=CC=CC=C1
43636,43637,DB00951,DB00182,5,validation,NNC(=O)C1=CC=NC=C1,CC(N)CC1=CC=CC=C1
43637,43638,DB00289,DB00182,61,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CC(N)CC1=CC=CC=C1
43640,43641,DB00224,DB00182,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CC(N)CC1=CC=CC=C1
43648,43649,DB09291,DB00182,5,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC(N)CC1=CC=CC=C1
43650,43651,DB09039,DB00182,5,validation,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1,CC(N)CC1=CC=CC=C1
43654,43655,DB05812,DB00182,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CC(N)CC1=CC=CC=C1
43657,43658,DB04868,DB00182,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CC(N)CC1=CC=CC=C1
43661,43662,DB00338,DB00182,1,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,CC(N)CC1=CC=CC=C1
43665,43666,DB00503,DB00182,5,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CC(N)CC1=CC=CC=C1
43669,43670,DB00470,DB00182,80,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CC(N)CC1=CC=CC=C1
43676,43677,DB00831,DB00182,40,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CC(N)CC1=CC=CC=C1
43678,43679,DB00409,DB00182,40,validation,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC,CC(N)CC1=CC=CC=C1
43687,43688,DB09224,DB00182,40,validation,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1,CC(N)CC1=CC=CC=C1
43688,43689,DB01224,DB00182,40,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,CC(N)CC1=CC=CC=C1
43693,43694,DB01239,DB00182,40,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,CC(N)CC1=CC=CC=C1
43700,43701,DB00904,DB00182,40,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,CC(N)CC1=CC=CC=C1
43714,43715,DB01621,DB00182,40,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1,CC(N)CC1=CC=CC=C1
43719,43720,DB00488,DB00182,73,validation,CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C,CC(N)CC1=CC=CC=C1
43724,43725,DB01063,DB00182,40,validation,CC(=O)C1=CC=C2SC3=C(C=CC=C3)N(CCCN3CCN(CCO)CC3)C2=C1,CC(N)CC1=CC=CC=C1
43736,43737,DB06767,DB00182,8,validation,[NH4+].[Cl-],CC(N)CC1=CC=CC=C1
43741,43742,DB01247,DB00191,61,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CC(C)(N)CC1=CC=CC=C1
43749,43750,DB09245,DB00191,61,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CC(C)(N)CC1=CC=CC=C1
43764,43765,DB00321,DB00191,79,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CC(C)(N)CC1=CC=CC=C1
43767,43768,DB00344,DB00191,79,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,CC(C)(N)CC1=CC=CC=C1
43768,43769,DB00543,DB00191,79,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,CC(C)(N)CC1=CC=CC=C1
43772,43773,DB00458,DB00191,79,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CC(C)(N)CC1=CC=CC=C1
43776,43777,DB00363,DB00191,40,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CC(C)(N)CC1=CC=CC=C1
43784,43785,DB00486,DB00191,80,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CC(C)(N)CC1=CC=CC=C1
43797,43798,DB04842,DB00191,40,validation,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1,CC(C)(N)CC1=CC=CC=C1
43800,43801,DB01267,DB00191,40,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,CC(C)(N)CC1=CC=CC=C1
43807,43808,DB01624,DB00191,40,validation,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CC(C)(N)CC1=CC=CC=C1
43809,43810,DB00298,DB00191,40,validation,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1,CC(C)(N)CC1=CC=CC=C1
43811,43812,DB01356,DB00191,40,validation,[Li+],CC(C)(N)CC1=CC=CC=C1
43818,43819,DB13025,DB00191,40,validation,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O,CC(C)(N)CC1=CC=CC=C1
43819,43820,DB01618,DB00191,40,validation,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2,CC(C)(N)CC1=CC=CC=C1
43821,43822,DB06144,DB00191,40,validation,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2,CC(C)(N)CC1=CC=CC=C1
43830,43831,DB01622,DB00191,40,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1,CC(C)(N)CC1=CC=CC=C1
43832,43833,DB00601,DB00191,61,validation,CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1,CC(C)(N)CC1=CC=CC=C1
43844,43845,DB01247,DB00937,61,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CCN(CC)C(C)C(=O)C1=CC=CC=C1
43854,43855,DB09275,DB00937,14,validation,[K+].[K+].[K+].[Bi+3].OC(=O)CC(O)(CC([O-])=O)C(O)=O.OC(=O)CC(O)(CC([O-])=O)C(O)=O,CCN(CC)C(C)C(=O)C1=CC=CC=C1
43855,43856,DB03754,DB00937,14,validation,NC(CO)(CO)CO,CCN(CC)C(C)C(=O)C1=CC=CC=C1
43858,43859,DB06724,DB00937,14,validation,[Ca++].[O-]C([O-])=O,CCN(CC)C(C)C(=O)C1=CC=CC=C1
43865,43866,DB00924,DB00937,79,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CCN(CC)C(C)C(=O)C1=CC=CC=C1
43866,43867,DB09167,DB00937,79,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CCN(CC)C(C)C(=O)C1=CC=CC=C1
43876,43877,DB00502,DB00937,40,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CCN(CC)C(C)C(=O)C1=CC=CC=C1
43881,43882,DB09128,DB00937,40,validation,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1,CCN(CC)C(C)C(=O)C1=CC=CC=C1
43886,43887,DB00334,DB00937,40,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,CCN(CC)C(C)C(=O)C1=CC=CC=C1
43891,43892,DB08922,DB00937,40,validation,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O,CCN(CC)C(C)C(=O)C1=CC=CC=C1
43902,43903,DB00875,DB00937,40,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CCN(CC)C(C)C(=O)C1=CC=CC=C1
43912,43913,DB01356,DB00937,40,validation,[Li+],CCN(CC)C(C)C(=O)C1=CC=CC=C1
43915,43916,DB08815,DB00937,40,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,CCN(CC)C(C)C(=O)C1=CC=CC=C1
43924,43925,DB01403,DB00937,40,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,CCN(CC)C(C)C(=O)C1=CC=CC=C1
43928,43929,DB01608,DB00937,40,validation,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1,CCN(CC)C(C)C(=O)C1=CC=CC=C1
43931,43932,DB01622,DB00937,40,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1,CCN(CC)C(C)C(=O)C1=CC=CC=C1
43934,43935,DB01170,DB00937,8,validation,NC(N)=NCCN1CCCCCCC1,CCN(CC)C(C)C(=O)C1=CC=CC=C1
43941,43942,DB00477,DB09097,12,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,[H][C@]12C[C@@H](CN(CCC)[C@]1([H])CC1=CC=CC(O)=C1C2)NS(=O)(=O)N(CC)CC
43948,43949,DB00334,DB09097,12,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,[H][C@]12C[C@@H](CN(CCC)[C@]1([H])CC1=CC=CC(O)=C1C2)NS(=O)(=O)N(CC)CC
43949,43950,DB00831,DB09097,12,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,[H][C@]12C[C@@H](CN(CCC)[C@]1([H])CC1=CC=CC(O)=C1C2)NS(=O)(=O)N(CC)CC
43966,43967,DB01238,DB09097,12,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,[H][C@]12C[C@@H](CN(CCC)[C@]1([H])CC1=CC=CC(O)=C1C2)NS(=O)(=O)N(CC)CC
43968,43969,DB00623,DB09097,12,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,[H][C@]12C[C@@H](CN(CCC)[C@]1([H])CC1=CC=CC(O)=C1C2)NS(=O)(=O)N(CC)CC
43970,43971,DB00904,DB09097,12,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,[H][C@]12C[C@@H](CN(CCC)[C@]1([H])CC1=CC=CC(O)=C1C2)NS(=O)(=O)N(CC)CC
43971,43972,DB00298,DB09097,12,validation,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1,[H][C@]12C[C@@H](CN(CCC)[C@]1([H])CC1=CC=CC(O)=C1C2)NS(=O)(=O)N(CC)CC
43977,43978,DB01615,DB09097,12,validation,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C,[H][C@]12C[C@@H](CN(CCC)[C@]1([H])CC1=CC=CC(O)=C1C2)NS(=O)(=O)N(CC)CC
43978,43979,DB13025,DB09097,12,validation,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O,[H][C@]12C[C@@H](CN(CCC)[C@]1([H])CC1=CC=CC(O)=C1C2)NS(=O)(=O)N(CC)CC
43979,43980,DB01618,DB09097,12,validation,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2,[H][C@]12C[C@@H](CN(CCC)[C@]1([H])CC1=CC=CC(O)=C1C2)NS(=O)(=O)N(CC)CC
43985,43986,DB01608,DB09097,12,validation,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1,[H][C@]12C[C@@H](CN(CCC)[C@]1([H])CC1=CC=CC(O)=C1C2)NS(=O)(=O)N(CC)CC
43989,43990,DB09000,DB01071,49,validation,CC(CN(C)C)CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C#N,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
43992,43993,DB00496,DB01071,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
43993,43994,DB00182,DB01071,44,validation,CC(N)CC1=CC=CC=C1,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
43996,43997,DB09244,DB01071,44,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
44000,44001,DB00614,DB01071,44,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
44002,44003,DB00752,DB01071,44,validation,NC1CC1C1=CC=CC=C1,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
44005,44006,DB01626,DB01071,44,validation,CN(CC#C)CC1=CC=CC=C1,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
44008,44009,DB01601,DB01071,9,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
44013,44014,DB00208,DB01071,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
44019,44020,DB00176,DB01071,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
44025,44026,DB00501,DB01071,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
44026,44027,DB01104,DB01071,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
44028,44029,DB00264,DB01071,5,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
44033,44034,DB12332,DB01071,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
44041,44042,DB06595,DB01071,9,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
44051,44052,DB00199,DB01071,49,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
44066,44067,DB09238,DB01071,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
44071,44072,DB00450,DB01071,49,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
44075,44076,DB00334,DB01071,49,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
44078,44079,DB00409,DB01071,49,validation,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
44081,44082,DB09286,DB01071,49,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
44083,44084,DB00433,DB01071,49,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
44090,44091,DB06288,DB01071,49,validation,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
44092,44093,DB01100,DB01071,49,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
44103,44104,DB09225,DB01071,49,validation,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
44107,44108,DB01615,DB01071,49,validation,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
44113,44114,DB09118,DB01071,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
44116,44117,DB00353,DB01071,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
44124,44125,DB01577,DB01071,39,validation,CN[C@@H](C)CC1=CC=CC=C1,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
44125,44126,DB00852,DB01071,39,validation,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
44129,44130,DB01622,DB01071,49,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
44135,44136,DB01255,DB01071,39,validation,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
44140,44141,DB00182,DB09274,11,validation,CC(N)CC1=CC=CC=C1,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@@H](OC(=O)CCC(O)=O)[C@@H]2C)O4
44142,44143,DB01045,DB09274,11,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@@H](OC(=O)CCC(O)=O)[C@@H]2C)O4
44151,44152,DB00636,DB09274,11,validation,CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@@H](OC(=O)CCC(O)=O)[C@@H]2C)O4
44159,44160,DB00951,DB09274,11,validation,NNC(=O)C1=CC=NC=C1,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@@H](OC(=O)CCC(O)=O)[C@@H]2C)O4
44163,44164,DB01085,DB09274,11,validation,CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@@H](OC(=O)CCC(O)=O)[C@@H]2C)O4
44167,44168,DB01006,DB09274,11,validation,N#CC1=CC=C(C=C1)C(N1C=NC=N1)C1=CC=C(C=C1)C#N,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@@H](OC(=O)CCC(O)=O)[C@@H]2C)O4
44172,44173,DB06729,DB09274,11,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=NN1C1=CC=CC=C1,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@@H](OC(=O)CCC(O)=O)[C@@H]2C)O4
44177,44178,DB06148,DB00872,9,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44180,44181,DB01409,DB00872,9,validation,[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44190,44191,DB01154,DB00872,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44191,44192,DB01045,DB00872,9,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44192,44193,DB01320,DB00872,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44194,44195,DB00794,DB00872,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44209,44210,DB00705,DB00872,9,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44211,44212,DB06207,DB00872,9,validation,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44231,44232,DB00321,DB00872,9,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44249,44250,DB01175,DB00872,9,validation,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44254,44255,DB00602,DB00872,9,validation,CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)O[C@H](C[C@@H]1OC)O[C@H]1[C@@H](C)\C=C\C=C2/CO[C@@H]3[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]4C[C@@H](C\C=C1/C)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C4)[C@]23O.CC[C@@H](C)[C@H]1O[C@@]2(CC[C@@H]1C)O[C@@H]1C\C=C(C)\[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)C4)[C@@H](OC)C3)[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@@H](C1)C2)[C@]34O,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44255,44256,DB00472,DB00872,9,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44263,44264,DB00540,DB00872,9,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44276,44277,DB00636,DB00872,9,validation,CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44278,44279,DB00324,DB00872,9,validation,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44280,44281,DB00860,DB00872,9,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44288,44289,DB06176,DB00872,9,validation,[H]\C(C)=C1\N=C(O)[C@@]2([H])CSSCCC([H])=C([H])[C@]([H])(CC(O)=N[C@]([H])(C(C)C)C(O)=N2)OC(=O)[C@@]([H])(N=C1O)C(C)C,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44289,44290,DB00398,DB00872,9,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44293,44294,DB01380,DB00872,9,validation,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44297,44298,DB01708,DB00872,9,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@]([H])(O)CC[C@]12C,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44298,44299,DB00635,DB00872,9,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44305,44306,DB00263,DB00872,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44311,44312,DB06700,DB00872,9,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44313,44314,DB00912,DB00872,9,validation,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44319,44320,DB09204,DB00872,25,validation,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44320,44321,DB00285,DB00872,9,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44321,44322,DB04846,DB00872,9,validation,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44328,44329,DB00203,DB00872,9,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44330,44331,DB06267,DB00872,9,validation,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44333,44334,DB00333,DB00872,9,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44334,44335,DB01319,DB00872,9,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44336,44337,DB08865,DB00872,9,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44343,44344,DB00257,DB00872,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44351,44352,DB04855,DB00872,9,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44363,44364,DB00976,DB00872,9,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44368,44369,DB06636,DB00872,9,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44369,44370,DB00921,DB00872,9,validation,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44370,44371,DB01085,DB00872,9,validation,CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44371,44372,DB06414,DB00872,9,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44374,44375,DB00268,DB00872,9,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44399,44400,DB00169,DB00872,9,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44401,44402,DB00503,DB00872,9,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44404,44405,DB00857,DB00872,9,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44405,44406,DB00207,DB00872,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44410,44411,DB00656,DB00872,9,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44412,44413,DB00877,DB00872,9,validation,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44414,44415,DB06204,DB00872,25,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44416,44417,DB08883,DB00872,9,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44419,44420,DB01595,DB00872,9,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44431,44432,DB00593,DB00872,9,validation,CCC1(C)CC(=O)NC1=O,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44433,44434,DB06282,DB00872,9,validation,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44436,44437,DB00327,DB00872,9,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44440,44441,DB06216,DB00872,9,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44441,44442,DB00897,DB00872,9,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44449,44450,DB00899,DB00872,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44456,44457,DB00490,DB00872,9,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44459,44460,DB00904,DB00872,9,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44463,44464,DB00898,DB00872,9,validation,CCO,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44474,44475,DB01433,DB00872,25,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44476,44477,DB00844,DB00872,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44483,44484,DB00356,DB00872,9,validation,ClC1=CC2=C(OC(=O)N2)C=C1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44486,44487,DB00683,DB00872,9,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44488,44489,DB06144,DB00872,9,validation,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44490,44491,DB01621,DB00872,9,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44493,44494,DB00748,DB00872,9,validation,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44498,44499,DB00674,DB00872,9,validation,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44500,44501,DB00696,DB00872,9,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44508,44509,DB00808,DB00872,9,validation,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44512,44513,DB00714,DB00872,25,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44513,44514,DB06589,DB00872,9,validation,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44519,44520,DB01087,DB00872,9,validation,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44528,44529,DB01115,DB00872,9,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44531,44532,DB00401,DB00872,9,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44538,44539,DB01282,DB00872,25,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44544,44545,DB00883,DB00872,9,validation,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44546,44547,DB00584,DB00872,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44554,44555,DB08881,DB00872,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44562,44563,DB08877,DB00872,9,validation,N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44565,44566,DB06287,DB00872,9,validation,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44581,44582,DB00701,DB00872,9,validation,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44593,44594,DB00514,DB00872,9,validation,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44601,44602,DB01223,DB00872,9,validation,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44602,44603,DB00845,DB00872,9,validation,CC(C)N=C1C=C2N(C3=CC=C(Cl)C=C3)C3=C(C=CC=C3)N=C2C=C1NC1=CC=C(Cl)C=C1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44603,44604,DB02703,DB00872,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44604,44605,DB00869,DB00872,9,validation,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44622,44623,DB01396,DB00872,9,validation,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44625,44626,DB06403,DB00872,9,validation,COC([C@H](OC1=NC(C)=CC(C)=N1)C(O)=O)(C1=CC=CC=C1)C1=CC=CC=C1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44635,44636,DB09396,DB00872,9,validation,O.OS(=O)(=O)C1=CC2=CC=CC=C2C=C1.CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44644,44645,DB08828,DB00872,9,validation,CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44645,44646,DB12001,DB00872,9,validation,CCN1CCN(CC2=CC=C(NC3=NC=C(F)C(=N3)C3=CC(F)=C4N=C(C)N(C(C)C)C4=C3)N=C2)CC1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44650,44651,DB00530,DB00872,9,validation,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44656,44657,DB09262,DB00872,9,validation,CC1=NC=CN1CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44661,44662,DB00471,DB00872,9,validation,OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44666,44667,DB06626,DB00872,9,validation,[H]\C(=C(\[H])C1=CC=CC=N1)C1=C2C=CC(SC3=CC=CC=C3C(O)=NC)=CC2=NN1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44667,44668,DB12267,DB00872,8,validation,COC1=CC(=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)N1CCC(CC1)N1CCN(C)CC1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44676,44677,DB01126,DB00872,9,validation,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])NC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)NC1=CC(=CC=C1C(F)(F)F)C(F)(F)F,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44677,44678,DB08875,DB00872,9,validation,COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44678,44679,DB06155,DB00872,9,validation,CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(Cl)C=C1,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1
44691,44692,DB01036,DB00679,75,validation,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44697,44698,DB00908,DB00679,9,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44699,44700,DB01062,DB00679,9,validation,CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44702,44703,DB03754,DB00679,0,validation,NC(CO)(CO)CO,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44705,44706,DB06724,DB00679,0,validation,[Ca++].[O-]C([O-])=O,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44710,44711,DB01390,DB00679,0,validation,[Na+].OC([O-])=O,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44734,44735,DB01254,DB00679,75,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44745,44746,DB00751,DB00679,9,validation,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44747,44748,DB00208,DB00679,9,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44757,44758,DB01015,DB00679,75,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44766,44767,DB01142,DB00679,9,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44774,44775,DB01242,DB00679,9,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44783,44784,DB01241,DB00679,5,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44784,44785,DB01095,DB00679,9,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44787,44788,DB00997,DB00679,9,validation,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44788,44789,DB01177,DB00679,9,validation,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44792,44793,DB00104,DB00679,75,validation,[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44793,44794,DB00280,DB00679,31,validation,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44797,44798,DB01193,DB00679,9,validation,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44799,44800,DB01580,DB00679,9,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44805,44806,DB00834,DB00679,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44809,44810,DB00203,DB00679,9,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44821,44822,DB01026,DB00679,9,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44828,44829,DB00625,DB00679,9,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44833,44834,DB06708,DB00679,9,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44840,44841,DB01072,DB00679,75,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44841,44842,DB00872,DB00679,25,validation,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44844,44845,DB00448,DB00679,9,validation,CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44858,44859,DB05812,DB00679,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44859,44860,DB01129,DB00679,9,validation,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44868,44869,DB01191,DB00679,9,validation,CCN[C@@H](C)CC1=CC=CC(=C1)C(F)(F)F,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44873,44874,DB01075,DB00679,9,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44878,44879,DB00381,DB00679,9,validation,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44882,44883,DB00656,DB00679,75,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44892,44893,DB00450,DB00679,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44899,44900,DB00934,DB00679,75,validation,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44900,44901,DB01114,DB00679,49,validation,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44901,44902,DB00404,DB00679,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44906,44907,DB00206,DB00679,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44909,44910,DB00231,DB00679,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44912,44913,DB00753,DB00679,75,validation,FC(F)OC(Cl)C(F)(F)F,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44916,44917,DB00907,DB00679,9,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44920,44921,DB01356,DB00679,21,validation,[Li+],CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44928,44929,DB00949,DB00679,75,validation,NC(=O)OCC(COC(N)=O)C1=CC=CC=C1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44934,44935,DB00989,DB00679,9,validation,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44938,44939,DB00696,DB00679,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44951,44952,DB00218,DB00679,75,validation,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44954,44955,DB00529,DB00679,75,validation,OC(=O)P(O)(O)=O,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44955,44956,DB00014,DB00679,75,validation,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44958,44959,DB00983,DB00679,75,validation,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44964,44965,DB00714,DB00679,75,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44971,44972,DB05039,DB00679,75,validation,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44975,44976,DB00938,DB00679,75,validation,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44982,44983,DB00774,DB00679,25,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44986,44987,DB01115,DB00679,9,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44997,44998,DB01577,DB00679,9,validation,CN[C@@H](C)CC1=CC=CC=C1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
44998,44999,DB09292,DB00679,25,validation,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
45012,45013,DB00703,DB00679,9,validation,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
45014,45015,DB11730,DB00679,31,validation,CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(C=N3)N3CCNCC3)N=C2N1C1CCCC1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
45020,45021,DB00664,DB00679,9,validation,COC1=NC=CN=C1NS(=O)(=O)C1=CC=C(N)C=C1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
45021,45022,DB00205,DB00679,9,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
45024,45025,DB01206,DB00679,9,validation,ClCCN(N=O)C(=O)NC1CCCCC1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
45027,45028,DB00570,DB00679,9,validation,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
45028,45029,DB06287,DB00679,9,validation,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
45039,45040,DB01093,DB00679,9,validation,CS(C)=O,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
45045,45046,DB05381,DB00679,9,validation,NCCC1=CNC=N1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
45046,45047,DB00315,DB00679,25,validation,CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
45047,45048,DB00627,DB00679,9,validation,OC(=O)C1=CN=CC=C1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
45048,45049,DB00514,DB00679,9,validation,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
45049,45050,DB00998,DB00679,25,validation,CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
45050,45051,DB00250,DB00679,9,validation,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
45051,45052,DB00952,DB00679,25,validation,CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
45052,45053,DB00259,DB00679,9,validation,NC1=CC=C(C=C1)S(N)(=O)=O,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
45055,45056,DB08909,DB00679,9,validation,O=C(CCCC1=CC=CC=C1)OCC(COC(=O)CCCC1=CC=CC=C1)OC(=O)CCCC1=CC=CC=C1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
45059,45060,DB09049,DB00679,9,validation,COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC=C)[C@H]1O5,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
45067,45068,DB01609,DB00679,9,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
45070,45071,DB06819,DB00679,9,validation,OC(=O)CCCC1=CC=CC=C1,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
45073,45074,DB01426,DB00679,9,validation,CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@]44C[C@@H](C2[C@H]4O)N3[C@@H]1O,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
45078,45079,DB06148,DB06702,10,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45079,45080,DB00517,DB06702,25,validation,[Br-].CCCC(CCC)C(=O)O[C@H]1CC2CCC(C1)[N+]2(C)C,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45081,45082,DB00732,DB06702,25,validation,[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=CC2=C(C=C1OC)C(CC1=CC(OC)=C(OC)C=C1)[N+](C)(CCC(=O)OCCCCCOC(=O)CC[N+]1(C)CCC3=C(C=C(OC)C(OC)=C3)C1CC1=CC(OC)=C(OC)C=C1)CC2,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45082,45083,DB00810,DB06702,10,validation,OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1=CC=CC=C1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45094,45095,DB00572,DB06702,25,validation,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45095,45096,DB00940,DB06702,25,validation,CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45103,45104,DB00908,DB06702,10,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45116,45117,DB00804,DB06702,25,validation,CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45130,45131,DB01601,DB06702,10,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45132,45133,DB00598,DB06702,10,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45134,45135,DB01118,DB06702,10,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45136,45137,DB00675,DB06702,10,validation,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45174,45175,DB00398,DB06702,10,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45179,45180,DB00263,DB06702,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45189,45190,DB01580,DB06702,10,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45190,45191,DB01132,DB06702,10,validation,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45204,45205,DB00582,DB06702,10,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45205,45206,DB01167,DB06702,10,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45206,45207,DB09074,DB06702,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45210,45211,DB01026,DB06702,10,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45212,45213,DB01211,DB06702,10,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45220,45221,DB00289,DB06702,10,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45222,45223,DB00188,DB06702,10,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45227,45228,DB00976,DB06702,10,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45228,45229,DB06603,DB06702,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45231,45232,DB06636,DB06702,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45246,45247,DB00863,DB06702,10,validation,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45252,45253,DB08933,DB06702,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45253,45254,DB04868,DB06702,10,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45264,45265,DB01043,DB06702,12,validation,CC12CC3CC(C)(C1)CC(N)(C3)C2,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45272,45273,DB00557,DB06702,10,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45280,45281,DB01224,DB06702,10,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45283,45284,DB00679,DB06702,10,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45284,45285,DB00623,DB06702,10,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45292,45293,DB00950,DB06702,10,validation,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45303,45304,DB01245,DB06702,12,validation,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45309,45310,DB00772,DB06702,12,validation,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45326,45327,DB00528,DB06702,10,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45327,45328,DB01023,DB06702,10,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45328,45329,DB01074,DB06702,10,validation,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45338,45339,DB00613,DB06702,10,validation,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45341,45342,DB01005,DB06702,10,validation,NC(=O)NO,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45342,45343,DB00570,DB06702,10,validation,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45346,45347,DB00422,DB06702,10,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45355,45356,DB05381,DB06702,10,validation,NCCC1=CNC=N1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45357,45358,DB00514,DB06702,10,validation,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45359,45360,DB02701,DB06702,10,validation,NC(=O)C1=CC=CN=C1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45360,45361,DB00211,DB06702,10,validation,COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45376,45377,DB01609,DB06702,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45377,45378,DB04938,DB06702,10,validation,OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1)C(C)C
45415,45416,DB00784,DB01283,25,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1
45420,45421,DB06802,DB01283,25,validation,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1
45424,45425,DB00945,DB01283,25,validation,CC(=O)OC1=CC=CC=C1C(O)=O,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1
45428,45429,DB00586,DB01283,25,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1
45430,45431,DB00465,DB01283,25,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1
45449,45450,DB00500,DB01283,25,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1
45450,45451,DB00861,DB01283,25,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1
45454,45455,DB00227,DB01283,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1
45455,45456,DB00176,DB01283,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1
45456,45457,DB00215,DB01283,47,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1
45464,45465,DB01241,DB01283,5,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1
45476,45477,DB12332,DB01283,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1
45489,45490,DB00273,DB01283,5,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1
45492,45493,DB05812,DB01283,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1
45503,45504,DB09118,DB01283,5,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1
45504,45505,DB00691,DB01283,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1
45509,45510,DB00966,DB01283,25,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1
45511,45512,DB00796,DB01283,25,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1
45512,45513,DB00275,DB01283,25,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1
45530,45531,DB00205,DB01283,5,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1
45531,45532,DB00544,DB01283,5,validation,FC1=CNC(=O)NC1=O,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1
45533,45534,DB00322,DB01283,5,validation,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1
45534,45535,DB01032,DB01283,9,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1
45540,45541,DB00201,DB01283,5,validation,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1
45553,45554,DB01168,DB01097,25,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45554,45555,DB00375,DB01097,11,validation,ClCC1CO1.NCCNCCNCCNCCN,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45555,45556,DB00252,DB01097,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45561,45562,DB00238,DB01097,5,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45566,45567,DB00705,DB01097,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45567,45568,DB01118,DB01097,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45585,45586,DB12598,DB01097,25,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45588,45589,DB00461,DB01097,25,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45589,45590,DB08816,DB01097,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45598,45599,DB00500,DB01097,25,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45628,45629,DB00834,DB01097,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45630,45631,DB00203,DB01097,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45632,45633,DB00582,DB01097,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45635,45636,DB01026,DB01097,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45640,45641,DB06603,DB01097,25,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45642,45643,DB06414,DB01097,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45646,45647,DB00091,DB01097,25,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45649,45650,DB04868,DB01097,25,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45652,45653,DB09238,DB01097,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45653,45654,DB09120,DB01097,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45656,45657,DB00993,DB01097,25,validation,CN1C=NC(=C1SC1=NC=NC2=C1NC=N2)[N+]([O-])=O,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45657,45658,DB01196,DB01097,25,validation,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H],CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45662,45663,DB01041,DB01097,25,validation,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45669,45670,DB00440,DB01097,5,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45670,45671,DB06589,DB01097,25,validation,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45676,45677,DB00966,DB01097,25,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45678,45679,DB00275,DB01097,25,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45685,45686,DB09477,DB01097,25,validation,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45691,45692,DB00519,DB01097,25,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45715,45716,DB00544,DB01097,25,validation,FC1=CNC(=O)NC1=O,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45717,45719,DB00642,DB01097,25,validation,[H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(CCC2=CNC3=C2C(O)=NC(=N)N3)C=C1)C(O)=O,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45720,45722,DB06813,DB01097,25,validation,NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45729,45731,DB01005,DB01097,25,validation,NC(=O)NO,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45733,45735,DB00276,DB01097,25,validation,COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45734,45736,DB00570,DB01097,25,validation,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45736,45738,DB06287,DB01097,25,validation,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45740,45742,DB09073,DB01097,25,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45741,45743,DB00480,DB01097,25,validation,NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45746,45748,DB00309,DB01097,25,validation,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45753,45755,DB01032,DB01097,9,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45757,45759,DB00549,DB01097,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45761,45763,DB00277,DB01097,5,validation,CN1C2=C(NC=N2)C(=O)N(C)C1=O,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45775,45777,DB09330,DB01097,8,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
45776,45778,DB00821,DB00945,25,validation,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,CC(=O)OC1=CC=CC=C1C(O)=O
45778,45780,DB00252,DB00945,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CC(=O)OC1=CC=CC=C1C(O)=O
45792,45794,DB00688,DB00945,25,validation,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C,CC(=O)OC1=CC=CC=C1C(O)=O
45799,45801,DB00814,DB00945,25,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CC(=O)OC1=CC=CC=C1C(O)=O
45805,45807,DB05266,DB00945,25,validation,CC(C)C(=O)C1=C2C=CC=CN2N=C1C(C)C,CC(=O)OC1=CC=CC=C1C(O)=O
45808,45810,DB00374,DB00945,25,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,CC(=O)OC1=CC=CC=C1C(O)=O
45809,45811,DB01207,DB00945,25,validation,OC(=O)CCCCO\N=C(\C1=CN=CC=C1)C1=CC(=CC=C1)C(F)(F)F,CC(=O)OC1=CC=CC=C1C(O)=O
45819,45821,DB01097,DB00945,5,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC(=O)OC1=CC=CC=C1C(O)=O
45822,45824,DB08887,DB00945,25,validation,CCOC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC,CC(=O)OC1=CC=CC=C1C(O)=O
45851,45853,DB00337,DB00945,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,CC(=O)OC1=CC=CC=C1C(O)=O
45857,45859,DB00500,DB00945,25,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,CC(=O)OC1=CC=CC=C1C(O)=O
45871,45873,DB01095,DB00945,5,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,CC(=O)OC1=CC=CC=C1C(O)=O
45876,45878,DB00285,DB00945,47,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CC(=O)OC1=CC=CC=C1C(O)=O
45881,45883,DB00582,DB00945,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC(=O)OC1=CC=CC=C1C(O)=O
45883,45885,DB00257,DB00945,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CC(=O)OC1=CC=CC=C1C(O)=O
45888,45890,DB00224,DB00945,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CC(=O)OC1=CC=CC=C1C(O)=O
45897,45899,DB09198,DB00945,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CC(=O)OC1=CC=CC=C1C(O)=O
45905,45907,DB00966,DB00945,25,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,CC(=O)OC1=CC=CC=C1C(O)=O
45908,45910,DB00876,DB00945,25,validation,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O,CC(=O)OC1=CC=CC=C1C(O)=O
45910,45912,DB09279,DB00945,25,validation,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1,CC(=O)OC1=CC=CC=C1C(O)=O
45921,45923,DB00549,DB00945,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,CC(=O)OC1=CC=CC=C1C(O)=O
45926,45928,DB09449,DB00945,20,validation,[Na+].OP(O)([O-])=O,CC(=O)OC1=CC=CC=C1C(O)=O
45931,45933,DB00375,DB01600,0,validation,ClCC1CO1.NCCNCCNCCNCCN,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1
45945,45947,DB00870,DB01600,25,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1
45954,45956,DB00179,DB01600,25,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1
45959,45961,DB00586,DB01600,25,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1
45969,45971,DB00482,DB01600,25,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1
45970,45972,DB00605,DB01600,25,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1
45974,45976,DB00500,DB01600,25,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1
45976,45978,DB00991,DB01600,25,validation,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1
45982,45984,DB00275,DB01600,25,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1
45986,45988,DB09477,DB01600,25,validation,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1
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45992,45994,DB00519,DB01600,25,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1
45993,45995,DB01029,DB01600,25,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1
45998,46000,DB00881,DB01600,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1
46001,46003,DB01349,DB01600,25,validation,CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1
46002,46004,DB09295,DB01600,25,validation,FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OC2OC(=O)C3=CC=CC=C23)=CC=C1,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1
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46004,46006,DB01180,DB01600,25,validation,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1
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46016,46018,DB01201,DB00991,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1
46024,46026,DB00812,DB00991,25,validation,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1
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46034,46036,DB08976,DB00991,25,validation,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1
46051,46053,DB00554,DB00991,25,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1
46053,46055,DB00939,DB00991,25,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1
46059,46061,DB01015,DB00991,5,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1
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46082,46084,DB00622,DB00991,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1
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46091,46093,DB00440,DB00991,5,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1
46099,46101,DB00584,DB00991,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1
46105,46107,DB01197,DB00991,25,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1
46110,46112,DB00790,DB00991,25,validation,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1
46134,46136,DB00564,DB00936,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,OC(=O)C1=CC=CC=C1O
46135,46137,DB00794,DB00936,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,OC(=O)C1=CC=CC=C1O
46143,46145,DB09283,DB00936,25,validation,CCN(CC)C1=CC(C)=NC2=NC=NN12,OC(=O)C1=CC=CC=C1O
46162,46164,DB00775,DB00936,25,validation,CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O,OC(=O)C1=CC=CC=C1O
46164,46166,DB02709,DB00936,25,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,OC(=O)C1=CC=CC=C1O
46170,46172,DB08887,DB00936,25,validation,CCOC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC,OC(=O)C1=CC=CC=C1O
46172,46174,DB08814,DB00936,25,validation,CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(O)=O,OC(=O)C1=CC=CC=C1O
46178,46180,DB01166,DB00936,25,validation,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2,OC(=O)C1=CC=CC=C1O
46182,46184,DB00586,DB00936,25,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,OC(=O)C1=CC=CC=C1O
46184,46186,DB00712,DB00936,25,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,OC(=O)C1=CC=CC=C1O
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46220,46222,DB00625,DB00936,5,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,OC(=O)C1=CC=CC=C1O
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46235,46237,DB00275,DB00936,25,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,OC(=O)C1=CC=CC=C1O
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46239,46241,DB08822,DB00936,25,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1,OC(=O)C1=CC=CC=C1O
46243,46245,DB00544,DB00936,5,validation,FC1=CNC(=O)NC1=O,OC(=O)C1=CC=CC=C1O
46244,46246,DB01101,DB00936,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,OC(=O)C1=CC=CC=C1O
46246,46248,DB05219,DB00936,5,validation,OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2,OC(=O)C1=CC=CC=C1O
46259,46261,DB00908,DB01435,5,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46260,46262,DB00752,DB01435,5,validation,NC1CC1C1=CC=CC=C1,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46265,46267,DB01320,DB01435,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46277,46279,DB00705,DB01435,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46278,46280,DB01118,DB01435,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46292,46294,DB01399,DB01435,25,validation,OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46299,46301,DB00795,DB01435,25,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46308,46310,DB00210,DB01435,25,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46312,46314,DB00586,DB01435,25,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46314,46316,DB00465,DB01435,25,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46316,46318,DB08816,DB01435,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46323,46325,DB00936,DB01435,25,validation,OC(=O)C1=CC=CC=C1O,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46328,46330,DB00605,DB01435,25,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46329,46331,DB00343,DB01435,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46344,46346,DB00215,DB01435,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46348,46350,DB01149,DB01435,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46349,46351,DB00501,DB01435,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46354,46356,DB01095,DB01435,5,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46355,46357,DB00619,DB01435,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46361,46363,DB01263,DB01435,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46365,46367,DB01319,DB01435,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46377,46379,DB01026,DB01435,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46378,46380,DB04871,DB01435,5,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46381,46383,DB00213,DB01435,5,validation,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46382,46384,DB04855,DB01435,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CN1N(C(=O)C=C1C)C1=CC=CC=C1
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46405,46407,DB06697,DB01435,5,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46416,46418,DB08873,DB01435,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46419,46421,DB08933,DB01435,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46422,46424,DB00420,DB01435,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46424,46426,DB08893,DB01435,5,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46426,46428,DB00169,DB01435,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46431,46433,DB09198,DB01435,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46436,46438,DB00907,DB01435,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46440,46442,DB01403,DB01435,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46442,46444,DB00353,DB01435,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46455,46457,DB01340,DB01435,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46474,46476,DB00881,DB01435,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46487,46489,DB01685,DB01435,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46489,46491,DB01348,DB01435,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46490,46492,DB00277,DB01435,5,validation,CN1C2=C(NC=N2)C(=O)N(C)C1=O,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46492,46494,DB01349,DB01435,25,validation,CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46500,46502,DB08820,DB01435,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46501,46503,DB02703,DB01435,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46508,46510,DB01609,DB01435,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CN1N(C(=O)C=C1C)C1=CC=CC=C1
46510,46512,DB00375,DB00870,0,validation,ClCC1CO1.NCCNCCNCCNCCN,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1
46518,46520,DB00673,DB00870,6,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1
46520,46522,DB09280,DB00870,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1
46521,46523,DB00705,DB00870,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1
46522,46524,DB01118,DB00870,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1
46523,46525,DB00688,DB00870,25,validation,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1
46531,46533,DB00374,DB00870,25,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1
46532,46534,DB00784,DB00870,25,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1
46540,46542,DB00179,DB00870,25,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1
46549,46551,DB00554,DB00870,25,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1
46569,46571,DB00196,DB00870,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1
46573,46575,DB01026,DB00870,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1
46576,46578,DB00224,DB00870,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1
46582,46584,DB09238,DB00870,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1
46588,46590,DB09063,DB00870,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1
46590,46592,DB00966,DB00870,25,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1
46591,46593,DB01340,DB00870,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1
46595,46597,DB00584,DB00870,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1
46598,46600,DB00177,DB00870,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1
46601,46603,DB01197,DB00870,25,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1
46620,46622,DB09295,DB00870,25,validation,FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OC2OC(=O)C3=CC=CC=C23)=CC=C1,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1
46627,46629,DB09275,DB01024,0,validation,[K+].[K+].[K+].[Bi+3].OC(=O)CC(O)(CC([O-])=O)C(O)=O.OC(=O)CC(O)(CC([O-])=O)C(O)=O,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46637,46639,DB08938,DB01024,0,validation,[OH-].[Mg++].[Al+3].[O-]S([O-])(=O)=O,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46638,46640,DB00375,DB01024,8,validation,ClCC1CO1.NCCNCCNCCNCCN,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46639,46641,DB00415,DB01024,11,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46644,46646,DB01220,DB01024,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46652,46654,DB00749,DB01024,25,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46654,46656,DB00963,DB01024,25,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46655,46657,DB00870,DB01024,25,validation,CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46661,46663,DB00817,DB01024,8,validation,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46665,46667,DB00328,DB01024,25,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46666,46668,DB00179,DB01024,25,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46668,46670,DB00768,DB01024,25,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46674,46676,DB00712,DB01024,25,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46675,46677,DB00465,DB01024,25,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46681,46683,DB00554,DB01024,25,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46684,46686,DB00939,DB01024,25,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46685,46687,DB01059,DB01024,8,validation,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46686,46688,DB00482,DB01024,25,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46687,46689,DB00605,DB01024,25,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46693,46695,DB00500,DB01024,25,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46694,46696,DB01606,DB01024,11,validation,[H][C@@]12CC(=O)N1[C@@H](C(O)=O)[C@](C)(CN1C=CN=N1)S2(=O)=O,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46702,46704,DB01603,DB01024,11,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OC)C=CC=C1OC)C(O)=O,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46706,46708,DB09320,DB01024,11,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46712,46714,DB01137,DB01024,8,validation,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46727,46729,DB00577,DB01024,9,validation,CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1NC(N)=NC2=O,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46729,46731,DB00691,DB01024,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46731,46733,DB00966,DB01024,25,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46739,46741,DB09477,DB01024,25,validation,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46740,46742,DB00177,DB01024,25,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46741,46743,DB09279,DB01024,25,validation,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46744,46746,DB00492,DB01024,25,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46754,46756,DB06772,DB01024,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46758,46760,DB09295,DB01024,25,validation,FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OC2OC(=O)C3=CC=CC=C23)=CC=C1,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
46770,46772,DB00375,DB01401,0,validation,ClCC1CO1.NCCNCCNCCNCCN,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O
46771,46773,DB00688,DB01401,25,validation,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O
46772,46774,DB01024,DB01401,25,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O
46773,46775,DB00972,DB01401,25,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O
46776,46778,DB00814,DB01401,25,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O
46786,46788,DB08976,DB01401,25,validation,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O
46791,46793,DB00328,DB01401,25,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O
46793,46795,DB00945,DB01401,25,validation,CC(=O)OC1=CC=CC=C1C(O)=O,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O
46795,46797,DB00210,DB01401,25,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O
46799,46801,DB00465,DB01401,25,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O
46802,46804,DB01009,DB01401,25,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O
46804,46806,DB00936,DB01401,25,validation,OC(=O)C1=CC=CC=C1O,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O
46818,46820,DB00796,DB01401,25,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O
46821,46823,DB00584,DB01401,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O
46823,46825,DB09477,DB01401,25,validation,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O
46828,46830,DB00492,DB01401,25,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O
46829,46831,DB00519,DB01401,25,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O
46830,46832,DB01029,DB01401,25,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O
46833,46835,DB00178,DB01401,25,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O
46838,46840,DB01349,DB01401,25,validation,CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O
46842,46844,DB09285,DB01401,25,validation,FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OCCN2CCOCC2)=CC=C1,[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O
46845,46847,DB00821,DB01050,25,validation,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
46869,46871,DB00573,DB01050,25,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
46871,46873,DB00744,DB01050,25,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
46875,46877,DB00784,DB01050,25,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
46880,46882,DB09167,DB01050,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
46884,46886,DB00179,DB01050,25,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
46888,46890,DB00586,DB01050,25,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
46889,46891,DB00712,DB01050,25,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
46895,46897,DB01009,DB01050,25,validation,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
46898,46900,DB00939,DB01050,25,validation,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
46900,46902,DB00482,DB01050,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
46911,46913,DB00359,DB01050,5,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
46915,46917,DB00501,DB01050,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
46918,46920,DB01104,DB01050,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
46920,46922,DB01095,DB01050,5,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
46933,46935,DB00625,DB01050,5,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
46935,46937,DB00951,DB01050,5,validation,NNC(=O)C1=CC=NC=C1,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
46940,46942,DB00622,DB01050,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
46943,46945,DB06413,DB01050,5,validation,NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
46947,46949,DB04868,DB01050,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
46951,46953,DB09120,DB01050,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
46953,46955,DB00745,DB01050,5,validation,NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
46955,46957,DB09118,DB01050,5,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
46956,46958,DB01259,DB01050,5,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
46959,46961,DB00440,DB01050,5,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
46964,46966,DB01340,DB01050,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
46974,46976,DB01197,DB01050,25,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
46979,46981,DB00790,DB01050,25,validation,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
46986,46988,DB01101,DB01050,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
46987,46989,DB00322,DB01050,5,validation,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
46990,46992,DB00549,DB01050,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
47008,47010,DB00573,DB01397,25,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O
47009,47011,DB00749,DB01397,25,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O
47031,47033,DB00461,DB01397,25,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O
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47139,47141,DB01397,DB01399,25,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O
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47250,47252,DB00177,DB00861,25,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1
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47258,47260,DB09449,DB00861,20,validation,[Na+].OP(O)([O-])=O,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1
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47267,47269,DB00908,DB00972,5,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
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47394,47396,DB00648,DB00972,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47406,47408,DB04855,DB00972,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47413,47415,DB00188,DB00972,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47418,47420,DB00976,DB00972,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47419,47421,DB04953,DB00972,53,validation,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47422,47424,DB01072,DB00972,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47426,47428,DB00199,DB00972,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47435,47437,DB09119,DB00972,5,validation,CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47439,47441,DB01129,DB00972,5,validation,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47440,47442,DB08873,DB00972,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47444,47446,DB04868,DB00972,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47449,47451,DB00338,DB00972,5,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47451,47453,DB09238,DB00972,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47453,47455,DB01075,DB00972,53,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47468,47470,DB00241,DB00972,53,validation,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47475,47477,DB06690,DB00972,53,validation,[O-][N+]#N,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47478,47480,DB00734,DB00972,53,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47483,47485,DB01463,DB00972,53,validation,CCNC1C2CCC(C2)C1C1=CC=CC=C1,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47485,47487,DB01068,DB00972,53,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47500,47502,DB00933,DB00972,53,validation,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47501,47503,DB08987,DB00972,53,validation,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47503,47505,DB05246,DB00972,53,validation,CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47506,47508,DB00404,DB00972,53,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47513,47515,DB00593,DB00972,53,validation,CCC1(C)CC(=O)NC1=O,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47514,47516,DB00807,DB00972,53,validation,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47515,47517,DB00801,DB00972,53,validation,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47523,47525,DB00423,DB00972,53,validation,COC1=CC=CC=C1OCC(O)COC(N)=O,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47524,47526,DB00327,DB00972,53,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47526,47528,DB04841,DB00972,53,validation,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47528,47530,DB09071,DB00972,53,validation,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47530,47532,DB00341,DB00972,53,validation,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47537,47539,DB00897,DB00972,53,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47544,47546,DB00231,DB00972,53,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47546,47548,DB00906,DB00972,53,validation,CC1=C(SC=C1)C(=CCCN1CCC[C@H](C1)C(O)=O)C1=C(C)C=CS1,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47549,47551,DB09224,DB00972,53,validation,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47551,47553,DB01224,DB00972,53,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47553,47555,DB00292,DB00972,53,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47561,47563,DB01106,DB00972,53,validation,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47562,47564,DB01100,DB00972,53,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47566,47568,DB01221,DB00972,53,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47567,47569,DB01567,DB00972,53,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47570,47572,DB01239,DB00972,53,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47572,47574,DB00623,DB00972,53,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47578,47580,DB00490,DB00972,53,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47580,47582,DB00907,DB00972,53,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47584,47586,DB00189,DB00972,53,validation,[H]C(Cl)=CC(O)(CC)C#C,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47587,47589,DB00985,DB00972,53,validation,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47594,47596,DB00818,DB00972,53,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47598,47600,DB13872,DB00972,53,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47604,47606,DB08815,DB00972,53,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47606,47608,DB00395,DB00972,53,validation,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47612,47614,DB01589,DB00972,53,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47613,47615,DB00281,DB00972,53,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47622,47624,DB00454,DB00972,53,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47624,47626,DB00323,DB00972,53,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47625,47627,DB11609,DB00972,53,validation,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47628,47630,DB00497,DB00972,53,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47631,47633,DB00356,DB00972,53,validation,ClC1=CC2=C(OC(=O)N2)C=C1,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47638,47640,DB00683,DB00972,53,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47641,47643,DB06144,DB00972,53,validation,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47644,47646,DB00980,DB00972,53,validation,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47652,47654,DB01159,DB00972,53,validation,FC(F)(F)C(Cl)Br,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47658,47660,DB01253,DB00972,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47660,47662,DB00691,DB00972,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47662,47664,DB00440,DB00972,5,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47663,47665,DB09063,DB00972,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47676,47678,DB00876,DB00972,25,validation,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47678,47680,DB00177,DB00972,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47690,47692,DB08881,DB00972,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47693,47695,DB01101,DB00972,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47703,47705,DB01255,DB00972,39,validation,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47704,47706,DB00379,DB00972,5,validation,CC(N)COC1=C(C)C=CC=C1C,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
47728,47730,DB04839,DB00972,8,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
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47731,47733,DB00821,DB01009,25,validation,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1
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47736,47738,DB00564,DB01009,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1
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47801,47803,DB01026,DB01009,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1
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47831,47833,DB00519,DB01009,25,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1
47834,47836,DB00790,DB01009,25,validation,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1
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47881,47883,DB00482,DB00939,25,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1
47883,47885,DB00337,DB00939,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1
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47906,47908,DB00790,DB00939,25,validation,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1
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47919,47921,DB11315,DB08897,44,validation,C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,OC(C(=O)O[C@H]1C[N+]2(CCCOC3=CC=CC=C3)CCC1CC2)(C1=CC=CS1)C1=CC=CS1
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47927,47929,DB00332,DB08897,44,validation,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C,OC(C(=O)O[C@H]1C[N+]2(CCCOC3=CC=CC=C3)CCC1CC2)(C1=CC=CS1)C1=CC=CS1
47928,47930,DB00805,DB08897,12,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,OC(C(=O)O[C@H]1C[N+]2(CCCOC3=CC=CC=C3)CCC1CC2)(C1=CC=CS1)C1=CC=CS1
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47939,47941,DB00940,DB08897,44,validation,CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12,OC(C(=O)O[C@H]1C[N+]2(CCCOC3=CC=CC=C3)CCC1CC2)(C1=CC=CS1)C1=CC=CS1
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47944,47946,DB00747,DB08897,44,validation,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,OC(C(=O)O[C@H]1C[N+]2(CCCOC3=CC=CC=C3)CCC1CC2)(C1=CC=CS1)C1=CC=CS1
47951,47953,DB00376,DB08897,44,validation,OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1,OC(C(=O)O[C@H]1C[N+]2(CCCOC3=CC=CC=C3)CCC1CC2)(C1=CC=CS1)C1=CC=CS1
47956,47958,DB00809,DB08897,44,validation,CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1,OC(C(=O)O[C@H]1C[N+]2(CCCOC3=CC=CC=C3)CCC1CC2)(C1=CC=CS1)C1=CC=CS1
47960,47962,DB00979,DB08897,44,validation,CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1,OC(C(=O)O[C@H]1C[N+]2(CCCOC3=CC=CC=C3)CCC1CC2)(C1=CC=CS1)C1=CC=CS1
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47971,47973,DB01057,DB08897,12,validation,CCOP(=O)(OCC)SCC[N+](C)(C)C,OC(C(=O)O[C@H]1C[N+]2(CCCOC3=CC=CC=C3)CCC1CC2)(C1=CC=CS1)C1=CC=CS1
47974,47976,DB01010,DB08897,12,validation,CC[N+](C)(C)C1=CC(O)=CC=C1,OC(C(=O)O[C@H]1C[N+]2(CCCOC3=CC=CC=C3)CCC1CC2)(C1=CC=CS1)C1=CC=CS1
47982,47984,DB06148,DB09076,44,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21,OC(C1=CC=CC=C1)(C1=CC=CC=C1)C12CC[N+](CCOCC3=CC=CC=C3)(CC1)CC2
47984,47986,DB01090,DB09076,44,validation,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,OC(C1=CC=CC=C1)(C1=CC=CC=C1)C12CC[N+](CCOCC3=CC=CC=C3)(CC1)CC2
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48057,48059,DB04871,DB09076,5,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,OC(C1=CC=CC=C1)(C1=CC=CC=C1)C12CC[N+](CCOCC3=CC=CC=C3)(CC1)CC2
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48095,48097,DB00989,DB09076,12,validation,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C,OC(C1=CC=CC=C1)(C1=CC=CC=C1)C12CC[N+](CCOCC3=CC=CC=C3)(CC1)CC2
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48102,48104,DB00545,DB09076,12,validation,CN(C)C(=O)OC1=C[N+](C)=CC=C1,OC(C1=CC=CC=C1)(C1=CC=CC=C1)C12CC[N+](CCOCC3=CC=CC=C3)(CC1)CC2
48113,48115,DB00462,DB01409,44,validation,[Br-].[H][C@]12C[C@@H](C[C@@]([H])(C3OC13)[N+]2(C)C)OC(=O)[C@H](CO)C1=CC=CC=C1,[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1
48116,48118,DB00332,DB01409,44,validation,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C,[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1
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48129,48131,DB00782,DB01409,44,validation,CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12)C(C)C,[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1
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48190,48192,DB01104,DB01409,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1
48194,48196,DB00285,DB01409,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1
48206,48208,DB00582,DB01409,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1
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48212,48214,DB01026,DB01409,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1
48220,48222,DB00951,DB01409,5,validation,NNC(=O)C1=CC=NC=C1,[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1
48223,48225,DB00188,DB01409,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1
48226,48228,DB00224,DB01409,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1
48229,48231,DB06603,DB01409,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1
48234,48236,DB00268,DB01409,5,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1
48241,48243,DB00349,DB01409,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1
48244,48246,DB05812,DB01409,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1
48248,48250,DB08933,DB01409,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1
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48274,48276,DB01400,DB01409,12,validation,CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C,[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1
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48277,48279,DB00944,DB01409,12,validation,CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C,[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1
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48375,48377,DB00209,DB09290,55,validation,[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1)[N+]21CCCC1,CN1C=C(C(=O)[C@@H]2CCC3=C(C2)N=CN3)C2=C1C=CC=C2
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48386,48388,DB01173,DB09290,55,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C,CN1C=C(C(=O)[C@@H]2CCC3=C(C2)N=CN3)C2=C1C=CC=C2
48387,48389,DB01337,DB09290,55,validation,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1,CN1C=C(C(=O)[C@@H]2CCC3=C(C2)N=CN3)C2=C1C=CC=C2
48397,48399,DB01466,DB09290,55,validation,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CN1C=C(C(=O)[C@@H]2CCC3=C(C2)N=CN3)C2=C1C=CC=C2
48400,48402,DB00295,DB09290,55,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CN1C=C(C(=O)[C@@H]2CCC3=C(C2)N=CN3)C2=C1C=CC=C2
48402,48404,DB01551,DB09290,55,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,CN1C=C(C(=O)[C@@H]2CCC3=C(C2)N=CN3)C2=C1C=CC=C2
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48420,48422,DB00956,DB09290,55,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,CN1C=C(C(=O)[C@@H]2CCC3=C(C2)N=CN3)C2=C1C=CC=C2
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48426,48428,DB00462,DB09272,55,validation,[Br-].[H][C@]12C[C@@H](C[C@@]([H])(C3OC13)[N+]2(C)C)OC(=O)[C@H](CO)C1=CC=CC=C1,COC1=CC=C(CN([C@@H](C)C2=NC(=CN2)C2=CC=CC=C2)C(=O)[C@@H](N)CC2=C(C)C=C(C=C2C)C(N)=O)C=C1C(O)=O
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48451,48453,DB00483,DB09272,55,validation,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC,COC1=CC=C(CN([C@@H](C)C2=NC(=CN2)C2=CC=CC=C2)C(=O)[C@@H](N)CC2=C(C)C=C(C=C2C)C(N)=O)C=C1C(O)=O
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48493,48495,DB01192,DB09272,55,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,COC1=CC=C(CN([C@@H](C)C2=NC(=CN2)C2=CC=CC=C2)C(=O)[C@@H](N)CC2=C(C)C=C(C=C2C)C(N)=O)C=C1C(O)=O
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48509,48511,DB00517,DB11609,25,validation,[Br-].CCCC(CCC)C(=O)O[C@H]1CC2CCC(C1)[N+]2(C)C,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48510,48512,DB01090,DB11609,25,validation,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48527,48529,DB00782,DB11609,25,validation,CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12)C(C)C,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48530,48532,DB09076,DB11609,25,validation,OC(C1=CC=CC=C1)(C1=CC=CC=C1)C12CC[N+](CCOCC3=CC=CC=C3)(CC1)CC2,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48537,48539,DB00657,DB11609,25,validation,CNC1(C)C2CCC(C2)C1(C)C,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48541,48543,DB00986,DB11609,25,validation,[H][C@@]1(CC[N+](C)(C)C1)OC(=O)[C@@](O)(C1CCCC1)C1=CC=CC=C1,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48544,48546,DB00392,DB11609,25,validation,CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48546,48548,DB01337,DB11609,25,validation,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48548,48550,DB00979,DB11609,25,validation,CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48551,48553,DB01154,DB11609,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48553,48555,DB01174,DB11609,25,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48556,48558,DB01351,DB11609,25,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48561,48563,DB01437,DB11609,25,validation,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48562,48564,DB00924,DB11609,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48571,48573,DB00502,DB11609,25,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48576,48578,DB01075,DB11609,25,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48580,48582,DB09068,DB11609,25,validation,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48583,48585,DB01440,DB11609,25,validation,OCCCC([O-])=O,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48585,48587,DB00611,DB11609,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48587,48589,DB00470,DB11609,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48600,48602,DB00892,DB11609,25,validation,CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
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48611,48613,DB00404,DB11609,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48612,48614,DB00409,DB11609,25,validation,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48617,48619,DB08922,DB11609,25,validation,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48618,48620,DB00807,DB11609,25,validation,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48620,48622,DB00802,DB11609,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48622,48624,DB01551,DB11609,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48625,48627,DB09286,DB11609,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48635,48637,DB00708,DB11609,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48638,48640,DB01353,DB11609,25,validation,CCCCC1(CC)C(=O)NC(=O)NC1=O,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48639,48641,DB00231,DB11609,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48641,48643,DB01161,DB11609,25,validation,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48643,48645,DB09224,DB11609,25,validation,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48655,48657,DB01100,DB11609,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48658,48660,DB01221,DB11609,25,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48660,48662,DB09342,DB11609,25,validation,CCCOC1=CC(N)=CC=C1C(=O)OCCN(CC)CC,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48666,48668,DB01192,DB11609,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48667,48669,DB01624,DB11609,25,validation,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
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48679,48681,DB00818,DB11609,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48684,48686,DB00842,DB11609,25,validation,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
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48690,48692,DB01587,DB11609,25,validation,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
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48699,48701,DB01002,DB11609,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
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48720,48722,DB00852,DB11609,43,validation,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48721,48723,DB08881,DB11609,31,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48722,48724,DB01608,DB11609,66,validation,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48726,48728,DB00191,DB11609,43,validation,CC(C)(N)CC1=CC=CC=C1,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48730,48732,DB06201,DB11609,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
48736,48738,DB11315,DB00802,25,validation,C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
48739,48741,DB01090,DB00802,25,validation,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
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48758,48760,DB09300,DB00802,25,validation,CCCC[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
48768,48770,DB01367,DB00802,54,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
48769,48771,DB00209,DB00802,25,validation,[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1)[N+]21CCCC1,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
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48774,48776,DB00657,DB00802,25,validation,CNC1(C)C2CCC(C2)C1(C)C,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
48784,48786,DB00340,DB00802,25,validation,CN1CCCC(CC2C3=CC=CC=C3SC3=CC=CC=C23)C1,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
48792,48794,DB01320,DB00802,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
48793,48795,DB00564,DB00802,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
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48797,48799,DB00238,DB00802,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
48800,48802,DB00418,DB00802,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
48803,48805,DB00474,DB00802,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
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48811,48813,DB00208,DB00802,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
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48841,48843,DB00246,DB00802,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
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48854,48856,DB00199,DB00802,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
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48880,48882,DB00404,DB00802,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
48885,48887,DB00371,DB00802,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
48886,48888,DB00433,DB00802,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
48891,48893,DB00652,DB00802,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
48894,48896,DB00623,DB00802,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
48898,48900,DB00454,DB00802,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
48900,48902,DB00475,DB00802,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
48904,48906,DB09118,DB00802,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
48906,48908,DB08864,DB00802,8,validation,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
48908,48910,DB01321,DB00802,9,validation,CO[C@H]1[C@H](OC(=O)C)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)CC(C)C)[C@](C)(O)C2)[C@H](N(C)C)[C@H]1O,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
48914,48916,DB09073,DB00802,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
48915,48917,DB01608,DB00802,66,validation,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
48927,48929,DB08820,DB00802,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
48935,48937,DB09296,DB00802,9,validation,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC1=CC=C(C=C1)[C@@H]1CC[C@H](N1C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)C=C1,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
48937,48939,DB01609,DB00802,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
48944,48946,DB00462,DB06204,25,validation,[Br-].[H][C@]12C[C@@H](C[C@@]([H])(C3OC13)[N+]2(C)C)OC(=O)[C@H](CO)C1=CC=CC=C1,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1
48946,48948,DB00810,DB06204,25,validation,OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1=CC=CC=C1,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1
48947,48949,DB00332,DB06204,25,validation,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1
48952,48954,DB00219,DB06204,25,validation,CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1
48953,48955,DB01339,DB06204,25,validation,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CCCCC1)[N+]1(C)CCCCC1,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1
48956,48958,DB00572,DB06204,25,validation,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1
48958,48960,DB09300,DB06204,25,validation,CCCC[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1
48962,48964,DB09076,DB06204,25,validation,OC(C1=CC=CC=C1)(C1=CC=CC=C1)C12CC[N+](CCOCC3=CC=CC=C3)(CC1)CC2,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1
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48972,48974,DB00986,DB06204,25,validation,[H][C@@]1(CC[N+](C)(C)C1)OC(=O)[C@@](O)(C1CCCC1)C1=CC=CC=C1,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1
48981,48983,DB00804,DB06204,25,validation,CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1
48992,48994,DB00932,DB06204,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1
49012,49014,DB01104,DB06204,25,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1
49017,49019,DB00285,DB06204,25,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1
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49678,49680,DB00502,DB01209,25,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N
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49752,49754,DB00490,DB01209,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N
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49755,49757,DB00996,DB01209,25,validation,NCC1(CC(O)=O)CCCCC1,[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N
49769,49771,DB00281,DB01209,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N
49779,49781,DB01081,DB01209,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N
49781,49783,DB00228,DB01209,25,validation,FC(F)OC(F)(F)C(F)Cl,[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N
49782,49784,DB00854,DB01209,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N
49797,49799,DB09352,DB01209,43,validation,CC(N)CC1=CC=C(O)C=C1,[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N
49802,49804,DB00704,DB01209,12,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=O,[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N
49815,49817,DB01409,DB00611,25,validation,[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1
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49828,49830,DB09076,DB00611,25,validation,OC(C1=CC=CC=C1)(C1=CC=CC=C1)C12CC[N+](CCOCC3=CC=CC=C3)(CC1)CC2,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1
49829,49831,DB01199,DB00611,25,validation,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1
49842,49844,DB00809,DB00611,25,validation,CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1
49847,49849,DB00804,DB00611,25,validation,CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1
49848,49850,DB00564,DB00611,25,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1
49853,49855,DB00193,DB00611,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1
49863,49865,DB06204,DB00611,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1
49864,49866,DB08883,DB00611,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1
49865,49867,DB00470,DB00611,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1
49871,49873,DB00334,DB00611,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1
49876,49878,DB00318,DB00611,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1
49880,49882,DB00206,DB00611,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1
49881,49883,DB00237,DB00611,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1
49890,49892,DB01577,DB00611,43,validation,CN[C@@H](C)CC1=CC=CC=C1,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1
49897,49899,DB00191,DB00611,43,validation,CC(C)(N)CC1=CC=CC=C1,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1
49899,49901,DB09352,DB00611,43,validation,CC(N)CC1=CC=C(O)C=C1,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1
49907,49909,DB11315,DB01192,25,validation,C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
49910,49912,DB01090,DB01192,25,validation,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
49926,49928,DB00782,DB01192,25,validation,CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12)C(C)C,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
49932,49934,DB00209,DB01192,25,validation,[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1)[N+]21CCCC1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
49938,49940,DB01062,DB01192,25,validation,CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
49945,49947,DB00979,DB01192,25,validation,CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
49950,49952,DB01045,DB01192,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
49953,49955,DB00794,DB01192,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
49957,49959,DB01201,DB01192,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
49958,49960,DB00673,DB01192,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
49962,49964,DB09280,DB01192,6,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
49964,49966,DB00705,DB01192,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
49966,49968,DB00924,DB01192,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
49975,49977,DB00476,DB01192,5,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
49976,49978,DB00472,DB01192,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
49990,49992,DB00193,DB01192,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
49993,49995,DB00230,DB01192,13,validation,CC(C)C[C@H](CN)CC(O)=O,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50007,50009,DB01012,DB01192,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50011,50013,DB12332,DB01192,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50023,50025,DB00289,DB01192,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50025,50027,DB00188,DB01192,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50031,50033,DB06603,DB01192,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50032,50034,DB09054,DB01192,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50036,50038,DB00199,DB01192,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50042,50044,DB00349,DB01192,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50043,50045,DB00622,DB01192,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50049,50051,DB08933,DB01192,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50054,50056,DB08893,DB01192,5,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50055,50057,DB00169,DB01192,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50062,50064,DB08883,DB01192,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50063,50065,DB00611,DB01192,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50067,50069,DB00734,DB01192,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50068,50070,DB00653,DB01192,53,validation,[Mg++].[O-]S([O-])(=O)=O,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50076,50078,DB00408,DB01192,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50080,50082,DB00327,DB01192,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50087,50089,DB00237,DB01192,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50093,50095,DB00753,DB01192,25,validation,FC(F)OC(Cl)C(F)(F)F,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50097,50099,DB00490,DB01192,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50111,50113,DB00854,DB01192,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50112,50114,DB00690,DB01192,25,validation,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50113,50115,DB00829,DB01192,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50119,50121,DB01577,DB01192,43,validation,CN[C@@H](C)CC1=CC=CC=C1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50120,50122,DB00852,DB01192,43,validation,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50124,50126,DB01622,DB01192,66,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50126,50128,DB01576,DB01192,43,validation,C[C@H](N)CC1=CC=CC=C1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50132,50134,DB06201,DB01192,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50133,50135,DB01246,DB01192,66,validation,CC(CN(C)C)CN1C2=CC=CC=C2SC2=CC=CC=C12,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50137,50139,DB09048,DB01192,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50142,50144,DB09330,DB01192,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
50144,50146,DB11315,DB00647,25,validation,C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50158,50160,DB00387,DB00647,25,validation,OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50163,50165,DB00782,DB00647,25,validation,CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12)C(C)C,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50164,50166,DB01116,DB00647,25,validation,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50165,50167,DB01591,DB00647,25,validation,O=C(O[C@H]1CN2CCC1CC2)N1CCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50176,50178,DB00986,DB00647,25,validation,[H][C@@]1(CC[N+](C)(C)C1)OC(=O)[C@@](O)(C1CCCC1)C1=CC=CC=C1,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50179,50181,DB00392,DB00647,25,validation,CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50183,50185,DB00979,DB00647,25,validation,CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50187,50189,DB00252,DB00647,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50201,50203,DB09280,DB00647,6,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50203,50205,DB01601,DB00647,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50208,50210,DB01254,DB00647,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50212,50214,DB00343,DB00647,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50239,50241,DB01211,DB00647,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50242,50244,DB04855,DB00647,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50243,50245,DB05521,DB00647,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50244,50246,DB00289,DB00647,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50248,50250,DB00224,DB00647,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50249,50251,DB09065,DB00647,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50253,50255,DB06636,DB00647,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50254,50256,DB00199,DB00647,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50255,50257,DB00091,DB00647,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50261,50263,DB08933,DB00647,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50273,50275,DB00557,DB00647,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50277,50279,DB01595,DB00647,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50291,50293,DB00802,DB00647,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50292,50294,DB00527,DB00647,25,validation,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50298,50300,DB00850,DB00647,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50302,50304,DB00897,DB00647,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50304,50306,DB01215,DB00647,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50309,50311,DB00292,DB00647,25,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50313,50315,DB01100,DB00647,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50315,50317,DB01221,DB00647,25,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50316,50318,DB00623,DB00647,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50320,50322,DB01198,DB00647,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50326,50328,DB00297,DB00647,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50332,50334,DB08815,DB00647,25,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50335,50337,DB01589,DB00647,25,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50344,50346,DB00683,DB00647,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50355,50357,DB08912,DB00647,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50357,50359,DB09063,DB00647,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50374,50376,DB06201,DB00647,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50375,50377,DB01246,DB00647,66,validation,CC(CN(C)C)CN1C2=CC=CC=C2SC2=CC=CC=C12,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50382,50384,DB06717,DB00647,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
50388,50390,DB11315,DB00333,25,validation,C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50400,50402,DB00219,DB00333,25,validation,CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50405,50407,DB01036,DB00333,75,validation,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50406,50408,DB00572,DB00333,25,validation,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
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50434,50436,DB01337,DB00333,25,validation,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
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50486,50488,DB08905,DB00333,9,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50487,50489,DB00715,DB00333,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50489,50491,DB00501,DB00333,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50491,50493,DB01124,DB00333,5,validation,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50495,50497,DB00263,DB00333,75,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50497,50499,DB08918,DB00333,5,validation,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50498,50500,DB06700,DB00333,5,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50499,50501,DB00104,DB00333,75,validation,[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50508,50510,DB00862,DB00333,75,validation,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50521,50523,DB00213,DB00333,5,validation,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50530,50532,DB00270,DB00333,75,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50538,50540,DB06414,DB00333,8,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50547,50549,DB09119,DB00333,5,validation,CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50564,50566,DB09198,DB00333,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50565,50567,DB00857,DB00333,5,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50570,50572,DB06204,DB00333,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50577,50579,DB00734,DB00333,75,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50578,50580,DB01595,DB00333,53,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50579,50581,DB00653,DB00333,53,validation,[Mg++].[O-]S([O-])(=O)=O,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50585,50587,DB00404,DB00333,53,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50592,50594,DB01544,DB00333,53,validation,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50597,50599,DB00186,DB00333,53,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50608,50610,DB09166,DB00333,53,validation,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50609,50611,DB00683,DB00333,53,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50616,50618,DB00358,DB00333,75,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50621,50623,DB06825,DB00333,75,validation,CC(C)C[C@H](NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50627,50629,DB09082,DB00333,75,validation,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50639,50641,DB00710,DB00333,75,validation,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50643,50645,DB05039,DB00333,75,validation,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50650,50652,DB01186,DB00333,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50655,50657,DB08881,DB00333,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50661,50663,DB00322,DB00333,5,validation,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50666,50668,DB01255,DB00333,43,validation,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50671,50673,DB01685,DB00333,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50676,50678,DB06201,DB00333,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50680,50682,DB00247,DB00333,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50681,50683,DB00216,DB00333,25,validation,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50690,50692,DB00377,DB00333,78,validation,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50692,50694,DB00202,DB00333,51,validation,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50696,50698,DB01609,DB00333,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50697,50699,DB00990,DB00333,9,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
50700,50702,DB00424,DB00273,25,validation,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50706,50708,DB00810,DB00273,25,validation,OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1=CC=CC=C1,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50710,50712,DB01409,DB00273,25,validation,[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50715,50717,DB00387,DB00273,25,validation,OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50717,50719,DB00572,DB00273,25,validation,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50727,50729,DB00209,DB00273,25,validation,[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1)[N+]21CCCC1,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50736,50738,DB01338,DB00273,25,validation,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50739,50741,DB01337,DB00273,25,validation,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50740,50742,DB00340,DB00273,25,validation,CN1CCCC(CC2C3=CC=CC=C3SC3=CC=CC=C23)C1,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50750,50752,DB01351,DB00273,25,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50756,50758,DB00924,DB00273,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50765,50767,DB00484,DB00273,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50766,50768,DB00333,DB00273,25,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50770,50772,DB00477,DB00273,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50793,50795,DB01189,DB00273,25,validation,FC(F)OC(F)C(F)(F)F,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50814,50816,DB00295,DB00273,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50817,50819,DB00801,DB00273,25,validation,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50832,50834,DB13323,DB00273,25,validation,ClC=C(Cl)Cl,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50835,50837,DB00237,DB00273,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50838,50840,DB00721,DB00273,25,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50848,50850,DB00652,DB00273,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50857,50859,DB01567,DB00273,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50858,50860,DB09342,DB00273,25,validation,CCCOC1=CC(N)=CC=C1C(=O)OCCN(CC)CC,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50859,50861,DB01239,DB00273,25,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50875,50877,DB00296,DB00273,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50876,50878,DB06770,DB00273,25,validation,OCC1=CC=CC=C1,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50880,50882,DB13872,DB00273,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50881,50883,DB09225,DB00273,25,validation,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50882,50884,DB00645,DB00273,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50889,50891,DB01587,DB00273,25,validation,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50902,50904,DB00647,DB00273,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50905,50907,DB00475,DB00273,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50918,50920,DB00903,DB00273,64,validation,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
50924,50926,DB01021,DB00273,64,validation,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2
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50948,50950,DB00219,DB00899,25,validation,CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC
50950,50952,DB01247,DB00899,25,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC
50953,50955,DB00572,DB00899,25,validation,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC
50954,50956,DB00940,DB00899,25,validation,CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC
50958,50960,DB01591,DB00899,25,validation,O=C(O[C@H]1CN2CCC1CC2)N1CCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC
50959,50961,DB09244,DB00899,54,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC
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50968,50970,DB00908,DB00899,25,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC
50970,50972,DB12278,DB00899,25,validation,CCCOC(C(=O)OC1CCN(C)CC1)(C1=CC=CC=C1)C1=CC=CC=C1,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC
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50985,50987,DB00804,DB00899,25,validation,CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC
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50990,50992,DB01118,DB00899,25,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC
50995,50997,DB00230,DB00899,13,validation,CC(C)C[C@H](CN)CC(O)=O,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC
51011,51013,DB00470,DB00899,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC
51012,51014,DB00557,DB00899,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC
51022,51024,DB00295,DB00899,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC
51025,51027,DB00327,DB00899,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC
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51042,51044,DB00186,DB00899,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC
51054,51056,DB01200,DB00899,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC
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51067,51069,DB01577,DB00899,43,validation,CN[C@@H](C)CC1=CC=CC=C1,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC
51069,51071,DB01282,DB00899,25,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC
51070,51072,DB00631,DB00899,25,validation,[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC
51082,51084,DB01622,DB00899,66,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC
51103,51105,DB00332,DB00813,25,validation,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
51104,51106,DB00805,DB00813,54,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
51116,51118,DB09300,DB00813,25,validation,CCCC[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
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51125,51127,DB00209,DB00813,25,validation,[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1)[N+]21CCCC1,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
51128,51130,DB00483,DB00813,25,validation,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
51140,51142,DB01337,DB00813,25,validation,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
51146,51148,DB00615,DB00813,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
51149,51151,DB01320,DB00813,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
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51163,51165,DB01118,DB00813,9,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
51164,51166,DB00254,DB00813,9,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
51166,51168,DB00321,DB00813,25,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
51167,51169,DB00661,DB00813,9,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
51188,51190,DB00834,DB00813,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
51195,51197,DB00220,DB00813,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
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51200,51202,DB09074,DB00813,9,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
51211,51213,DB01264,DB00813,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
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51254,51256,DB00327,DB00813,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
51269,51271,DB00454,DB00813,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
51270,51272,DB00497,DB00813,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
51272,51274,DB00683,DB00813,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
51276,51278,DB00353,DB00813,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
51280,51282,DB00757,DB00813,78,validation,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
51282,51284,DB09063,DB00813,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
51291,51293,DB00191,DB00813,43,validation,CC(C)(N)CC1=CC=CC=C1,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
51297,51299,DB06684,DB00813,25,validation,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
51308,51310,DB09042,DB00813,78,validation,CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
51324,51326,DB09296,DB00813,9,validation,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC1=CC=C(C=C1)[C@@H]1CC[C@H](N1C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)C=C1,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
51325,51327,DB09297,DB00813,9,validation,[H][C@]12C[C@]1(NC(=O)[C@]1([H])C[C@H](CN1C(=O)[C@H](CCCCC\C=C/2)NC(=O)C1=NC=C(C)N=C1)OC1=NC2=CC=CC=C2C2=CC=CC=C12)C(=O)NS(=O)(=O)C1CC1,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
51327,51329,DB09183,DB00813,9,validation,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
51329,51331,DB00424,DB01466,25,validation,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51332,51334,DB00462,DB01466,25,validation,[Br-].[H][C@]12C[C@@H](C[C@@]([H])(C3OC13)[N+]2(C)C)OC(=O)[C@H](CO)C1=CC=CC=C1,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51342,51344,DB01339,DB01466,25,validation,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CCCCC1)[N+]1(C)CCCCC1,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51346,51348,DB00940,DB01466,25,validation,CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51352,51354,DB01199,DB01466,25,validation,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51355,51357,DB00908,DB01466,5,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51358,51360,DB00657,DB01466,25,validation,CNC1(C)C2CCC(C2)C1(C)C,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51365,51367,DB00392,DB01466,25,validation,CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51374,51376,DB01154,DB01466,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51380,51382,DB00312,DB01466,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51383,51385,DB00673,DB01466,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51386,51388,DB00418,DB01466,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51390,51392,DB01355,DB01466,25,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51409,51411,DB00608,DB01466,5,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51411,51413,DB00468,DB01466,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51412,51414,DB00227,DB01466,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51416,51418,DB01242,DB01466,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51417,51419,DB00458,DB01466,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51418,51420,DB00715,DB01466,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51430,51432,DB00195,DB01466,5,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51438,51440,DB00220,DB01466,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51452,51454,DB00246,DB01466,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51459,51461,DB00188,DB01466,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51460,51462,DB06708,DB01466,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51463,51465,DB09065,DB01466,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51465,51467,DB06603,DB01466,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51466,51468,DB09054,DB01466,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51468,51470,DB06636,DB01466,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51469,51471,DB01156,DB01466,5,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51480,51482,DB08873,DB01466,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51485,51487,DB00477,DB01466,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51492,51494,DB00503,DB01466,5,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51495,51497,DB00366,DB01466,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51496,51498,DB06204,DB01466,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51497,51499,DB08883,DB01466,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51522,51524,DB00408,DB01466,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51530,51532,DB01551,DB01466,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51531,51533,DB00318,DB01466,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51541,51543,DB01215,DB01466,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51544,51546,DB00231,DB01466,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51548,51550,DB01224,DB01466,25,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51560,51562,DB01239,DB01466,25,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51567,51569,DB01198,DB01466,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51577,51579,DB00818,DB01466,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51580,51582,DB00645,DB01466,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51581,51583,DB00842,DB01466,25,validation,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51587,51589,DB01433,DB01466,25,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51588,51590,DB00962,DB01466,25,validation,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51592,51594,DB00633,DB01466,25,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51597,51599,DB01081,DB01466,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51604,51606,DB09118,DB01466,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51606,51608,DB08864,DB01466,8,validation,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51607,51609,DB09063,DB01466,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51608,51610,DB00865,DB01466,43,validation,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51620,51622,DB09352,DB01466,43,validation,CC(N)CC1=CC=C(O)C=C1,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51621,51623,DB01255,DB01466,43,validation,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51623,51625,DB06201,DB01466,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51626,51628,DB08820,DB01466,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51627,51629,DB02703,DB01466,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51630,51632,DB00704,DB01466,12,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=O,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51633,51635,DB09330,DB01466,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
51635,51637,DB11315,DB06738,25,validation,C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51640,51642,DB00732,DB06738,25,validation,[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=CC2=C(C=C1OC)C(CC1=CC(OC)=C(OC)C=C1)[N+](C)(CCC(=O)OCCCCCOC(=O)CC[N+]1(C)CCC3=C(C=C(OC)C(OC)=C3)C1CC1=CC(OC)=C(OC)C=C1)CC2,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51642,51644,DB00332,DB06738,25,validation,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51645,51647,DB01409,DB06738,25,validation,[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51646,51648,DB00182,DB06738,43,validation,CC(N)CC1=CC=CC=C1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51656,51658,DB01116,DB06738,25,validation,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51662,51664,DB00209,DB06738,25,validation,[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1)[N+]21CCCC1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51668,51670,DB00752,DB06738,25,validation,NC1CC1C1=CC=CC=C1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51676,51678,DB00340,DB06738,25,validation,CN1CCCC(CC2C3=CC=CC=C3SC3=CC=CC=C23)C1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51686,51688,DB00794,DB06738,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51689,51691,DB00238,DB06738,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51690,51692,DB01201,DB06738,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51707,51709,DB01254,DB06738,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51711,51713,DB01236,DB06738,25,validation,FCOC(C(F)(F)F)C(F)(F)F,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51714,51716,DB00446,DB06738,5,validation,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51715,51717,DB00208,DB06738,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51724,51726,DB00359,DB06738,5,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51730,51732,DB00501,DB06738,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51731,51733,DB00398,DB06738,5,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51736,51738,DB01095,DB06738,5,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51740,51742,DB00230,DB06738,13,validation,CC(C)C[C@H](CN)CC(O)=O,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51742,51744,DB01580,DB06738,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51759,51761,DB00243,DB06738,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51766,51768,DB05521,DB06738,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51772,51774,DB00270,DB06738,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51775,51777,DB00976,DB06738,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51783,51785,DB00736,DB06738,5,validation,COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51791,51793,DB01232,DB06738,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51795,51797,DB00477,DB06738,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51800,51802,DB09238,DB06738,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51802,51804,DB01075,DB06738,25,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51803,51805,DB09198,DB06738,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51808,51810,DB08883,DB06738,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51814,51816,DB00557,DB06738,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51815,51817,DB06690,DB06738,25,validation,[O-][N+]#N,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51817,51819,DB00450,DB06738,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51822,51824,DB01463,DB06738,25,validation,CCNC1C2CCC(C2)C1C1=CC=CC=C1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51826,51828,DB00892,DB06738,25,validation,CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51828,51830,DB00334,DB06738,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51831,51833,DB01452,DB06738,25,validation,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51842,51844,DB00802,DB06738,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51845,51847,DB00318,DB06738,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51852,51854,DB06594,DB06738,25,validation,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51853,51855,DB06216,DB06738,25,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51857,51859,DB01215,DB06738,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51859,51861,DB01353,DB06738,25,validation,CCCCC1(CC)C(=O)NC(=O)NC1=O,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51862,51864,DB01161,DB06738,25,validation,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51866,51868,DB01267,DB06738,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51868,51870,DB00899,DB06738,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51887,51889,DB00490,DB06738,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51891,51893,DB00189,DB06738,25,validation,[H]C(Cl)=CC(O)(CC)C#C,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51896,51898,DB00818,DB06738,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51902,51904,DB00391,DB06738,25,validation,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51904,51906,DB01615,DB06738,25,validation,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51907,51909,DB01589,DB06738,9,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51918,51920,DB01614,DB06738,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51923,51925,DB00683,DB06738,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51925,51927,DB06144,DB06738,25,validation,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51926,51928,DB00854,DB06738,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51932,51934,DB08912,DB06738,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51950,51952,DB01608,DB06738,66,validation,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51954,51956,DB00191,DB06738,43,validation,CC(C)(N)CC1=CC=CC=C1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51958,51960,DB05219,DB06738,5,validation,OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51963,51965,DB01246,DB06738,66,validation,CC(CN(C)C)CN1C2=CC=CC=C2SC2=CC=CC=C12,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51967,51969,DB09048,DB06738,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51971,51973,DB06767,DB06738,15,validation,[NH4+].[Cl-],CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1
51988,51990,DB01339,DB00921,25,validation,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CCCCC1)[N+]1(C)CCCCC1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
51994,51996,DB00782,DB00921,25,validation,CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12)C(C)C,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52001,52003,DB00209,DB00921,25,validation,[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1)[N+]21CCCC1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52002,52004,DB00908,DB00921,5,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52014,52016,DB01173,DB00921,53,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52031,52033,DB00673,DB00921,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52032,52034,DB00849,DB00921,53,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52039,52041,DB00599,DB00921,53,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52047,52049,DB00675,DB00921,5,validation,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52053,52055,DB09167,DB00921,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52067,52069,DB00608,DB00921,5,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52068,52070,DB01015,DB00921,5,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52071,52073,DB00344,DB00921,53,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52073,52075,DB00540,DB00921,53,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52074,52076,DB00468,DB00921,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52086,52088,DB00501,DB00921,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52091,52093,DB00193,DB00921,53,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52094,52096,DB00263,DB00921,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52095,52097,DB00230,DB00921,53,validation,CC(C)C[C@H](CN)CC(O)=O,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52097,52099,DB01580,DB00921,53,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52102,52104,DB00203,DB00921,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52110,52112,DB01012,DB00921,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52116,52118,DB01026,DB00921,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52124,52126,DB06595,DB00921,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52132,52134,DB09065,DB00921,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52135,52137,DB06603,DB00921,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52138,52140,DB06414,DB00921,8,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52140,52142,DB00199,DB00921,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52143,52145,DB00283,DB00921,53,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52148,52150,DB00273,DB00921,53,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52149,52151,DB08899,DB00921,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52157,52159,DB00477,DB00921,53,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52164,52166,DB01075,DB00921,53,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52168,52170,DB00656,DB00921,53,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52172,52174,DB08883,DB00921,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52185,52187,DB06716,DB00921,53,validation,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52187,52189,DB00734,DB00921,53,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52190,52192,DB01595,DB00921,53,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52191,52193,DB00653,DB00921,53,validation,[Mg++].[O-]S([O-])(=O)=O,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52192,52194,DB01189,DB00921,53,validation,FC(F)OC(F)C(F)(F)F,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52198,52200,DB00892,DB00921,53,validation,CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52211,52213,DB08987,DB00921,53,validation,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52213,52215,DB05246,DB00921,53,validation,CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52216,52218,DB00404,DB00921,53,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52218,52220,DB00408,DB00921,53,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52221,52223,DB00295,DB00921,53,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52230,52232,DB00318,DB00921,53,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52236,52238,DB04841,DB00921,53,validation,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52237,52239,DB01235,DB00921,53,validation,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52239,52241,DB00850,DB00921,53,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52244,52246,DB00206,DB00921,53,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52260,52262,DB00750,DB00921,53,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52264,52266,DB06738,DB00921,53,validation,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52269,52271,DB00875,DB00921,53,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52283,52285,DB00623,DB00921,53,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52285,52287,DB01192,DB00921,53,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52287,52289,DB01198,DB00921,53,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52290,52292,DB00909,DB00921,53,validation,NS(=O)(=O)CC1=NOC2=CC=CC=C12,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52295,52297,DB00189,DB00921,53,validation,[H]C(Cl)=CC(O)(CC)C#C,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52302,52304,DB06770,DB00921,53,validation,OCC1=CC=CC=C1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52307,52309,DB00813,DB00921,53,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52309,52311,DB04908,DB00921,53,validation,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52310,52312,DB13872,DB00921,53,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52314,52316,DB00575,DB00921,53,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52319,52321,DB01623,DB00921,53,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52325,52327,DB00281,DB00921,53,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52329,52331,DB00962,DB00921,53,validation,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52339,52341,DB00647,DB00921,53,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52345,52347,DB00771,DB00921,53,validation,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52347,52349,DB00427,DB00921,53,validation,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52356,52358,DB00980,DB00921,53,validation,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52359,52361,DB00690,DB00921,53,validation,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52384,52386,DB08881,DB00921,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52390,52392,DB01608,DB00921,66,validation,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52391,52393,DB01622,DB00921,66,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52394,52396,DB00191,DB00921,43,validation,CC(C)(N)CC1=CC=CC=C1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52396,52398,DB09352,DB00921,43,validation,CC(N)CC1=CC=C(O)C=C1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52397,52399,DB01255,DB00921,43,validation,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52398,52400,DB05219,DB00921,5,validation,OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52402,52404,DB00589,DB00921,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52416,52418,DB09296,DB00921,9,validation,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC1=CC=C(C=C1)[C@@H]1CC[C@H](N1C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)C=C1,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4
52420,52422,DB11315,DB08893,25,validation,C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
52421,52423,DB00424,DB08893,25,validation,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
52425,52427,DB00732,DB08893,25,validation,[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=CC2=C(C=C1OC)C(CC1=CC(OC)=C(OC)C=C1)[N+](C)(CCC(=O)OCCCCCOC(=O)CC[N+]1(C)CCC3=C(C=C(OC)C(OC)=C3)C1CC1=CC(OC)=C(OC)C=C1)CC2,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
52430,52432,DB01409,DB08893,25,validation,[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
52434,52436,DB00387,DB08893,25,validation,OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
52437,52439,DB00940,DB08893,25,validation,CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
52440,52442,DB01116,DB08893,25,validation,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
52461,52463,DB00245,DB08893,25,validation,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
52462,52464,DB00804,DB08893,25,validation,CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
52474,52476,DB00559,DB08893,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
52478,52480,DB00421,DB08893,41,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
52481,52483,DB00457,DB08893,41,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
52482,52484,DB00346,DB08893,41,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
52494,52496,DB00176,DB08893,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
52504,52506,DB04896,DB08893,80,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
52505,52507,DB00285,DB08893,80,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
52512,52514,DB00220,DB08893,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
52515,52517,DB00582,DB08893,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
52525,52527,DB00951,DB08893,5,validation,NNC(=O)C1=CC=NC=C1,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
52535,52537,DB01072,DB08893,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
52543,52545,DB00622,DB08893,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
52548,52550,DB08933,DB08893,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
52549,52551,DB00320,DB08893,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
52554,52556,DB00857,DB08893,5,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
52559,52561,DB00353,DB08893,61,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
52560,52562,DB00248,DB08893,61,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
52562,52564,DB01253,DB08893,61,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
52566,52568,DB09073,DB08893,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
52571,52573,DB06717,DB08893,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
52578,52580,DB00462,DB00708,25,validation,[Br-].[H][C@]12C[C@@H](C[C@@]([H])(C3OC13)[N+]2(C)C)OC(=O)[C@H](CO)C1=CC=CC=C1,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52579,52581,DB00732,DB00708,25,validation,[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=CC2=C(C=C1OC)C(CC1=CC(OC)=C(OC)C=C1)[N+](C)(CCC(=O)OCCCCCOC(=O)CC[N+]1(C)CCC3=C(C=C(OC)C(OC)=C3)C1CC1=CC(OC)=C(OC)C=C1)CC2,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52581,52583,DB00332,DB00708,25,validation,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52605,52607,DB01171,DB00708,54,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52614,52616,DB01062,DB00708,25,validation,CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52615,52617,DB00986,DB00708,25,validation,[H][C@@]1(CC[N+](C)(C)C1)OC(=O)[C@@](O)(C1CCCC1)C1=CC=CC=C1,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52616,52618,DB09241,DB00708,66,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52622,52624,DB00340,DB00708,25,validation,CN1CCCC(CC2C3=CC=CC=C3SC3=CC=CC=C23)C1,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52623,52625,DB00979,DB00708,25,validation,CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52631,52633,DB00564,DB00708,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52646,52648,DB00254,DB00708,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52648,52650,DB00661,DB00708,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52649,52651,DB00208,DB00708,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52651,52653,DB00343,DB00708,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52652,52654,DB01017,DB00708,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52653,52655,DB00227,DB00708,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52654,52656,DB00176,DB00708,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52657,52659,DB00193,DB00708,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52659,52661,DB00263,DB00708,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52682,52684,DB00648,DB00708,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52686,52688,DB12332,DB00708,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52693,52695,DB04855,DB00708,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52705,52707,DB00199,DB00708,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52713,52715,DB04868,DB00708,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52720,52722,DB06204,DB00708,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52730,52732,DB00402,DB00708,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52734,52736,DB00318,DB00708,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52735,52737,DB00327,DB00708,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52755,52757,DB00697,DB00708,51,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52759,52761,DB08912,DB00708,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52760,52762,DB01169,DB00708,25,validation,O=[As]O[As]=O,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52761,52763,DB00714,DB00708,25,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52762,52764,DB08864,DB00708,8,validation,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52765,52767,DB01244,DB00708,25,validation,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52769,52771,DB00528,DB00708,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52774,52776,DB00852,DB00708,43,validation,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52779,52781,DB09112,DB00708,25,validation,ON=O,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52788,52790,DB00692,DB00708,25,validation,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52789,52791,DB00435,DB00708,25,validation,[N]=O,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52793,52795,DB09073,DB00708,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52794,52796,DB01608,DB00708,66,validation,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52805,52807,DB00680,DB00708,66,validation,CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52808,52810,DB09048,DB00708,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52814,52816,DB09330,DB00708,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52815,52817,DB01609,DB00708,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
52816,52818,DB11315,DB01081,25,validation,C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
52819,52821,DB01090,DB01081,25,validation,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
52821,52823,DB00732,DB01081,25,validation,[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=CC2=C(C=C1OC)C(CC1=CC(OC)=C(OC)C=C1)[N+](C)(CCC(=O)OCCCCCOC(=O)CC[N+]1(C)CCC3=C(C=C(OC)C(OC)=C3)C1CC1=CC(OC)=C(OC)C=C1)CC2,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
52825,52827,DB00496,DB01081,25,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
52827,52829,DB00182,DB01081,43,validation,CC(N)CC1=CC=CC=C1,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
52829,52831,DB00219,DB01081,25,validation,CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
52835,52837,DB09300,DB01081,25,validation,CCCC[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
52841,52843,DB08897,DB01081,25,validation,OC(C(=O)O[C@H]1C[N+]2(CCCOC3=CC=CC=C3)CCC1CC2)(C1=CC=CS1)C1=CC=CS1,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
52856,52858,DB00979,DB01081,25,validation,CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
52866,52868,DB00230,DB01081,13,validation,CC(C)C[C@H](CN)CC(O)=O,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
52867,52869,DB00484,DB01081,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
52870,52872,DB00246,DB01081,25,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
52873,52875,DB00420,DB01081,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
52877,52879,DB08883,DB01081,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
52880,52882,DB00557,DB01081,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
52892,52894,DB00802,DB01081,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
52905,52907,DB00875,DB01081,25,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
52921,52923,DB00683,DB01081,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
52925,52927,DB08864,DB01081,8,validation,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
52932,52934,DB01365,DB01081,43,validation,CNC(C)(C)CC1=CC=CC=C1,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
52933,52935,DB01576,DB01081,43,validation,C[C@H](N)CC1=CC=CC=C1,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
52937,52939,DB01255,DB01081,43,validation,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
52942,52944,DB00202,DB01081,51,validation,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
52944,52946,DB11315,DB00844,25,validation,C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
52958,52960,DB01339,DB00844,25,validation,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CCCCC1)[N+]1(C)CCCCC1,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
52959,52961,DB00387,DB00844,25,validation,OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
52960,52962,DB01036,DB00844,25,validation,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
52963,52965,DB09300,DB00844,25,validation,CCCC[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
52965,52967,DB01116,DB00844,25,validation,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
52967,52969,DB09076,DB00844,25,validation,OC(C1=CC=CC=C1)(C1=CC=CC=C1)C12CC[N+](CCOCC3=CC=CC=C3)(CC1)CC2,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
52968,52970,DB01199,DB00844,25,validation,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
52971,52973,DB00908,DB00844,25,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
52975,52977,DB00376,DB00844,25,validation,OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
52976,52978,DB01062,DB00844,25,validation,CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
52978,52980,DB09241,DB00844,66,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
52981,52983,DB00809,DB00844,25,validation,CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
52983,52985,DB00340,DB00844,25,validation,CN1CCCC(CC2C3=CC=CC=C3SC3=CC=CC=C23)C1,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
52984,52986,DB00979,DB00844,25,validation,CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
52986,52988,DB00804,DB00844,25,validation,CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
52995,52997,DB00333,DB00844,25,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
52996,52998,DB00502,DB00844,25,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
52998,53000,DB00363,DB00844,25,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
52999,53001,DB00477,DB00844,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
53006,53008,DB00557,DB00844,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
53007,53009,DB00450,DB00844,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
53011,53013,DB00486,DB00844,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
53013,53015,DB00402,DB00844,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
53020,53022,DB00327,DB00844,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
53028,53030,DB00753,DB00844,25,validation,FC(F)OC(Cl)C(F)(F)F,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
53029,53031,DB00679,DB00844,25,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
53030,53032,DB00623,DB00844,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
53036,53038,DB00842,DB00844,25,validation,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
53039,53041,DB00475,DB00844,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
53044,53046,DB00865,DB00844,43,validation,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
53049,53051,DB01622,DB00844,66,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5
53064,53066,DB00517,DB01433,25,validation,[Br-].CCCC(CCC)C(=O)O[C@H]1CC2CCC(C1)[N+]2(C)C,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53070,53072,DB00670,DB01433,25,validation,CN1CCN(CC(=O)N2C3=CC=CC=C3C(=O)NC3=C2N=CC=C3)CC1,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53075,53077,DB00219,DB01433,25,validation,CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53077,53079,DB00387,DB01433,25,validation,OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53080,53082,DB00940,DB01433,25,validation,CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53081,53083,DB09300,DB01433,25,validation,CCCC[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53084,53086,DB01591,DB01433,25,validation,O=C(O[C@H]1CN2CCC1CC2)N1CCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53085,53087,DB09076,DB01433,25,validation,OC(C1=CC=CC=C1)(C1=CC=CC=C1)C12CC[N+](CCOCC3=CC=CC=C3)(CC1)CC2,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53088,53090,DB00209,DB01433,25,validation,[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1)[N+]21CCCC1,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53089,53091,DB00908,DB01433,25,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53099,53101,DB00392,DB01433,25,validation,CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53101,53103,DB01337,DB01433,25,validation,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53104,53106,DB00245,DB01433,25,validation,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53115,53117,DB00599,DB01433,25,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53119,53121,DB00176,DB01433,25,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53125,53127,DB00246,DB01433,25,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53127,53129,DB00477,DB01433,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53133,53135,DB08883,DB01433,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53134,53136,DB01440,DB01433,25,validation,OCCCC([O-])=O,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53139,53141,DB06690,DB01433,25,validation,[O-][N+]#N,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53141,53143,DB00734,DB01433,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53145,53147,DB09072,DB01433,53,validation,[Na+].OCCCC([O-])=O,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53154,53156,DB00404,DB01433,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53160,53162,DB00807,DB01433,25,validation,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53180,53182,DB01161,DB01433,25,validation,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53181,53183,DB00750,DB01433,25,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53182,53184,DB01224,DB01433,25,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53200,53202,DB01624,DB01433,25,validation,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53201,53203,DB01198,DB01433,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53205,53207,DB00996,DB01433,25,validation,NCC1(CC(O)=O)CCCCC1,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53207,53209,DB00186,DB01433,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53208,53210,DB00298,DB01433,25,validation,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53212,53214,DB01356,DB01433,25,validation,[Li+],CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53220,53222,DB00281,DB01433,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53223,53225,DB00454,DB01433,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53225,53227,DB00633,DB01433,25,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53235,53237,DB00829,DB01433,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53236,53238,DB01159,DB01433,25,validation,FC(F)(F)C(Cl)Br,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53237,53239,DB08864,DB01433,8,validation,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53241,53243,DB08881,DB01433,31,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53246,53248,DB00191,DB01433,43,validation,CC(C)(N)CC1=CC=CC=C1,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53253,53255,DB00704,DB01433,12,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=O,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53254,53256,DB00202,DB01433,51,validation,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
53257,53259,DB00424,DB00193,25,validation,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53265,53267,DB00496,DB00193,12,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53266,53268,DB01409,DB00193,25,validation,[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53270,53272,DB01036,DB00193,25,validation,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53271,53273,DB00572,DB00193,25,validation,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53275,53277,DB01116,DB00193,25,validation,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53280,53282,DB00209,DB00193,25,validation,[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1)[N+]21CCCC1,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53298,53300,DB01045,DB00193,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53300,53302,DB00794,DB00193,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53302,53304,DB00312,DB00193,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53305,53307,DB00673,DB00193,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53315,53317,DB09167,DB00193,71,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53317,53319,DB00661,DB00193,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53320,53322,DB00208,DB00193,12,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53324,53326,DB00343,DB00193,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53334,53336,DB01142,DB00193,71,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53335,53337,DB00227,DB00193,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53337,53339,DB01151,DB00193,71,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53338,53340,DB00215,DB00193,71,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53339,53341,DB01242,DB00193,71,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53340,53342,DB00458,DB00193,71,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53341,53343,DB00715,DB00193,71,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53348,53350,DB00997,DB00193,5,validation,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53352,53354,DB04896,DB00193,71,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53356,53358,DB01263,DB00193,9,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53357,53359,DB00203,DB00193,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
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53371,53373,DB00243,DB00193,12,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53374,53376,DB01211,DB00193,9,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53378,53380,DB05521,DB00193,9,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53381,53383,DB00289,DB00193,12,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53382,53384,DB01264,DB00193,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53384,53386,DB06708,DB00193,12,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53386,53388,DB00224,DB00193,12,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53388,53390,DB00976,DB00193,9,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53405,53407,DB08873,DB00193,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53411,53413,DB00420,DB00193,12,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53415,53417,DB01075,DB00193,12,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53417,53419,DB00857,DB00193,12,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53419,53421,DB00366,DB00193,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53433,53435,DB01589,DB00193,9,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53434,53436,DB09118,DB00193,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53440,53442,DB09063,DB00193,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53451,53453,DB00937,DB00193,43,validation,CCN(CC)C(C)C(=O)C1=CC=CC=C1,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53453,53455,DB01255,DB00193,43,validation,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53454,53456,DB06290,DB00193,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53458,53460,DB00150,DB00193,78,validation,N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53468,53470,DB00704,DB00193,12,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=O,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53471,53473,DB00202,DB00193,51,validation,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53472,53474,DB06767,DB00193,15,validation,[NH4+].[Cl-],COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53474,53476,DB01609,DB00193,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
53482,53484,DB00332,DB00652,25,validation,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C
53486,53488,DB00182,DB00652,43,validation,CC(N)CC1=CC=CC=C1,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C
53488,53490,DB00219,DB00652,25,validation,CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C
53490,53492,DB00387,DB00652,25,validation,OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C
53491,53493,DB01036,DB00652,25,validation,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C
53496,53498,DB01116,DB00652,25,validation,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C
53508,53510,DB00986,DB00652,25,validation,[H][C@@]1(CC[N+](C)(C)C1)OC(=O)[C@@](O)(C1CCCC1)C1=CC=CC=C1,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C
53512,53514,DB00809,DB00652,25,validation,CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C
53515,53517,DB00979,DB00652,25,validation,CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C
53516,53518,DB00245,DB00652,25,validation,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C
53518,53520,DB00564,DB00652,25,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C
53527,53529,DB00502,DB00652,25,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C
53532,53534,DB00366,DB00652,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C
53538,53540,DB00450,DB00652,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C
53541,53543,DB00486,DB00652,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C
53547,53549,DB00318,DB00652,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C
53548,53550,DB00327,DB00652,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C
53549,53551,DB00371,DB00652,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C
53552,53554,DB00237,DB00652,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C
53554,53556,DB00623,DB00652,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C
53556,53558,DB00490,DB00652,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C
53569,53571,DB01576,DB00652,43,validation,C[C@H](N)CC1=CC=CC=C1,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C
53572,53574,DB09352,DB00652,43,validation,CC(N)CC1=CC=C(O)C=C1,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C
53575,53577,DB00150,DB00652,78,validation,N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C
53581,53583,DB11315,DB00327,25,validation,C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O
53587,53589,DB00732,DB00327,25,validation,[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=CC2=C(C=C1OC)C(CC1=CC(OC)=C(OC)C=C1)[N+](C)(CCC(=O)OCCCCCOC(=O)CC[N+]1(C)CCC3=C(C=C(OC)C(OC)=C3)C1CC1=CC(OC)=C(OC)C=C1)CC2,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O
53589,53591,DB00332,DB00327,25,validation,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O
53595,53597,DB00182,DB00327,43,validation,CC(N)CC1=CC=CC=C1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O
53599,53601,DB01339,DB00327,25,validation,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CCCCC1)[N+]1(C)CCCCC1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O
53614,53616,DB01171,DB00327,25,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O
53633,53635,DB01337,DB00327,25,validation,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O
53638,53640,DB00804,DB00327,25,validation,CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O
53639,53641,DB00615,DB00327,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O
53642,53644,DB01320,DB00327,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O
53651,53653,DB00559,DB00327,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O
53659,53661,DB09167,DB00327,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O
53667,53669,DB00472,DB00327,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O
53672,53674,DB00359,DB00327,5,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O
53673,53675,DB00227,DB00327,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O
53675,53677,DB01151,DB00327,5,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O
53677,53679,DB01242,DB00327,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O
53680,53682,DB01149,DB00327,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O
53684,53686,DB01104,DB00327,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O
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53785,53787,DB00177,DB00327,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O
53792,53794,DB09073,DB00327,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O
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53807,53809,DB01246,DB00327,66,validation,CC(CN(C)C)CN1C2=CC=CC=C2SC2=CC=CC=C12,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O
53808,53810,DB00680,DB00327,66,validation,CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O
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53814,53816,DB00202,DB00327,51,validation,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O
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53839,53841,DB00572,DB00497,25,validation,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
53842,53844,DB00782,DB00497,25,validation,CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12)C(C)C,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
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53852,53854,DB00209,DB00497,25,validation,[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1)[N+]21CCCC1,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
53853,53855,DB00614,DB00497,25,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
53874,53876,DB00252,DB00497,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
53878,53880,DB00794,DB00497,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
53888,53890,DB01601,DB00497,25,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
53889,53891,DB00705,DB00497,25,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
53893,53895,DB09167,DB00497,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
53895,53897,DB00932,DB00497,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
53896,53898,DB00208,DB00497,25,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
53900,53902,DB00472,DB00497,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
53905,53907,DB00176,DB00497,25,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
53907,53909,DB00215,DB00497,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
53909,53911,DB00458,DB00497,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
53910,53912,DB00715,DB00497,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
53915,53917,DB00619,DB00497,25,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
53916,53918,DB00263,DB00497,25,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
53930,53932,DB00648,DB00497,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
53940,53942,DB01211,DB00497,25,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
53941,53943,DB00502,DB00497,5,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
53944,53946,DB05521,DB00497,25,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
53952,53954,DB00224,DB00497,25,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
53957,53959,DB01072,DB00497,25,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
53959,53961,DB00872,DB00497,25,validation,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
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54116,54118,DB01440,DB01452,25,validation,OCCCC([O-])=O,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O
54118,54120,DB01028,DB01452,25,validation,COC(F)(F)C(Cl)Cl,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O
54127,54129,DB09072,DB01452,53,validation,[Na+].OCCCC([O-])=O,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O
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54156,54158,DB00708,DB01452,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O
54158,54160,DB00237,DB01452,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O
54159,54161,DB01353,DB01452,25,validation,CCCCC1(CC)C(=O)NC(=O)NC1=O,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O
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54194,54196,DB01356,DB01452,25,validation,[Li+],[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O
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54201,54203,DB01589,DB01452,25,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O
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54947,54949,DB12278,DB00854,25,validation,CCCOC(C(=O)OC1CCN(C)CC1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2
54960,54962,DB00804,DB00854,25,validation,CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2
54975,54977,DB00366,DB00854,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2
54978,54980,DB00611,DB00854,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2
54980,54982,DB00557,DB00854,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2
54989,54991,DB00404,DB00854,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2
54991,54993,DB00295,DB00854,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2
54992,54994,DB00802,DB00854,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2
55001,55003,DB00231,DB00854,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2
55003,55005,DB00753,DB00854,25,validation,FC(F)OC(Cl)C(F)(F)F,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2
55007,55009,DB00490,DB00854,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2
55030,55032,DB09352,DB00854,43,validation,CC(N)CC1=CC=C(O)C=C1,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2
55032,55034,DB06201,DB00854,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2
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55037,55039,DB00202,DB00854,51,validation,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2
55043,55045,DB00462,DB01227,25,validation,[Br-].[H][C@]12C[C@@H](C[C@@]([H])(C3OC13)[N+]2(C)C)OC(=O)[C@H](CO)C1=CC=CC=C1,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
55044,55046,DB00732,DB01227,25,validation,[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=CC2=C(C=C1OC)C(CC1=CC(OC)=C(OC)C=C1)[N+](C)(CCC(=O)OCCCCCOC(=O)CC[N+]1(C)CCC3=C(C=C(OC)C(OC)=C3)C1CC1=CC(OC)=C(OC)C=C1)CC2,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
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55068,55070,DB12278,DB01227,25,validation,CCCOC(C(=O)OC1CCN(C)CC1)(C1=CC=CC=C1)C1=CC=CC=C1,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
55072,55074,DB01062,DB01227,25,validation,CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
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55084,55086,DB00252,DB01227,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
55085,55087,DB01154,DB01227,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
55093,55095,DB01201,DB01227,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
55099,55101,DB00474,DB01227,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
55103,55105,DB00705,DB01227,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
55110,55112,DB00208,DB01227,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
55114,55116,DB00176,DB01227,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
55115,55117,DB01149,DB01227,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
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55126,55128,DB00333,DB01227,25,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
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55137,55139,DB01026,DB01227,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
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55181,55183,DB09072,DB01227,53,validation,[Na+].OCCCC([O-])=O,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
55188,55190,DB00831,DB01227,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
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56345,56347,DB01116,DB01173,25,validation,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56347,56349,DB00209,DB01173,25,validation,[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1)[N+]21CCCC1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56350,56352,DB00657,DB01173,25,validation,CNC1(C)C2CCC(C2)C1(C)C,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56351,56353,DB00376,DB01173,25,validation,OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56361,56363,DB01154,DB01173,53,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56365,56367,DB00794,DB01173,53,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56372,56374,DB01351,DB01173,53,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56382,56384,DB01069,DB01173,53,validation,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56384,56386,DB00924,DB01173,53,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56410,56412,DB00619,DB01173,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56414,56416,DB01580,DB01173,53,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56417,56419,DB00203,DB01173,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56418,56420,DB00484,DB01173,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56422,56424,DB00220,DB01173,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56423,56425,DB08865,DB01173,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56427,56429,DB09074,DB01173,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56428,56430,DB12332,DB01173,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56429,56431,DB00257,DB01173,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56430,56432,DB00243,DB01173,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56454,56456,DB08899,DB01173,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56460,56462,DB00477,DB01173,53,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56467,56469,DB06204,DB01173,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56473,56475,DB12532,DB01173,53,validation,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56475,56477,DB09017,DB01173,53,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56485,56487,DB00737,DB01173,53,validation,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56497,56499,DB00508,DB01173,53,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56499,56501,DB11148,DB01173,53,validation,CCCCOC(=O)C1=CC=C(N)C=C1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56511,56513,DB01114,DB01173,53,validation,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56513,56515,DB00404,DB01173,53,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56514,56516,DB00409,DB01173,53,validation,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56517,56519,DB00961,DB01173,53,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56519,56521,DB08922,DB01173,53,validation,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56521,56523,DB00807,DB01173,53,validation,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56523,56525,DB00802,DB01173,53,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56525,56527,DB06282,DB01173,53,validation,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56530,56532,DB00423,DB01173,53,validation,COC1=CC=CC=C1OCC(O)COC(N)=O,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56533,56535,DB04841,DB01173,53,validation,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56538,56540,DB00434,DB01173,53,validation,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56541,56543,DB00206,DB01173,53,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56542,56544,DB06594,DB01173,53,validation,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56545,56547,DB04842,DB01173,53,validation,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56549,56551,DB00237,DB01173,53,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56557,56559,DB00750,DB01173,53,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56573,56575,DB01221,DB01173,53,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56580,56582,DB00623,DB01173,53,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56581,56583,DB00628,DB01173,53,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56586,56588,DB00490,DB01173,53,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56587,56589,DB00909,DB01173,53,validation,NS(=O)(=O)CC1=NOC2=CC=CC=C12,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56589,56591,DB00904,DB01173,53,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56591,56593,DB00996,DB01173,53,validation,NCC1(CC(O)=O)CCCCC1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56596,56598,DB00298,DB01173,53,validation,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56598,56600,DB00296,DB01173,53,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56607,56609,DB13872,DB01173,53,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56610,56612,DB00842,DB01173,53,validation,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56614,56616,DB00391,DB01173,53,validation,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56620,56622,DB01588,DB01173,53,validation,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56621,56623,DB01589,DB01173,53,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56631,56633,DB00454,DB01173,53,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56638,56640,DB01614,DB01173,53,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56640,56642,DB00356,DB01173,53,validation,ClC1=CC2=C(OC(=O)N2)C=C1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56643,56645,DB09166,DB01173,53,validation,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56654,56656,DB09009,DB01173,53,validation,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56657,56659,DB01080,DB01173,53,validation,NC(CCC(O)=O)C=C,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56660,56662,DB01501,DB01173,53,validation,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56663,56665,DB00358,DB01173,12,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56675,56677,DB01233,DB01173,12,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56676,56678,DB00677,DB01173,12,validation,CC(C)OP(F)(=O)OC(C)C,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56677,56679,DB00944,DB01173,12,validation,CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56678,56680,DB08912,DB01173,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56680,56682,DB08881,DB01173,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56682,56684,DB06290,DB01173,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56683,56685,DB06201,DB01173,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
56697,56699,DB00496,DB00732,25,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=CC2=C(C=C1OC)C(CC1=CC(OC)=C(OC)C=C1)[N+](C)(CCC(=O)OCCCCCOC(=O)CC[N+]1(C)CCC3=C(C=C(OC)C(OC)=C3)C1CC1=CC(OC)=C(OC)C=C1)CC2
56704,56706,DB00908,DB00732,72,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=CC2=C(C=C1OC)C(CC1=CC(OC)=C(OC)C=C1)[N+](C)(CCC(=O)OCCCCCOC(=O)CC[N+]1(C)CCC3=C(C=C(OC)C(OC)=C3)C1CC1=CC(OC)=C(OC)C=C1)CC2
56723,56725,DB00661,DB00732,72,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=CC2=C(C=C1OC)C(CC1=CC(OC)=C(OC)C=C1)[N+](C)(CCC(=O)OCCCCCOC(=O)CC[N+]1(C)CCC3=C(C=C(OC)C(OC)=C3)C1CC1=CC(OC)=C(OC)C=C1)CC2
56745,56747,DB01578,DB00732,76,validation,[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(C=O)N=C(O)C1=C(I)C(N=C(C)O)=C(I)C(N(C)C(C)=O)=C1I,[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=CC2=C(C=C1OC)C(CC1=CC(OC)=C(OC)C=C1)[N+](C)(CCC(=O)OCCCCCOC(=O)CC[N+]1(C)CCC3=C(C=C(OC)C(OC)=C3)C1CC1=CC(OC)=C(OC)C=C1)CC2
56750,56752,DB00452,DB00732,76,validation,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=CC2=C(C=C1OC)C(CC1=CC(OC)=C(OC)C=C1)[N+](C)(CCC(=O)OCCCCCOC(=O)CC[N+]1(C)CCC3=C(C=C(OC)C(OC)=C3)C1CC1=CC(OC)=C(OC)C=C1)CC2
56751,56753,DB00919,DB00732,76,validation,[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2,[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=CC2=C(C=C1OC)C(CC1=CC(OC)=C(OC)C=C1)[N+](C)(CCC(=O)OCCCCCOC(=O)CC[N+]1(C)CCC3=C(C=C(OC)C(OC)=C3)C1CC1=CC(OC)=C(OC)C=C1)CC2
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56809,56811,DB09235,DB00732,72,validation,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1,[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=CC2=C(C=C1OC)C(CC1=CC(OC)=C(OC)C=C1)[N+](C)(CCC(=O)OCCCCCOC(=O)CC[N+]1(C)CCC3=C(C=C(OC)C(OC)=C3)C1CC1=CC(OC)=C(OC)C=C1)CC2
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56887,56889,DB01211,DB01062,9,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1
56894,56896,DB00270,DB01062,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1
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56924,56926,DB01400,DB01062,12,validation,CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C,CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1
56925,56927,DB01233,DB01062,12,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1
56926,56928,DB00677,DB01062,12,validation,CC(C)OP(F)(=O)OC(C)C,CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1
56928,56930,DB00696,DB01062,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1
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56950,56952,DB00517,DB00670,25,validation,[Br-].CCCC(CCC)C(=O)O[C@H]1CC2CCC(C1)[N+]2(C)C,CN1CCN(CC(=O)N2C3=CC=CC=C3C(=O)NC3=C2N=CC=C3)CC1
56953,56955,DB00805,DB00670,12,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,CN1CCN(CC(=O)N2C3=CC=CC=C3C(=O)NC3=C2N=CC=C3)CC1
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56961,56963,DB00483,DB00670,25,validation,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC,CN1CCN(CC(=O)N2C3=CC=CC=C3C(=O)NC3=C2N=CC=C3)CC1
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56967,56969,DB00245,DB00670,25,validation,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C,CN1CCN(CC(=O)N2C3=CC=CC=C3C(=O)NC3=C2N=CC=C3)CC1
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57104,57106,DB00736,DB01036,5,validation,COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C
57110,57112,DB08873,DB01036,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C
57112,57114,DB08933,DB01036,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C
57115,57117,DB00169,DB01036,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C
57116,57118,DB09238,DB01036,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C
57128,57130,DB00358,DB01036,12,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C
57129,57131,DB00674,DB01036,12,validation,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C
57131,57133,DB00989,DB01036,12,validation,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C
57138,57140,DB00545,DB01036,12,validation,CN(C)C(=O)OC1=C[N+](C)=CC=C1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C
57139,57141,DB01400,DB01036,12,validation,CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C
57145,57147,DB09063,DB01036,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C
57146,57148,DB00177,DB01036,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C
57168,57170,DB00517,DB01116,25,validation,[Br-].CCCC(CCC)C(=O)O[C@H]1CC2CCC(C1)[N+]2(C)C,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1
57170,57172,DB01168,DB01116,66,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1
57182,57184,DB00387,DB01116,25,validation,OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1
57188,57190,DB09244,DB01116,66,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1
57197,57199,DB00376,DB01116,25,validation,OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1
57198,57200,DB00752,DB01116,66,validation,NC1CC1C1=CC=CC=C1,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1
57201,57203,DB00392,DB01116,25,validation,CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1
57203,57205,DB09245,DB01116,66,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1
57204,57206,DB00979,DB01116,25,validation,CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1
57205,57207,DB01626,DB01116,66,validation,CN(CC#C)CC1=CC=CC=C1,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1
57212,57214,DB00806,DB01116,66,validation,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1
57213,57215,DB01088,DB01116,66,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1
57218,57220,DB00484,DB01116,46,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1
57230,57232,DB01122,DB01116,12,validation,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC1=CC=CC=C1Cl,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1
57236,57238,DB01400,DB01116,12,validation,CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1
57242,57244,DB00325,DB01116,66,validation,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1
57245,57247,DB00422,DB01116,34,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1
57249,57251,DB06148,DB01199,44,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3
57256,57258,DB00670,DB01199,25,validation,CN1CCN(CC(=O)N2C3=CC=CC=C3C(=O)NC3=C2N=CC=C3)CC1,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3
57260,57262,DB00387,DB01199,25,validation,OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3
57264,57266,DB00782,DB01199,25,validation,CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12)C(C)C,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3
57265,57267,DB01116,DB01199,25,validation,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3
57271,57273,DB00376,DB01199,25,validation,OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3
57281,57283,DB00254,DB01199,72,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3
57282,57284,DB00975,DB01199,12,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3
57286,57288,DB06781,DB01199,25,validation,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3
57289,57291,DB00223,DB01199,25,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3
57302,57304,DB08906,DB01199,25,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3
57309,57311,DB01047,DB01199,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3
57314,57316,DB01410,DB01199,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3
57319,57321,DB01380,DB01199,25,validation,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3
57322,57324,DB00288,DB01199,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3
57323,57325,DB00764,DB01199,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3
57325,57327,DB00838,DB01199,25,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3
57328,57330,DB02187,DB01199,25,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3
57330,57332,DB01130,DB01199,25,validation,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3
57333,57335,DB08970,DB01199,25,validation,[H][C@@]12CC(=C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@]([H])(O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3
57335,57337,DB06263,DB01199,76,validation,[H][C@@]1(C[C@@](N)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O)O[C@H]1C[C@H](O)[C@H](O)CO1,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3
57342,57344,DB01082,DB01199,76,validation,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3
57344,57346,DB01177,DB01199,76,validation,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3
57345,57347,DB06810,DB01199,76,validation,CO[C@@H]([C@@H]1CC2=CC3=CC(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)=C(C)C(O)=C3C(O)=C2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)[C@@H](C)O,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3
57347,57349,DB00428,DB01199,76,validation,CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3
57355,57357,DB00919,DB01199,76,validation,[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3
57368,57370,DB01122,DB01199,12,validation,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC1=CC=CC=C1Cl,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3
57371,57373,DB00772,DB01199,12,validation,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3
57373,57375,DB00545,DB01199,12,validation,CN(C)C(=O)OC1=C[N+](C)=CC=C1,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3
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57433,57435,DB00849,DB00657,66,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CNC1(C)C2CCC(C2)C1(C)C
57435,57437,DB00418,DB00657,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CNC1(C)C2CCC(C2)C1(C)C
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57439,57441,DB00599,DB00657,66,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CNC1(C)C2CCC(C2)C1(C)C
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57499,57501,DB06237,DB00657,46,validation,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1,CNC1(C)C2CCC(C2)C1(C)C
57503,57505,DB00270,DB00657,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CNC1(C)C2CCC(C2)C1(C)C
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57528,57530,DB00214,DB00657,25,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,CNC1(C)C2CCC(C2)C1(C)C
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57589,57591,DB00435,DB00657,25,validation,[N]=O,CNC1(C)C2CCC(C2)C1(C)C
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57594,57596,DB01392,DB00657,34,validation,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,CNC1(C)C2CCC(C2)C1(C)C
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57599,57601,DB00259,DB00657,25,validation,NC1=CC=C(C=C1)S(N)(=O)=O,CNC1(C)C2CCC(C2)C1(C)C
57604,57606,DB01582,DB00657,25,validation,CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1,CNC1(C)C2CCC(C2)C1(C)C
57609,57611,DB00891,DB00657,25,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1,CNC1(C)C2CCC(C2)C1(C)C
57612,57614,DB06150,DB00657,25,validation,COC1=NC(OC)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1,CNC1(C)C2CCC(C2)C1(C)C
57613,57615,DB05245,DB00657,25,validation,[Ag+].NC1=CC=C(C=C1)S(=O)(=O)[N-]C1=NC=CC=N1,CNC1(C)C2CCC(C2)C1(C)C
57617,57619,DB09282,DB00657,66,validation,CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1,CNC1(C)C2CCC(C2)C1(C)C
57637,57639,DB00782,DB09300,25,validation,CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12)C(C)C,CCCC[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
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57681,57683,DB00782,DB00517,25,validation,CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12)C(C)C,[Br-].CCCC(CCC)C(=O)O[C@H]1CC2CCC(C1)[N+]2(C)C
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57687,57689,DB00809,DB00517,25,validation,CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1,[Br-].CCCC(CCC)C(=O)O[C@H]1CC2CCC(C1)[N+]2(C)C
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57818,57820,DB01018,DB01090,66,validation,NC(=N)NC(=O)CC1=C(Cl)C=CC=C1Cl,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
57822,57824,DB00674,DB01090,12,validation,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
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57840,57842,DB00528,DB01090,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
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57860,57862,DB00797,DB01090,66,validation,C(C1=NCCN1)C1=CC=CC=C1,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
57864,57866,DB00678,DB01090,66,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
57870,57872,DB00422,DB01090,34,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
57874,57876,DB00226,DB01090,66,validation,NC(N)=NCC1COC2(CCCCC2)O1,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
57875,57877,DB01119,DB01090,66,validation,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
57878,57880,DB00654,DB01090,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
57880,57882,DB00287,DB01090,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
57881,57883,DB00424,DB00496,25,validation,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
57886,57888,DB00219,DB00496,25,validation,CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
57887,57889,DB00387,DB00496,25,validation,OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
57890,57892,DB00747,DB00496,25,validation,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
57908,57910,DB00312,DB00496,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
57914,57916,DB01601,DB00496,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
57921,57923,DB00932,DB00496,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
57923,57925,DB00482,DB00496,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
57924,57926,DB00343,DB00496,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
57930,57932,DB01149,DB00496,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
57936,57938,DB01263,DB00496,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
57938,57940,DB00196,DB00496,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
57942,57944,DB00648,DB00496,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
57945,57947,DB01167,DB00496,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
57949,57951,DB01026,DB00496,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
57954,57956,DB06595,DB00496,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
57956,57958,DB00289,DB00496,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
57967,57969,DB06636,DB00496,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
57970,57972,DB00199,DB00496,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
57976,57978,DB05812,DB00496,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
57982,57984,DB00420,DB00496,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
57987,57989,DB00503,DB00496,5,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
57992,57994,DB00358,DB00496,12,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
57995,57997,DB00989,DB00496,12,validation,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
57997,57999,DB01122,DB00496,12,validation,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC1=CC=CC=C1Cl,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
58000,58002,DB00772,DB00496,12,validation,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
58002,58004,DB00545,DB00496,12,validation,CN(C)C(=O)OC1=C[N+](C)=CC=C1,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
58003,58005,DB01400,DB00496,12,validation,CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
58004,58006,DB00677,DB00496,12,validation,CC(C)OP(F)(=O)OC(C)C,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
58005,58007,DB00944,DB00496,12,validation,CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
58014,58016,DB02703,DB00496,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
58029,58031,DB00182,DB00967,39,validation,CC(N)CC1=CC=CC=C1,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58032,58034,DB00572,DB00967,25,validation,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58036,58038,DB00209,DB00967,25,validation,[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1)[N+]21CCCC1,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58044,58046,DB00979,DB00967,25,validation,CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58053,58055,DB00849,DB00967,25,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58055,58057,DB00418,DB00967,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58065,58067,DB01017,DB00967,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58067,58069,DB00344,DB00967,25,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58075,58077,DB01580,DB00967,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58088,58090,DB00656,DB00967,25,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58097,58099,DB09017,DB00967,25,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58099,58101,DB01028,DB00967,25,validation,COC(F)(F)C(Cl)Cl,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58107,58109,DB00737,DB00967,25,validation,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58115,58117,DB00892,DB00967,25,validation,CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58122,58124,DB01452,DB00967,25,validation,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58123,58125,DB00831,DB00967,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58139,58141,DB00527,DB00967,25,validation,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58143,58145,DB09286,DB00967,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58163,58165,DB00721,DB00967,25,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58164,58166,DB00906,DB00967,25,validation,CC1=C(SC=C1)C(=CCCN1CCC[C@H](C1)C(O)=O)C1=C(C)C=CS1,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58165,58167,DB01161,DB00967,25,validation,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58167,58169,DB09224,DB00967,25,validation,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58170,58172,DB01267,DB00967,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58183,58185,DB01567,DB00967,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58185,58187,DB01239,DB00967,25,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58186,58188,DB01238,DB00967,25,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58192,58194,DB00494,DB00967,25,validation,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58194,58196,DB00909,DB00967,25,validation,NS(=O)(=O)CC1=NOC2=CC=CC=C12,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58204,58206,DB06770,DB00967,25,validation,OCC1=CC=CC=C1,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58208,58210,DB13872,DB00967,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58221,58223,DB00281,DB00967,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58228,58230,DB00555,DB00967,25,validation,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58233,58235,DB11609,DB00967,25,validation,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58235,58237,DB00647,DB00967,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58237,58239,DB01614,DB00967,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58244,58246,DB01545,DB00967,25,validation,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58252,58254,DB00690,DB00967,25,validation,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58263,58265,DB01057,DB00967,12,validation,CCOP(=O)(OCC)SCC[N+](C)(C)C,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58266,58268,DB01010,DB00967,12,validation,CC[N+](C)(C)C1=CC(O)=CC=C1,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
58271,58273,DB00944,DB00967,12,validation,CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1
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58372,58374,DB00277,DB01337,25,validation,CN1C2=C(NC=N2)C(=O)N(C)C1=O,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1
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58390,58392,DB00940,DB01338,25,validation,CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1
58399,58401,DB00376,DB01338,25,validation,OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1
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58402,58404,DB00809,DB01338,25,validation,CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1
58408,58410,DB09104,DB01338,72,validation,[OH-].[OH-].[Mg++],[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1
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58447,58449,DB00989,DB01338,12,validation,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1
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58725,58727,DB06148,DB00483,44,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC
58727,58729,DB00332,DB00483,25,validation,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC
58734,58736,DB00209,DB00483,25,validation,[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1)[N+]21CCCC1,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC
58737,58739,DB00392,DB00483,25,validation,CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC
58756,58758,DB00468,DB00483,72,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC
58759,58761,DB01384,DB00483,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC
58760,58762,DB00443,DB00483,25,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC
58763,58765,DB00588,DB00483,25,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC
58765,58767,DB08906,DB00483,25,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC
58766,58768,DB08905,DB00483,25,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC
58772,58774,DB01047,DB00483,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC
58773,58775,DB00687,DB00483,25,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC
58774,58776,DB00240,DB00483,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC
58777,58779,DB01410,DB00483,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC
58780,58782,DB00596,DB00483,25,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC
58792,58794,DB11921,DB00483,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC
58793,58795,DB01130,DB00483,25,validation,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC
58803,58805,DB00385,DB00483,76,validation,[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC
58808,58810,DB06810,DB00483,76,validation,CO[C@@H]([C@@H]1CC2=CC3=CC(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)=C(C)C(O)=C3C(O)=C2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)[C@@H](C)O,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC
58817,58819,DB00452,DB00483,76,validation,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC
58818,58820,DB00919,DB00483,76,validation,[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC
58829,58831,DB00989,DB00483,12,validation,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC
58835,58837,DB01010,DB00483,12,validation,CC[N+](C)(C)C1=CC(O)=CC=C1,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC
58839,58841,DB00677,DB00483,12,validation,CC(C)OP(F)(=O)OC(C)C,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC
58850,58852,DB00805,DB00387,12,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1
58860,58862,DB01057,DB00387,12,validation,CCOP(=O)(OCC)SCC[N+](C)(C)C,OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1
58864,58866,DB00545,DB00387,12,validation,CN(C)C(=O)OC1=C[N+](C)=CC=C1,OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1
58865,58867,DB01400,DB00387,12,validation,CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C,OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1
58866,58868,DB01233,DB00387,12,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1
58867,58869,DB00677,DB00387,12,validation,CC(C)OP(F)(=O)OC(C)C,OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1
58877,58879,DB00392,DB00782,25,validation,CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12,CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12)C(C)C
58880,58882,DB00245,DB00782,25,validation,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C,CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12)C(C)C
58882,58884,DB00358,DB00782,12,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12)C(C)C
58889,58891,DB00981,DB00782,12,validation,[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C,CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12)C(C)C
58892,58894,DB00545,DB00782,12,validation,CN(C)C(=O)OC1=C[N+](C)=CC=C1,CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12)C(C)C
58896,58898,DB00944,DB00782,12,validation,CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C,CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12)C(C)C
58897,58899,DB06148,DB00219,44,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21,CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1
58909,58911,DB00979,DB00219,25,validation,CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1,CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1
58916,58918,DB00989,DB00219,12,validation,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C,CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1
58918,58920,DB01122,DB00219,12,validation,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC1=CC=CC=C1Cl,CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1
58930,58932,DB00332,DB00424,25,validation,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1
58938,58940,DB00376,DB00424,25,validation,OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1
58939,58941,DB00392,DB00424,25,validation,CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1
58940,58942,DB00809,DB00424,25,validation,CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1
58941,58943,DB00979,DB00424,25,validation,CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1
58942,58944,DB00245,DB00424,25,validation,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1
58949,58951,DB06723,DB00424,8,validation,[OH-].[OH-].[OH-].[Al+3],CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1
58958,58960,DB01245,DB00424,12,validation,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1
58962,58964,DB01057,DB00424,12,validation,CCOP(=O)(OCC)SCC[N+](C)(C)C,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1
58963,58965,DB00981,DB00424,12,validation,[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1
58969,58971,DB00677,DB00424,12,validation,CC(C)OP(F)(=O)OC(C)C,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1
58976,58978,DB00358,DB00376,12,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1
58982,58984,DB01057,DB00376,12,validation,CCOP(=O)(OCC)SCC[N+](C)(C)C,OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1
58987,58989,DB01400,DB00376,12,validation,CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C,OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1
58992,58994,DB00805,DB00332,12,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
58994,58996,DB00752,DB00332,5,validation,NC1CC1C1=CC=CC=C1,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
58996,58998,DB00615,DB00332,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
58997,58999,DB00252,DB00332,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
58999,59001,DB01320,DB00332,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
59002,59004,DB01174,DB00332,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
59010,59012,DB00705,DB00332,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
59021,59023,DB00472,DB00332,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
59029,59031,DB01242,DB00332,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
59034,59036,DB01104,DB00332,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
59042,59044,DB00203,DB00332,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
59043,59045,DB00196,DB00332,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
59048,59050,DB00648,DB00332,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
59056,59058,DB01026,DB00332,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
59064,59066,DB00951,DB00332,5,validation,NNC(=O)C1=CC=NC=C1,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
59074,59076,DB09054,DB00332,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
59075,59077,DB01072,DB00332,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
59076,59078,DB06636,DB00332,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
59080,59082,DB09291,DB00332,5,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
59082,59084,DB00283,DB00332,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
59086,59088,DB00622,DB00332,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
59097,59099,DB00169,DB00332,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
59101,59103,DB00503,DB00332,5,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
59102,59104,DB00857,DB00332,5,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
59104,59106,DB00907,DB00332,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
59107,59109,DB00358,DB00332,12,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
59110,59112,DB00989,DB00332,12,validation,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
59113,59115,DB01057,DB00332,12,validation,CCOP(=O)(OCC)SCC[N+](C)(C)C,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
59114,59116,DB00981,DB00332,12,validation,[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
59123,59125,DB09063,DB00332,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
59126,59128,DB06290,DB00332,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
59132,59134,DB01609,DB00332,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C
59134,59136,DB00332,DB00809,25,validation,[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C,CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1
59137,59139,DB00572,DB00809,25,validation,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1,CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1
59138,59140,DB00747,DB00809,25,validation,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1
59144,59146,DB00674,DB00809,12,validation,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3,CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1
59145,59147,DB01245,DB00809,12,validation,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1
59150,59152,DB00981,DB00809,12,validation,[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C,CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1
59155,59157,DB01233,DB00809,12,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1
59161,59163,DB01171,DB00245,5,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C
59166,59168,DB01320,DB00245,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C
59167,59169,DB00564,DB00245,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C
59169,59171,DB09280,DB00245,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C
59178,59180,DB00476,DB00245,5,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C
59185,59187,DB01242,DB00245,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C
59194,59196,DB00196,DB00245,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C
59200,59202,DB00257,DB00245,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C
59211,59213,DB00289,DB00245,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C
59215,59217,DB00224,DB00245,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C
59218,59220,DB06414,DB00245,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C
59221,59223,DB09291,DB00245,5,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C
59230,59232,DB05812,DB00245,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C
59242,59244,DB00503,DB00245,5,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C
59243,59245,DB09198,DB00245,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C
59252,59254,DB01245,DB00245,12,validation,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C
59253,59255,DB00989,DB00245,12,validation,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C
59254,59256,DB00843,DB00245,12,validation,COC1=C(OC)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C
59270,59272,DB01576,DB00245,39,validation,C[C@H](N)CC1=CC=CC=C1,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C
59273,59275,DB09352,DB00245,39,validation,CC(N)CC1=CC=C(O)C=C1,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C
59278,59280,DB00805,DB00804,12,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1
59283,59285,DB00376,DB00804,25,validation,OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1,CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1
59286,59288,DB00979,DB00804,25,validation,CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1,CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1
59306,59308,DB00805,DB00392,12,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12
59308,59310,DB00387,DB00392,25,validation,OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1,CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12
59312,59314,DB00358,DB00392,12,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12
59318,59320,DB01057,DB00392,12,validation,CCOP(=O)(OCC)SCC[N+](C)(C)C,CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12
59319,59321,DB00981,DB00392,12,validation,[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C,CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12
59320,59322,DB00772,DB00392,12,validation,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12
59328,59330,DB01577,DB00392,39,validation,CN[C@@H](C)CC1=CC=CC=C1,CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12
59335,59337,DB01255,DB00392,39,validation,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN,CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12
59349,59351,DB01245,DB00810,12,validation,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1=CC=CC=C1
59350,59352,DB00989,DB00810,12,validation,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C,OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1=CC=CC=C1
59355,59357,DB00772,DB00810,12,validation,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1=CC=CC=C1
59359,59361,DB01233,DB00810,12,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1=CC=CC=C1
59360,59362,DB00677,DB00810,12,validation,CC(C)OP(F)(=O)OC(C)C,OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1=CC=CC=C1
59365,59367,DB00387,DB00747,25,validation,OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59368,59370,DB00752,DB00747,25,validation,NC1CC1C1=CC=CC=C1,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59369,59371,DB00392,DB00747,25,validation,CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59374,59376,DB01174,DB00747,25,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59377,59379,DB01351,DB00747,25,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59378,59380,DB00418,DB00747,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59380,59382,DB01355,DB00747,25,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59382,59384,DB01437,DB00747,25,validation,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59383,59385,DB00924,DB00747,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59384,59386,DB00321,DB00747,25,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59390,59392,DB00540,DB00747,25,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59394,59396,DB00193,DB00747,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59403,59405,DB00349,DB00747,25,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59413,59415,DB08883,DB00747,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59414,59416,DB01563,DB00747,25,validation,OC(O)C(Cl)(Cl)Cl,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59424,59426,DB06690,DB00747,25,validation,[O-][N+]#N,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59431,59433,DB01189,DB00747,25,validation,FC(F)OC(F)C(F)(F)F,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59447,59449,DB00405,DB00747,25,validation,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59453,59455,DB00295,DB00747,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59456,59458,DB00807,DB00747,25,validation,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59469,59471,DB00434,DB00747,25,validation,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59478,59480,DB01215,DB00747,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59483,59485,DB01161,DB00747,25,validation,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59484,59486,DB01544,DB00747,25,validation,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59496,59498,DB01065,DB00747,25,validation,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59498,59500,DB00753,DB00747,25,validation,FC(F)OC(Cl)C(F)(F)F,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59499,59501,DB01227,DB00747,25,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59506,59508,DB00623,DB00747,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59516,59518,DB00189,DB00747,25,validation,[H]C(Cl)=CC(O)(CC)C#C,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59519,59521,DB00298,DB00747,25,validation,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59529,59531,DB00842,DB00747,25,validation,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59532,59534,DB08815,DB00747,25,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59534,59536,DB01623,DB00747,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59535,59537,DB01615,DB00747,25,validation,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59537,59539,DB01588,DB00747,25,validation,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59552,59554,DB00647,DB00747,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59564,59566,DB06144,DB00747,25,validation,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59568,59570,DB00697,DB00747,25,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59576,59578,DB01122,DB00747,12,validation,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC1=CC=CC=C1Cl,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59580,59582,DB01010,DB00747,12,validation,CC[N+](C)(C)C1=CC(O)=CC=C1,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59585,59587,DB00944,DB00747,12,validation,CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
59591,59593,DB00387,DB00979,25,validation,OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1,CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1
59592,59594,DB00572,DB00979,25,validation,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1,CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1
59596,59598,DB00809,DB00979,25,validation,CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1,CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1
59597,59599,DB00245,DB00979,25,validation,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C,CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1
59607,59609,DB00772,DB00979,12,validation,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1
59609,59611,DB00545,DB00979,12,validation,CN(C)C(=O)OC1=C[N+](C)=CC=C1,CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1
59610,59612,DB01400,DB00979,12,validation,CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C,CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1
59622,59624,DB00376,DB00209,25,validation,OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1,[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1)[N+]21CCCC1
59624,59626,DB00809,DB00209,25,validation,CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1,[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1)[N+]21CCCC1
59629,59631,DB01043,DB00209,12,validation,CC12CC3CC(C)(C1)CC(N)(C3)C2,[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1)[N+]21CCCC1
59642,59644,DB01400,DB00209,12,validation,CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C,[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1)[N+]21CCCC1
59643,59645,DB01233,DB00209,12,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1)[N+]21CCCC1
59644,59646,DB00677,DB00209,12,validation,CC(C)OP(F)(=O)OC(C)C,[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1)[N+]21CCCC1
59651,59653,DB01037,DB00572,61,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1
59659,59661,DB00376,DB00572,25,validation,OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1
59661,59663,DB09241,DB00572,61,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1
59662,59664,DB00392,DB00572,25,validation,CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1
59663,59665,DB09245,DB00572,61,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1
59672,59674,DB01122,DB00572,12,validation,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC1=CC=CC=C1Cl,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1
59678,59680,DB01400,DB00572,12,validation,CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1
59693,59695,DB00312,DB01355,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59698,59700,DB01351,DB01355,25,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59699,59701,DB00418,DB01355,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59701,59703,DB00165,DB01355,6,validation,CC1=C(O)C(CO)=C(CO)C=N1,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59702,59704,DB00559,DB01355,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59708,59710,DB01118,DB01355,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59711,59713,DB01236,DB01355,25,validation,FCOC(C(F)(F)F)C(F)(F)F,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59719,59721,DB01015,DB01355,5,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59720,59722,DB01017,DB01355,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59734,59736,DB00619,DB01355,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59736,59738,DB00230,DB01355,13,validation,CC(C)C[C@H](CN)CC(O)=O,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59740,59742,DB00203,DB01355,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59744,59746,DB01319,DB01355,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59746,59748,DB08865,DB01355,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59750,59752,DB12332,DB01355,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59756,59758,DB00246,DB01355,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59767,59769,DB09065,DB01355,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59771,59773,DB06636,DB01355,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59772,59774,DB06414,DB01355,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59777,59779,DB09119,DB01355,5,validation,CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59787,59789,DB00420,DB01355,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59789,59791,DB00338,DB01355,5,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59795,59797,DB00745,DB01355,5,validation,NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59796,59798,DB00656,DB01355,25,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59810,59812,DB01189,DB01355,25,validation,FC(F)OC(F)C(F)(F)F,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59817,59819,DB01209,DB01355,25,validation,[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
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59823,59825,DB01558,DB01355,25,validation,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59828,59830,DB00802,DB01355,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59831,59833,DB00318,DB01355,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59835,59837,DB00850,DB01355,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59837,59839,DB00206,DB01355,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59842,59844,DB00237,DB01355,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59863,59865,DB00623,DB01355,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59867,59869,DB01198,DB01355,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59871,59873,DB00996,DB01355,25,validation,NCC1(CC(O)=O)CCCCC1,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59875,59877,DB00297,DB01355,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59881,59883,DB08815,DB01355,25,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59883,59885,DB01623,DB01355,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59886,59888,DB00962,DB01355,25,validation,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59888,59890,DB01002,DB01355,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59892,59894,DB00475,DB01355,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59895,59897,DB00683,DB01355,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59908,59910,DB00678,DB01355,5,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59911,59913,DB00544,DB01355,5,validation,FC1=CNC(=O)NC1=O,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59916,59918,DB05219,DB01355,5,validation,OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59921,59923,DB00300,DB01355,5,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59922,59924,DB00277,DB01355,5,validation,CN1C2=C(NC=N2)C(=O)N(C)C1=O,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59928,59930,DB06717,DB01355,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59931,59933,DB01609,DB01355,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
59933,59935,DB00752,DB01154,25,validation,NC1CC1C1=CC=CC=C1,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
59942,59944,DB01201,DB01154,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
59945,59947,DB01351,DB01154,25,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
59953,59955,DB01118,DB01154,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
59955,59957,DB01236,DB01154,25,validation,FCOC(C(F)(F)F)C(F)(F)F,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
59961,59963,DB00468,DB01154,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
59965,59967,DB00398,DB01154,5,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
59968,59970,DB00193,DB01154,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
59969,59971,DB01095,DB01154,5,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
59970,59972,DB00263,DB01154,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
59971,59973,DB00230,DB01154,13,validation,CC(C)C[C@H](CN)CC(O)=O,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
59973,59975,DB00203,DB01154,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
59978,59980,DB00257,DB01154,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
59981,59983,DB00246,DB01154,25,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
59985,59987,DB00622,DB01154,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
59987,59989,DB00363,DB01154,25,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
59990,59992,DB00338,DB01154,5,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
59994,59996,DB00656,DB01154,25,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
60012,60014,DB00508,DB01154,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
60014,60016,DB00402,DB01154,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
60019,60021,DB00408,DB01154,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
60028,60030,DB00318,DB01154,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
60029,60031,DB00313,DB01154,9,validation,CCCC(CCC)C(O)=O,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
60031,60033,DB00371,DB01154,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
60038,60040,DB01215,DB01154,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
60040,60042,DB00231,DB01154,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
60049,60051,DB01065,DB01154,25,validation,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
60052,60054,DB01221,DB01154,25,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
60061,60063,DB00907,DB01154,25,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
60062,60064,DB00904,DB01154,25,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
60068,60070,DB00296,DB01154,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
60071,60073,DB00645,DB01154,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
60075,60077,DB01623,DB01154,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
60079,60081,DB00844,DB01154,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
60088,60090,DB00228,DB01154,25,validation,FC(F)OC(F)(F)C(F)Cl,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
60089,60091,DB00949,DB01154,9,validation,NC(=O)OCC(COC(N)=O)C1=CC=CC=C1,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
60091,60093,DB00690,DB01154,25,validation,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
60108,60110,DB06148,DB00312,53,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
60109,60111,DB01171,DB00312,5,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
60110,60112,DB01320,DB00312,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
60114,60116,DB00165,DB00312,6,validation,CC1=C(O)C(CO)=C(CO)C=N1,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
60117,60119,DB01017,DB00312,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
60127,60129,DB08933,DB00312,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
60129,60131,DB09198,DB00312,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
60132,60134,DB08883,DB00312,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
60143,60145,DB00949,DB00312,9,validation,NC(=O)OCC(COC(N)=O)C1=CC=CC=C1,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
60147,60149,DB06201,DB00312,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
60148,60150,DB06148,DB01351,53,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
60156,60158,DB00418,DB01351,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
60157,60159,DB01220,DB01351,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
60159,60161,DB00474,DB01351,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
60160,60162,DB01236,DB01351,25,validation,FCOC(C(F)(F)F)C(F)(F)F,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
60170,60172,DB00477,DB01351,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
60172,60174,DB01075,DB01351,25,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
60175,60177,DB08883,DB01351,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
60179,60181,DB00450,DB01351,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
60188,60190,DB00404,DB01351,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
60200,60202,DB00708,DB01351,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
60201,60203,DB01215,DB01351,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
60203,60205,DB00231,DB01351,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
60219,60221,DB00996,DB01351,25,validation,NCC1(CC(O)=O)CCCCC1,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
60222,60224,DB00813,DB01351,25,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
60229,60231,DB00683,DB01351,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
60236,60238,DB06148,DB00418,53,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O
60246,60248,DB00230,DB00418,13,validation,CC(C)C[C@H](CN)CC(O)=O,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O
60248,60250,DB00246,DB00418,25,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O
60251,60253,DB08883,DB00418,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O
60253,60255,DB00557,DB00418,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O
60257,60259,DB00486,DB00418,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O
60261,60263,DB00313,DB00418,9,validation,CCCC(CCC)C(O)=O,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O
60263,60265,DB00206,DB00418,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O
60271,60273,DB01045,DB00474,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O
60272,60274,DB00794,DB00474,25,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O
60280,60282,DB00193,DB00474,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O
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60294,60296,DB09072,DB00474,53,validation,[Na+].OCCCC([O-])=O,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O
60304,60306,DB00371,DB00474,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O
60310,60312,DB00949,DB00474,9,validation,NC(=O)OCC(COC(N)=O)C1=CC=CC=C1,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O
60318,60320,DB00252,DB05246,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1
60322,60324,DB00564,DB05246,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1
60323,60325,DB00794,DB05246,25,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1
60324,60326,DB01174,DB05246,25,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1
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60357,60359,DB00588,DB05246,25,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1
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60371,60373,DB01026,DB05246,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1
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60518,60520,DB00189,DB05246,25,validation,[H]C(Cl)=CC(O)(CC)C#C,CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1
60519,60521,DB00186,DB05246,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1
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60548,60550,DB01433,DB05246,25,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1
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60571,60573,DB00683,DB05246,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1
60573,60575,DB00949,DB05246,25,validation,NC(=O)OCC(COC(N)=O)C1=CC=CC=C1,CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1
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60599,60601,DB01174,DB00555,8,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1
60603,60605,DB01351,DB00555,8,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1
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60611,60613,DB01437,DB00555,25,validation,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1
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60710,60712,DB01440,DB00555,25,validation,OCCCC([O-])=O,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1
60713,60715,DB09017,DB00555,25,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1
60715,60717,DB01028,DB00555,25,validation,COC(F)(F)C(Cl)Cl,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1
60723,60725,DB00653,DB00555,53,validation,[Mg++].[O-]S([O-])(=O)=O,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1
60735,60737,DB01452,DB00555,25,validation,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1
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60770,60772,DB00237,DB00555,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1
60771,60773,DB01353,DB00555,25,validation,CCCCC1(CC)C(=O)NC(=O)NC1=O,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1
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60815,60817,DB01356,DB00555,25,validation,[Li+],NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1
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60846,60848,DB00356,DB00555,25,validation,ClC1=CC2=C(OC(=O)N2)C=C1,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1
60847,60849,DB01086,DB00555,25,validation,CCOC(=O)C1=CC=C(N)C=C1,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1
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60902,60904,DB09038,DB00230,27,validation,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1,CC(C)C[C@H](CN)CC(O)=O
60903,60905,DB04878,DB00230,27,validation,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,CC(C)C[C@H](CN)CC(O)=O
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60991,60993,DB11093,DB00230,12,validation,[Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,CC(C)C[C@H](CN)CC(O)=O
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61057,61059,DB00196,DB01068,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
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61064,61066,DB09074,DB01068,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
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61131,61133,DB01209,DB01068,25,validation,[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61133,61135,DB00831,DB01068,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61135,61137,DB08987,DB01068,25,validation,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61136,61138,DB00934,DB01068,25,validation,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61137,61139,DB00405,DB01068,25,validation,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61138,61140,DB00404,DB01068,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61145,61147,DB00593,DB01068,25,validation,CCC1(C)CC(=O)NC1=O,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61147,61149,DB00801,DB01068,25,validation,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61149,61151,DB00527,DB01068,25,validation,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61156,61158,DB00371,DB01068,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61162,61164,DB00206,DB01068,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61163,61165,DB06594,DB01068,25,validation,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61164,61166,DB06216,DB01068,25,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61165,61167,DB00897,DB01068,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61170,61172,DB00237,DB01068,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61171,61173,DB01353,DB01068,25,validation,CCCCC1(CC)C(=O)NC(=O)NC1=O,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61175,61177,DB01161,DB01068,25,validation,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61176,61178,DB01544,DB01068,25,validation,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61178,61180,DB00750,DB01068,25,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61179,61181,DB01224,DB01068,25,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61181,61183,DB00292,DB01068,25,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61183,61185,DB00899,DB01068,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61187,61189,DB00875,DB01068,25,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61189,61191,DB01100,DB01068,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61192,61194,DB01221,DB01068,25,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61200,61202,DB00628,DB01068,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61203,61205,DB01198,DB01068,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61207,61209,DB00907,DB01068,25,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61210,61212,DB00189,DB01068,25,validation,[H]C(Cl)=CC(O)(CC)C#C,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61217,61219,DB06770,DB01068,25,validation,OCC1=CC=CC=C1,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61218,61220,DB00818,DB01068,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61221,61223,DB13872,DB01068,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61222,61224,DB09225,DB01068,25,validation,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61232,61234,DB01587,DB01068,25,validation,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61240,61242,DB00844,DB01068,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61245,61247,DB01002,DB01068,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61260,61262,DB00683,DB01068,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61266,61268,DB09009,DB01068,25,validation,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61268,61270,DB00697,DB01068,25,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61276,61278,DB09063,DB01068,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61279,61281,DB06290,DB01068,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61289,61291,DB01609,DB01068,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
61301,61303,DB00673,DB00829,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61309,61311,DB00675,DB00829,5,validation,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61312,61314,DB00412,DB00829,5,validation,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61314,61316,DB09167,DB00829,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61315,61317,DB00661,DB00829,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61316,61318,DB08816,DB00829,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61321,61323,DB00758,DB00829,5,validation,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61322,61324,DB00343,DB00829,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61326,61328,DB00468,DB00829,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61330,61332,DB01083,DB00829,8,validation,CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61333,61335,DB01149,DB00829,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61346,61348,DB01132,DB00829,5,validation,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61358,61360,DB09074,DB00829,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61364,61366,DB00502,DB00829,25,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61372,61374,DB01264,DB00829,5,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61374,61376,DB00270,DB00829,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61384,61386,DB00283,DB00829,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61388,61390,DB08899,DB00829,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61398,61400,DB00320,DB00829,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61408,61410,DB06204,DB00829,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61414,61416,DB00734,DB00829,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61415,61417,DB00653,DB00829,53,validation,[Mg++].[O-]S([O-])(=O)=O,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61423,61425,DB00327,DB00829,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61428,61430,DB00237,DB00829,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61429,61431,DB00231,DB00829,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61430,61432,DB00652,DB00829,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61432,61434,DB00679,DB00829,25,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61433,61435,DB00623,DB00829,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61437,61439,DB00818,DB00829,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61442,61444,DB00497,DB00829,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61448,61450,DB00696,DB00829,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61458,61460,DB01186,DB00829,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61464,61466,DB00544,DB00829,5,validation,FC1=CNC(=O)NC1=O,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61475,61477,DB00201,DB00829,5,validation,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61480,61482,DB06201,DB00829,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61481,61483,DB00699,DB00829,25,validation,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61483,61485,DB00651,DB00829,12,validation,CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61489,61491,DB04839,DB00829,8,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
61493,61495,DB06148,DB00217,12,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21,CN\C(NCC1=CC=CC=C1)=N/C
61494,61496,DB01168,DB00217,66,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,CN\C(NCC1=CC=CC=C1)=N/C
61496,61498,DB00182,DB00217,66,validation,CC(N)CC1=CC=CC=C1,CN\C(NCC1=CC=CC=C1)=N/C
61498,61500,DB01247,DB00217,66,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CN\C(NCC1=CC=CC=C1)=N/C
61503,61505,DB00614,DB00217,66,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CN\C(NCC1=CC=CC=C1)=N/C
61506,61508,DB09245,DB00217,66,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CN\C(NCC1=CC=CC=C1)=N/C
61515,61517,DB01088,DB00217,66,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,CN\C(NCC1=CC=CC=C1)=N/C
61527,61529,DB06700,DB00217,34,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,CN\C(NCC1=CC=CC=C1)=N/C
61532,61534,DB00820,DB00217,46,validation,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1,CN\C(NCC1=CC=CC=C1)=N/C
61535,61537,DB06267,DB00217,46,validation,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C,CN\C(NCC1=CC=CC=C1)=N/C
61538,61540,DB01392,DB00217,34,validation,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,CN\C(NCC1=CC=CC=C1)=N/C
61541,61543,DB09282,DB00217,66,validation,CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1,CN\C(NCC1=CC=CC=C1)=N/C
61554,61556,DB00474,DB01080,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,NC(CCC(O)=O)C=C
61556,61558,DB00599,DB01080,25,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,NC(CCC(O)=O)C=C
61563,61565,DB00754,DB01080,25,validation,CCN1C(=O)NC(C1=O)C1=CC=CC=C1,NC(CCC(O)=O)C=C
61568,61570,DB00540,DB01080,25,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,NC(CCC(O)=O)C=C
61576,61578,DB00484,DB01080,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,NC(CCC(O)=O)C=C
61584,61586,DB00363,DB01080,25,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,NC(CCC(O)=O)C=C
61585,61587,DB00477,DB01080,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,NC(CCC(O)=O)C=C
61589,61591,DB00366,DB01080,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,NC(CCC(O)=O)C=C
61591,61593,DB09068,DB01080,25,validation,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1,NC(CCC(O)=O)C=C
61594,61596,DB01440,DB01080,25,validation,OCCCC([O-])=O,NC(CCC(O)=O)C=C
61602,61604,DB00557,DB01080,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,NC(CCC(O)=O)C=C
61607,61609,DB00737,DB01080,25,validation,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1,NC(CCC(O)=O)C=C
61609,61611,DB00653,DB01080,53,validation,[Mg++].[O-]S([O-])(=O)=O,NC(CCC(O)=O)C=C
61612,61614,DB01466,DB01080,25,validation,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,NC(CCC(O)=O)C=C
61629,61631,DB00409,DB01080,25,validation,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC,NC(CCC(O)=O)C=C
61649,61651,DB00434,DB01080,25,validation,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12,NC(CCC(O)=O)C=C
61653,61655,DB06594,DB01080,25,validation,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1,NC(CCC(O)=O)C=C
61658,61660,DB00708,DB01080,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,NC(CCC(O)=O)C=C
61659,61661,DB01215,DB01080,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,NC(CCC(O)=O)C=C
61660,61662,DB00237,DB01080,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,NC(CCC(O)=O)C=C
61673,61675,DB00899,DB01080,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,NC(CCC(O)=O)C=C
61676,61678,DB01178,DB01080,25,validation,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O,NC(CCC(O)=O)C=C
61677,61679,DB00875,DB01080,25,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,NC(CCC(O)=O)C=C
61683,61685,DB01567,DB01080,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,NC(CCC(O)=O)C=C
61685,61687,DB01018,DB01080,25,validation,NC(=N)NC(=O)CC1=C(Cl)C=CC=C1Cl,NC(CCC(O)=O)C=C
61686,61688,DB01239,DB01080,25,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,NC(CCC(O)=O)C=C
61703,61705,DB00985,DB01080,25,validation,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,NC(CCC(O)=O)C=C
61709,61711,DB01356,DB01080,25,validation,[Li+],NC(CCC(O)=O)C=C
61711,61713,DB13872,DB01080,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl,NC(CCC(O)=O)C=C
61713,61715,DB00645,DB01080,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,NC(CCC(O)=O)C=C
61714,61716,DB00842,DB01080,25,validation,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,NC(CCC(O)=O)C=C
61719,61721,DB00395,DB01080,25,validation,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,NC(CCC(O)=O)C=C
61721,61723,DB01615,DB01080,25,validation,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C,NC(CCC(O)=O)C=C
61724,61726,DB01589,DB01080,25,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,NC(CCC(O)=O)C=C
61725,61727,DB00281,DB01080,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,NC(CCC(O)=O)C=C
61728,61730,DB13025,DB01080,25,validation,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O,NC(CCC(O)=O)C=C
61740,61742,DB00497,DB01080,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,NC(CCC(O)=O)C=C
61742,61744,DB00475,DB01080,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,NC(CCC(O)=O)C=C
61743,61745,DB00356,DB01080,25,validation,ClC1=CC2=C(OC(=O)N2)C=C1,NC(CCC(O)=O)C=C
61749,61751,DB01081,DB01080,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,NC(CCC(O)=O)C=C
61755,61757,DB00980,DB01080,25,validation,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2,NC(CCC(O)=O)C=C
61761,61763,DB01159,DB01080,25,validation,FC(F)(F)C(Cl)Br,NC(CCC(O)=O)C=C
61771,61773,DB00312,DB00599,25,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
61779,61781,DB01236,DB00599,25,validation,FCOC(C(F)(F)F)C(F)(F)F,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
61782,61784,DB00176,DB00599,25,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
61788,61790,DB00333,DB00599,25,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
61793,61795,DB00420,DB00599,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
61796,61798,DB00366,DB00599,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
61797,61799,DB06204,DB00599,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
61802,61804,DB00557,DB00599,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
61813,61815,DB00402,DB00599,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
61818,61820,DB00408,DB00599,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
61827,61829,DB00371,DB00599,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
61832,61834,DB00897,DB00599,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
61835,61837,DB00237,DB00599,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
61842,61844,DB00875,DB00599,25,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
61855,61857,DB00189,DB00599,25,validation,[H]C(Cl)=CC(O)(CC)C#C,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
61856,61858,DB00186,DB00599,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
61857,61859,DB00298,DB00599,25,validation,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
61858,61860,DB00297,DB00599,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
61859,61861,DB00296,DB00599,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
61870,61872,DB00844,DB00599,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
61872,61874,DB01614,DB00599,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
61875,61877,DB00683,DB00599,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
61883,61885,DB00353,DB00599,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
61884,61886,DB00248,DB00599,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
61893,61895,DB00680,DB00599,25,validation,CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
61903,61905,DB00564,DB00593,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CCC1(C)CC(=O)NC1=O
61904,61906,DB00794,DB00593,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CCC1(C)CC(=O)NC1=O
61905,61907,DB01174,DB00593,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CCC1(C)CC(=O)NC1=O
61906,61908,DB00312,DB00593,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCC1(C)CC(=O)NC1=O
61910,61912,DB00849,DB00593,25,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CCC1(C)CC(=O)NC1=O
61914,61916,DB00474,DB00593,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CCC1(C)CC(=O)NC1=O
61920,61922,DB00705,DB00593,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CCC1(C)CC(=O)NC1=O
61931,61933,DB00344,DB00593,25,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,CCC1(C)CC(=O)NC1=O
61933,61935,DB00540,DB00593,25,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CCC1(C)CC(=O)NC1=O
61935,61937,DB00176,DB00593,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CCC1(C)CC(=O)NC1=O
61941,61943,DB00619,DB00593,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,CCC1(C)CC(=O)NC1=O
61943,61945,DB00230,DB00593,12,validation,CC(C)C[C@H](CN)CC(O)=O,CCC1(C)CC(=O)NC1=O
61951,61953,DB00333,DB00593,25,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CCC1(C)CC(=O)NC1=O
61953,61955,DB00220,DB00593,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CCC1(C)CC(=O)NC1=O
61955,61957,DB00648,DB00593,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CCC1(C)CC(=O)NC1=O
61959,61961,DB12332,DB00593,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CCC1(C)CC(=O)NC1=O
61963,61965,DB01026,DB00593,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CCC1(C)CC(=O)NC1=O
61968,61970,DB05521,DB00593,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CCC1(C)CC(=O)NC1=O
61970,61972,DB00289,DB00593,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CCC1(C)CC(=O)NC1=O
61971,61973,DB01264,DB00593,5,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CCC1(C)CC(=O)NC1=O
61974,61976,DB00224,DB00593,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CCC1(C)CC(=O)NC1=O
61978,61980,DB01072,DB00593,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CCC1(C)CC(=O)NC1=O
61983,61985,DB00349,DB00593,25,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,CCC1(C)CC(=O)NC1=O
61987,61989,DB01232,DB00593,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CCC1(C)CC(=O)NC1=O
61993,61995,DB00320,DB00593,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CCC1(C)CC(=O)NC1=O
61995,61997,DB00656,DB00593,25,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,CCC1(C)CC(=O)NC1=O
61998,62000,DB09068,DB00593,25,validation,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1,CCC1(C)CC(=O)NC1=O
61999,62001,DB08883,DB00593,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CCC1(C)CC(=O)NC1=O
62000,62002,DB01563,DB00593,25,validation,OC(O)C(Cl)(Cl)Cl,CCC1(C)CC(=O)NC1=O
62003,62005,DB00241,DB00593,25,validation,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O,CCC1(C)CC(=O)NC1=O
62006,62008,DB01028,DB00593,25,validation,COC(F)(F)C(Cl)Cl,CCC1(C)CC(=O)NC1=O
62007,62009,DB00470,DB00593,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CCC1(C)CC(=O)NC1=O
62015,62017,DB01189,DB00593,25,validation,FC(F)OC(F)C(F)(F)F,CCC1(C)CC(=O)NC1=O
62018,62020,DB09072,DB00593,53,validation,[Na+].OCCCC([O-])=O,CCC1(C)CC(=O)NC1=O
62024,62026,DB00334,DB00593,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,CCC1(C)CC(=O)NC1=O
62038,62040,DB08922,DB00593,25,validation,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O,CCC1(C)CC(=O)NC1=O
62042,62044,DB00527,DB00593,25,validation,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,CCC1(C)CC(=O)NC1=O
62048,62050,DB00371,DB00593,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,CCC1(C)CC(=O)NC1=O
62051,62053,DB00434,DB00593,25,validation,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CCC1(C)CC(=O)NC1=O
62052,62054,DB00433,DB00593,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CCC1(C)CC(=O)NC1=O
62053,62055,DB00206,DB00593,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CCC1(C)CC(=O)NC1=O
62055,62057,DB06216,DB00593,25,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,CCC1(C)CC(=O)NC1=O
62070,62072,DB01267,DB00593,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,CCC1(C)CC(=O)NC1=O
62071,62073,DB00292,DB00593,25,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CCC1(C)CC(=O)NC1=O
62073,62075,DB00899,DB00593,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,CCC1(C)CC(=O)NC1=O
62077,62079,DB00875,DB00593,25,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CCC1(C)CC(=O)NC1=O
62079,62081,DB01100,DB00593,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,CCC1(C)CC(=O)NC1=O
62081,62083,DB01227,DB00593,25,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CCC1(C)CC(=O)NC1=O
62086,62088,DB01238,DB00593,25,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CCC1(C)CC(=O)NC1=O
62089,62091,DB00628,DB00593,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CCC1(C)CC(=O)NC1=O
62094,62096,DB00490,DB00593,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,CCC1(C)CC(=O)NC1=O
62096,62098,DB00904,DB00593,25,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,CCC1(C)CC(=O)NC1=O
62099,62101,DB00186,DB00593,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,CCC1(C)CC(=O)NC1=O
62100,62102,DB00181,DB00593,25,validation,NCC(CC(O)=O)C1=CC=C(Cl)C=C1,CCC1(C)CC(=O)NC1=O
62105,62107,DB00818,DB00593,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CCC1(C)CC(=O)NC1=O
62107,62109,DB00813,DB00593,25,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,CCC1(C)CC(=O)NC1=O
62108,62110,DB13872,DB00593,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl,CCC1(C)CC(=O)NC1=O
62117,62119,DB01623,DB00593,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,CCC1(C)CC(=O)NC1=O
62120,62122,DB01588,DB00593,25,validation,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1,CCC1(C)CC(=O)NC1=O
62124,62126,DB13025,DB00593,25,validation,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O,CCC1(C)CC(=O)NC1=O
62129,62131,DB00455,DB00593,25,validation,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2,CCC1(C)CC(=O)NC1=O
62136,62138,DB00497,DB00593,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CCC1(C)CC(=O)NC1=O
62137,62139,DB01614,DB00593,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,CCC1(C)CC(=O)NC1=O
62138,62140,DB00475,DB00593,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,CCC1(C)CC(=O)NC1=O
62142,62144,DB00427,DB00593,25,validation,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1,CCC1(C)CC(=O)NC1=O
62143,62145,DB01545,DB00593,25,validation,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2,CCC1(C)CC(=O)NC1=O
62152,62154,DB01159,DB00593,25,validation,FC(F)(F)C(Cl)Br,CCC1(C)CC(=O)NC1=O
62158,62160,DB01577,DB00593,12,validation,CN[C@@H](C)CC1=CC=CC=C1,CCC1(C)CC(=O)NC1=O
62162,62164,DB01365,DB00593,12,validation,CNC(C)(C)CC1=CC=CC=C1,CCC1(C)CC(=O)NC1=O
62172,62174,DB09048,DB00593,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CCC1(C)CC(=O)NC1=O
62176,62178,DB01609,DB00593,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CCC1(C)CC(=O)NC1=O
62178,62180,DB01171,DB00849,5,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62193,62195,DB00165,DB00849,6,validation,CC1=C(O)C(CO)=C(CO)C=N1,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62194,62196,DB00474,DB00849,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62197,62199,DB01601,DB00849,6,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62198,62200,DB00705,DB00849,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62207,62209,DB00215,DB00849,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62211,62213,DB01104,DB00849,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62218,62220,DB00196,DB00849,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62221,62223,DB08865,DB00849,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62235,62237,DB06413,DB00849,5,validation,NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62236,62238,DB05812,DB00849,5,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62238,62240,DB08933,DB00849,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62242,62244,DB00169,DB00849,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62246,62248,DB00745,DB00849,5,validation,NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62248,62250,DB00366,DB00849,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62249,62251,DB06204,DB00849,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62262,62264,DB00486,DB00849,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62263,62265,DB00508,DB00849,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62266,62268,DB00831,DB00849,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62273,62275,DB00801,DB00849,25,validation,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62277,62279,DB00318,DB00849,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62284,62286,DB06216,DB00849,25,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62297,62299,DB00875,DB00849,25,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62301,62303,DB01238,DB00849,25,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62303,62305,DB00623,DB00849,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62308,62310,DB00490,DB00849,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62319,62321,DB08815,DB00849,25,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62323,62325,DB00281,DB00849,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62329,62331,DB00475,DB00849,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62330,62332,DB01081,DB00849,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62338,62340,DB00358,DB00849,12,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62341,62343,DB04572,DB00849,5,validation,S=P(N1CC1)(N1CC1)N1CC1,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1
62348,62350,DB00182,DB04948,66,validation,CC(N)CC1=CC=CC=C1,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1
62352,62354,DB09244,DB04948,66,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1
62357,62359,DB00657,DB04948,66,validation,CNC1(C)C2CCC(C2)C1(C)C,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1
62360,62362,DB09245,DB04948,66,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1
62361,62363,DB01626,DB04948,66,validation,CN(CC#C)CC1=CC=CC=C1,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1
62373,62375,DB00590,DB04948,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1
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62395,62397,DB01151,DB04948,34,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1
62396,62398,DB01242,DB04948,34,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1
62420,62422,DB00753,DB04948,25,validation,FC(F)OC(Cl)C(F)(F)F,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1
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62430,62432,DB00248,DB04948,61,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1
62431,62433,DB01200,DB04948,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1
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62449,62451,DB09232,DB04948,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1
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62470,62472,DB00177,DB04948,66,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1
62475,62477,DB00800,DB04948,66,validation,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1
62476,62478,DB01197,DB04948,66,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1
62480,62482,DB01029,DB04948,66,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1
62492,62494,DB00606,DB04948,66,validation,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1
62498,62500,DB01170,DB04948,66,validation,NC(N)=NCCN1CCCCCCC1,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1
62509,62511,DB01320,DB00252,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1
62515,62517,DB01351,DB00252,25,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1
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62906,62910,DB09291,DB00740,9,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,NC1=NC2=C(S1)C=C(OC(F)(F)F)C=C2
62919,62923,DB04839,DB00740,8,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],NC1=NC2=C(S1)C=C(OC(F)(F)F)C=C2
62920,62924,DB06210,DB00740,9,validation,CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1,NC1=NC2=C(S1)C=C(OC(F)(F)F)C=C2
62927,62931,DB00252,DB09117,53,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CC1OC(C)OC(C)O1
62939,62943,DB00599,DB09117,53,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CC1OC(C)OC(C)O1
62940,62944,DB01437,DB09117,53,validation,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1,CC1OC(C)OC(C)O1
62954,62958,DB01142,DB09117,53,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,CC1OC(C)OC(C)O1
62955,62959,DB00176,DB09117,53,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CC1OC(C)OC(C)O1
62962,62966,DB00230,DB09117,53,validation,CC(C)C[C@H](CN)CC(O)=O,CC1OC(C)OC(C)O1
62969,62973,DB04953,DB09117,53,validation,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1,CC1OC(C)OC(C)O1
62974,62978,DB00477,DB09117,53,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CC1OC(C)OC(C)O1
62984,62988,DB09128,DB09117,53,validation,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1,CC1OC(C)OC(C)O1
62985,62989,DB12532,DB09117,53,validation,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1,CC1OC(C)OC(C)O1
62997,63001,DB00737,DB09117,53,validation,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1,CC1OC(C)OC(C)O1
63001,63005,DB01189,DB09117,53,validation,FC(F)OC(F)C(F)(F)F,CC1OC(C)OC(C)O1
63006,63010,DB00486,DB09117,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CC1OC(C)OC(C)O1
63008,63012,DB08872,DB09117,53,validation,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1,CC1OC(C)OC(C)O1
63009,63013,DB00508,DB09117,53,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CC1OC(C)OC(C)O1
63014,63018,DB01209,DB09117,53,validation,[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N,CC1OC(C)OC(C)O1
63017,63021,DB01452,DB09117,53,validation,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O,CC1OC(C)OC(C)O1
63036,63040,DB00527,DB09117,53,validation,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,CC1OC(C)OC(C)O1
63037,63041,DB06282,DB09117,53,validation,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CC1OC(C)OC(C)O1
63039,63043,DB00318,DB09117,53,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CC1OC(C)OC(C)O1
63042,63046,DB00423,DB09117,53,validation,COC1=CC=CC=C1OCC(O)COC(N)=O,CC1OC(C)OC(C)O1
63045,63049,DB04841,DB09117,53,validation,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1,CC1OC(C)OC(C)O1
63047,63051,DB09071,DB09117,53,validation,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1,CC1OC(C)OC(C)O1
63052,63056,DB00835,DB09117,53,validation,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1,CC1OC(C)OC(C)O1
63056,63060,DB00897,DB09117,53,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,CC1OC(C)OC(C)O1
63066,63070,DB01161,DB09117,53,validation,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1,CC1OC(C)OC(C)O1
63077,63081,DB01178,DB09117,53,validation,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O,CC1OC(C)OC(C)O1
63083,63087,DB01227,DB09117,53,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CC1OC(C)OC(C)O1
63086,63090,DB01567,DB09117,53,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CC1OC(C)OC(C)O1
63095,63099,DB01624,DB09117,53,validation,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CC1OC(C)OC(C)O1
63100,63104,DB00907,DB09117,53,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CC1OC(C)OC(C)O1
63107,63111,DB00985,DB09117,53,validation,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CC1OC(C)OC(C)O1
63109,63113,DB00297,DB09117,53,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CC1OC(C)OC(C)O1
63112,63116,DB00898,DB09117,53,validation,CCO,CC1OC(C)OC(C)O1
63133,63137,DB01589,DB09117,53,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,CC1OC(C)OC(C)O1
63136,63140,DB01433,DB09117,53,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CC1OC(C)OC(C)O1
63143,63147,DB00454,DB09117,53,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,CC1OC(C)OC(C)O1
63146,63150,DB11609,DB09117,53,validation,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CC1OC(C)OC(C)O1
63151,63155,DB00475,DB09117,53,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,CC1OC(C)OC(C)O1
63158,63162,DB01081,DB09117,53,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CC1OC(C)OC(C)O1
63162,63166,DB06144,DB09117,53,validation,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2,CC1OC(C)OC(C)O1
63177,63181,DB06201,DB09117,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CC1OC(C)OC(C)O1
63181,63185,DB00564,DB09119,25,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12
63183,63187,DB01174,DB09119,8,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12
63185,63189,DB00230,DB09119,12,validation,CC(C)C[C@H](CN)CC(O)=O,CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12
63186,63190,DB00358,DB09119,12,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12
63193,63197,DB00474,DB00292,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1
63200,63204,DB00476,DB00292,34,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1
63208,63212,DB01151,DB00292,34,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1
63210,63214,DB00458,DB00292,34,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1
63212,63216,DB00230,DB00292,13,validation,CC(C)C[C@H](CN)CC(O)=O,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1
63215,63219,DB04896,DB00292,34,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1
63220,63224,DB00246,DB00292,25,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1
63229,63233,DB00611,DB00292,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1
63235,63239,DB01595,DB00292,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1
63237,63241,DB01189,DB00292,25,validation,FC(F)OC(F)C(F)(F)F,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1
63240,63244,DB00334,DB00292,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1
63241,63245,DB00402,DB00292,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1
63249,63253,DB00318,DB00292,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1
63252,63256,DB00850,DB00292,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1
63270,63274,DB00679,DB00292,25,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1
63283,63287,DB08815,DB00292,25,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1
63287,63291,DB00962,DB00292,25,validation,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1
63289,63293,DB00454,DB00292,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1
63290,63294,DB00497,DB00292,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1
63307,63311,DB00252,DB04841,8,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63316,63320,DB00238,DB04841,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63317,63321,DB01201,DB04841,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63320,63324,DB01351,DB04841,25,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63324,63328,DB09280,DB04841,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63329,63333,DB01601,DB04841,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63340,63344,DB01118,DB04841,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63341,63345,DB00924,DB04841,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63342,63346,DB01097,DB04841,5,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63348,63352,DB08816,DB04841,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63350,63354,DB00936,DB04841,25,validation,OC(=O)C1=CC=CC=C1O,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63354,63358,DB00735,DB04841,25,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63358,63362,DB01015,DB04841,5,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63360,63364,DB00726,DB04841,25,validation,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63365,63369,DB01142,DB04841,25,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63366,63370,DB00359,DB04841,5,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63368,63372,DB00176,DB04841,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63374,63378,DB00588,DB04841,25,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63379,63383,DB01104,DB04841,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63390,63394,DB01580,DB04841,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63403,63407,DB00257,DB04841,25,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63404,63408,DB00243,DB04841,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63420,63424,DB09065,DB04841,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63429,63433,DB06697,DB04841,25,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63431,63435,DB00349,DB04841,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63436,63440,DB04868,DB04841,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63437,63441,DB00477,DB04841,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63441,63445,DB00169,DB04841,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63450,63454,DB01188,DB04841,25,validation,CC1=CC(=O)N(O)C(=C1)C1CCCCC1,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63459,63463,DB00793,DB04841,25,validation,ClC1=CC(Cl)=C(Cl)C=C1OCC#CI,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63461,63465,DB00362,DB04841,25,validation,[H][C@@]12C[C@@H](O)CN1C(=O)[C@@]([H])(NC(=O)[C@H](C[C@@H](O)[C@@H](O)NC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@@H](C)O)NC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(OCCCCC)C=C1)[C@@H](C)O,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63463,63467,DB01157,DB04841,25,validation,COC1=CC(NCC2=C(C)C3=C(C=C2)N=C(N)N=C3N)=CC(OC)=C1OC,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63465,63469,DB00826,DB04841,25,validation,[H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@]4([H])O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC(=O)\C=C\[C@@]1([H])O2)O3,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63472,63476,DB04794,DB04841,25,validation,C1=CN(C=N1)C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63486,63490,DB01440,DB04841,25,validation,OCCCC([O-])=O,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63487,63491,DB12532,DB04841,25,validation,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63510,63514,DB09085,DB04841,25,validation,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63517,63521,DB00831,DB04841,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63518,63522,DB00933,DB04841,25,validation,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63519,63523,DB08987,DB04841,25,validation,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63520,63524,DB00934,DB04841,25,validation,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63521,63525,DB01114,DB04841,25,validation,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63530,63534,DB00593,DB04841,25,validation,CCC1(C)CC(=O)NC1=O,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63550,63554,DB06216,DB04841,25,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63558,63562,DB00231,DB04841,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63564,63568,DB00750,DB04841,25,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63566,63570,DB01267,DB04841,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63570,63574,DB00652,DB04841,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63571,63575,DB06288,DB04841,25,validation,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63572,63576,DB01178,DB04841,25,validation,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63574,63578,DB01065,DB04841,25,validation,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63576,63580,DB00753,DB04841,25,validation,FC(F)OC(Cl)C(F)(F)F,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63581,63585,DB01018,DB04841,25,validation,NC(=N)NC(=O)CC1=C(Cl)C=CC=C1Cl,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63582,63586,DB01239,DB04841,25,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63587,63591,DB01192,DB04841,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63610,63614,DB00645,DB04841,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63611,63615,DB00842,DB04841,25,validation,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63625,63629,DB01433,DB04841,25,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63631,63635,DB00455,DB04841,25,validation,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63633,63637,DB01002,DB04841,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63636,63640,DB00633,DB04841,25,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63649,63653,DB00228,DB04841,25,validation,FC(F)OC(F)(F)C(F)Cl,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63653,63657,DB01621,DB04841,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63657,63661,DB00697,DB04841,25,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63663,63667,DB09118,DB04841,5,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63668,63672,DB01321,DB04841,5,validation,CO[C@H]1[C@H](OC(=O)C)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)CC(C)C)[C@](C)(O)C2)[C@H](N(C)C)[C@H]1O,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63671,63675,DB00852,DB04841,39,validation,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63672,63676,DB00177,DB04841,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63677,63681,DB00544,DB04841,5,validation,FC1=CNC(=O)NC1=O,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63684,63688,DB00937,DB04841,39,validation,CCN(CC)C(C)C(=O)C1=CC=CC=C1,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63688,63692,DB05219,DB04841,5,validation,OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63690,63694,DB00549,DB04841,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63695,63699,DB06201,DB04841,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63697,63701,DB13231,DB04841,12,validation,[Ca++].CC(O)C([O-])=O.CC(O)C([O-])=O,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63699,63703,DB01164,DB04841,12,validation,[Cl-].[Cl-].[Ca++],FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63705,63709,DB09330,DB04841,8,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
63711,63715,DB01037,DB00964,25,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1
63722,63726,DB01626,DB00964,25,validation,CN(CC#C)CC1=CC=CC=C1,NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1
63728,63732,DB01351,DB00964,66,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1
63730,63734,DB00474,DB00964,66,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1
63733,63737,DB00590,DB00964,25,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1,NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1
63735,63739,DB00706,DB00964,25,validation,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O,NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1
63738,63742,DB00346,DB00964,41,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1
63739,63743,DB00598,DB00964,25,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1
63742,63746,DB00370,DB00964,34,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1,NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1
63746,63750,DB00661,DB00964,25,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1
63749,63753,DB00343,DB00964,25,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1
63754,63758,DB01142,DB00964,34,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1
63756,63760,DB01151,DB00964,34,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1
63757,63761,DB01242,DB00964,34,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1
63760,63764,DB08918,DB00964,80,validation,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1,NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1
63765,63769,DB00335,DB00964,25,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1
63770,63774,DB01580,DB00964,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1
63774,63778,DB00521,DB00964,25,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1
63776,63780,DB00484,DB00964,25,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1
63783,63787,DB00477,DB00964,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1
63786,63790,DB00381,DB00964,25,validation,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC,NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1
63791,63795,DB00295,DB00964,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1
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65516,65520,DB01250,DB01200,63,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
65519,65523,DB09167,DB01200,34,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
65527,65531,DB09289,DB01200,34,validation,CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
65532,65536,DB06718,DB01200,63,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC3=NNC=C3C[C@]12C,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
65538,65542,DB11079,DB01200,63,validation,OCCN(CCO)CCO.OC(=O)C1=CC=CC=C1O,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
65539,65543,DB00472,DB01200,25,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
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65543,65547,DB01185,DB01200,63,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
65552,65556,DB00227,DB01200,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
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65561,65565,DB04576,DB01200,63,validation,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
65572,65576,DB00263,DB01200,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
65575,65579,DB00104,DB01200,9,validation,[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
65579,65583,DB00285,DB01200,25,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
65580,65584,DB06335,DB01200,9,validation,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
65584,65588,DB00203,DB01200,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
65596,65600,DB01026,DB01200,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
65602,65606,DB00289,DB01200,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
65603,65607,DB01264,DB01200,5,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
65607,65611,DB09065,DB01200,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
65610,65614,DB01072,DB01200,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
65614,65618,DB08899,DB01200,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
65627,65631,DB06216,DB01200,12,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
65628,65632,DB09224,DB01200,12,validation,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
65638,65642,DB08815,DB01200,12,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
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65643,65647,DB00696,DB01200,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
65650,65654,DB00889,DB01200,78,validation,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
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65671,65675,DB09099,DB01200,9,validation,CC(O)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CSSCC(NC(=O)C(CO)NC1=O)C(O)=O)NC(=O)CNC(=O)C(C)N)C(C)O,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
65678,65682,DB09042,DB01200,78,validation,CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
65687,65691,DB00778,DB01200,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
65694,65698,DB09330,DB01200,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
65696,65700,DB06148,DB01202,12,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21,CC[C@H](N1CCCC1=O)C(N)=O
65701,65705,DB01154,DB01202,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CC[C@H](N1CCCC1=O)C(N)=O
65708,65712,DB00418,DB01202,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CC[C@H](N1CCCC1=O)C(N)=O
65709,65713,DB00474,DB01202,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CC[C@H](N1CCCC1=O)C(N)=O
65715,65719,DB00924,DB01202,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CC[C@H](N1CCCC1=O)C(N)=O
65725,65729,DB01142,DB01202,25,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,CC[C@H](N1CCCC1=O)C(N)=O
65727,65731,DB01151,DB01202,25,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CC[C@H](N1CCCC1=O)C(N)=O
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67139,67143,DB00653,DB00628,53,validation,[Mg++].[O-]S([O-])(=O)=O,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
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67241,67245,DB00268,DB00629,5,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,NC(N)=NN=CC1=C(Cl)C=CC=C1Cl
67246,67250,DB09198,DB00629,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,NC(N)=NN=CC1=C(Cl)C=CC=C1Cl
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67267,67271,DB13783,DB00629,12,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,NC(N)=NN=CC1=C(Cl)C=CC=C1Cl
67268,67272,DB00275,DB00629,66,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,NC(N)=NN=CC1=C(Cl)C=CC=C1Cl
67275,67279,DB00519,DB00629,66,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,NC(N)=NN=CC1=C(Cl)C=CC=C1Cl
67277,67281,DB00542,DB00629,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O,NC(N)=NN=CC1=C(Cl)C=CC=C1Cl
67289,67293,DB01119,DB00629,66,validation,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2,NC(N)=NN=CC1=C(Cl)C=CC=C1Cl
67291,67295,DB09282,DB00629,66,validation,CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1,NC(N)=NN=CC1=C(Cl)C=CC=C1Cl
67304,67308,DB11079,DB00819,25,validation,OCCN(CCO)CCO.OC(=O)C1=CC=CC=C1O,CC(=O)NC1=NN=C(S1)S(N)(=O)=O
67311,67315,DB00320,DB00819,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CC(=O)NC1=NN=C(S1)S(N)(=O)=O
67314,67318,DB01466,DB00819,25,validation,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CC(=O)NC1=NN=C(S1)S(N)(=O)=O
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67326,67330,DB01227,DB00819,25,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CC(=O)NC1=NN=C(S1)S(N)(=O)=O
67327,67331,DB01192,DB00819,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CC(=O)NC1=NN=C(S1)S(N)(=O)=O
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67334,67338,DB00497,DB00819,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CC(=O)NC1=NN=C(S1)S(N)(=O)=O
67340,67344,DB00248,DB00819,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,CC(=O)NC1=NN=C(S1)S(N)(=O)=O
67341,67345,DB01200,DB00819,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CC(=O)NC1=NN=C(S1)S(N)(=O)=O
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67343,67347,DB01186,DB00819,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,CC(=O)NC1=NN=C(S1)S(N)(=O)=O
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67353,67357,DB00752,DB05541,5,validation,NC1CC1C1=CC=CC=C1,CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1
67365,67369,DB00418,DB05541,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1
67368,67372,DB01601,DB05541,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1
67369,67373,DB00705,DB05541,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1
67374,67378,DB09167,DB05541,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1
67382,67386,DB01015,DB05541,5,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1
67388,67392,DB01083,DB05541,8,validation,CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O,CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1
67389,67393,DB00215,DB05541,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1
67390,67394,DB00715,DB05541,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1
67391,67395,DB01149,DB05541,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1
67406,67410,DB00196,DB05541,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1
67408,67412,DB00220,DB05541,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1
67412,67416,DB01167,DB05541,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1
67414,67418,DB12332,DB05541,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1
67415,67419,DB00257,DB05541,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1
67422,67426,DB05521,DB05541,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1
67425,67429,DB00951,DB05541,5,validation,NNC(=O)C1=CC=NC=C1,CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1
67430,67434,DB00224,DB05541,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1
67438,67442,DB00091,DB05541,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1
67455,67459,DB09120,DB05541,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1
67458,67462,DB00313,DB05541,5,validation,CCCC(CCC)C(O)=O,CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1
67468,67472,DB08881,DB05541,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1
67470,67474,DB00544,DB05541,5,validation,FC1=CNC(=O)NC1=O,CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1
67471,67475,DB01101,DB05541,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1
67472,67476,DB04572,DB05541,5,validation,S=P(N1CC1)(N1CC1)N1CC1,CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1
67478,67482,DB01685,DB05541,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1
67481,67485,DB09048,DB05541,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1
67484,67488,DB01609,DB05541,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1
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67904,67908,DB00327,DB00268,77,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
67906,67910,DB04841,DB00268,77,validation,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
67911,67915,DB00434,DB00268,77,validation,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
67914,67918,DB00206,DB00268,77,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
67922,67926,DB00237,DB00268,77,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
67924,67928,DB00231,DB00268,77,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
67927,67931,DB01161,DB00268,77,validation,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
67930,67934,DB00750,DB00268,77,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
67931,67935,DB01224,DB00268,77,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
67932,67936,DB01267,DB00268,77,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
67935,67939,DB00899,DB00268,77,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
67937,67941,DB06288,DB00268,77,validation,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
67938,67942,DB01178,DB00268,77,validation,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
67950,67954,DB01239,DB00268,77,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
67954,67958,DB00628,DB00268,77,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
67956,67960,DB01624,DB00268,77,validation,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
67963,67967,DB01202,DB00268,77,validation,CC[C@H](N1CCCC1=O)C(N)=O,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
67966,67970,DB00186,DB00268,77,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
67970,67974,DB00297,DB00268,77,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
67971,67975,DB00296,DB00268,77,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
67977,67981,DB00813,DB00268,77,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
67981,67985,DB13872,DB00268,77,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
67983,67987,DB00645,DB00268,77,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
67997,68001,DB01433,DB00268,77,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
68005,68009,DB01002,DB00268,77,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
68006,68010,DB00323,DB00268,77,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
68009,68013,DB00647,DB00268,77,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
68010,68014,DB00497,DB00268,77,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
68014,68018,DB01086,DB00268,77,validation,CCOC(=O)C1=CC=C(N)C=C1,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
68023,68027,DB06144,DB00268,77,validation,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
68024,68028,DB00854,DB00268,77,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
68028,68032,DB09117,DB00268,77,validation,CC1OC(C)OC(C)O1,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
68033,68037,DB01501,DB00268,77,validation,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
68038,68042,DB01233,DB00268,12,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
68041,68045,DB01200,DB00268,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
68050,68054,DB09227,DB00268,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
68051,68055,DB01054,DB00268,25,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
68064,68068,DB00922,DB00268,25,validation,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
68067,68071,DB00413,DB00268,25,validation,CCCN[C@H]1CCC2=C(C1)SC(N)=N2,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
68068,68072,DB00692,DB00268,25,validation,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
68070,68074,DB08881,DB00268,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
68071,68075,DB09073,DB00268,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
68074,68078,DB00379,DB00268,5,validation,CC(N)COC1=C(C)C=CC=C1C,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
68077,68081,DB00300,DB00268,5,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
68080,68084,DB09048,DB00268,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
68083,68087,DB04839,DB00268,8,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
68086,68090,DB09330,DB00268,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
68089,68093,DB00747,DB00794,25,validation,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68097,68101,DB01437,DB00794,25,validation,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68102,68106,DB01083,DB00794,8,validation,CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68103,68107,DB00501,DB00794,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68106,68110,DB00484,DB00794,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68120,68124,DB01563,DB00794,25,validation,OC(O)C(Cl)(Cl)Cl,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68121,68125,DB01440,DB00794,25,validation,OCCCC([O-])=O,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68124,68128,DB09017,DB00794,25,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68125,68129,DB00611,DB00794,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68126,68130,DB00660,DB00794,25,validation,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68128,68132,DB00557,DB00794,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68131,68135,DB00450,DB00794,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68142,68146,DB00334,DB00794,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68149,68153,DB00409,DB00794,25,validation,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68153,68157,DB00801,DB00794,25,validation,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68161,68165,DB00206,DB00794,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68166,68170,DB01353,DB00794,25,validation,CCCCC1(CC)C(=O)NC(=O)NC1=O,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68176,68180,DB01178,DB00794,25,validation,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68177,68181,DB00875,DB00794,25,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68179,68183,DB09342,DB00794,25,validation,CCCOC1=CC(N)=CC=C1C(=O)OCCN(CC)CC,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68180,68184,DB01239,DB00794,25,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68184,68188,DB00996,DB00794,25,validation,NCC1(CC(O)=O)CCCCC1,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68186,68190,DB00186,DB00794,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68196,68200,DB01623,DB00794,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68197,68201,DB01615,DB00794,25,validation,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68201,68205,DB01618,DB00794,25,validation,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68208,68212,DB00427,DB00794,25,validation,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68209,68213,DB01545,DB00794,25,validation,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68211,68215,DB00228,DB00794,25,validation,FC(F)OC(F)(F)C(F)Cl,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68215,68219,DB00697,DB00794,25,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68217,68221,DB00358,DB00794,12,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68218,68222,DB08912,DB00794,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68223,68227,DB09099,DB00794,25,validation,CC(O)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CSSCC(NC(=O)C(CO)NC1=O)C(O)=O)NC(=O)CNC(=O)C(C)N)C(C)O,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68225,68229,DB11596,DB00794,8,validation,NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2C=O)N1,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68226,68230,DB00819,DB00794,25,validation,CC(=O)NC1=NN=C(S1)S(N)(=O)=O,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68230,68234,DB01284,DB00794,19,validation,CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(O)=O,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1
68231,68235,DB06148,DB04953,12,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68232,68236,DB00967,DB04953,25,validation,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68234,68238,DB00752,DB04953,25,validation,NC1CC1C1=CC=CC=C1,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68241,68245,DB00312,DB04953,25,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68248,68252,DB01437,DB04953,25,validation,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68252,68256,DB01236,DB04953,25,validation,FCOC(C(F)(F)F)C(F)(F)F,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68253,68257,DB00768,DB04953,25,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68260,68264,DB01142,DB04953,25,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68262,68266,DB01151,DB04953,25,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68264,68268,DB01242,DB04953,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68265,68269,DB00458,DB04953,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68266,68270,DB00588,DB04953,25,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68267,68271,DB00193,DB04953,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68268,68272,DB00230,DB04953,12,validation,CC(C)C[C@H](CN)CC(O)=O,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68276,68280,DB01075,DB04953,25,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68277,68281,DB00656,DB04953,25,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68280,68284,DB09068,DB04953,25,validation,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68286,68290,DB09017,DB04953,25,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68291,68295,DB00557,DB04953,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68296,68300,DB00737,DB04953,25,validation,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68297,68301,DB01595,DB04953,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68298,68302,DB00653,DB04953,53,validation,[Mg++].[O-]S([O-])(=O)=O,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68312,68316,DB01219,DB04953,25,validation,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68313,68317,DB01452,DB04953,25,validation,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68315,68319,DB00933,DB04953,25,validation,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68318,68322,DB01114,DB04953,25,validation,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68319,68323,DB00405,DB04953,25,validation,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68324,68328,DB00961,DB04953,25,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68334,68338,DB00313,DB04953,25,validation,CCCC(CCC)C(O)=O,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68337,68341,DB00327,DB04953,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68339,68343,DB04841,DB04953,25,validation,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68341,68345,DB00850,DB04953,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68343,68347,DB00434,DB04953,25,validation,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68344,68348,DB00433,DB04953,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68347,68351,DB06594,DB04953,25,validation,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68360,68364,DB09224,DB04953,25,validation,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68362,68366,DB00292,DB04953,25,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68368,68372,DB01065,DB04953,25,validation,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68369,68373,DB00753,DB04953,25,validation,FC(F)OC(Cl)C(F)(F)F,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68379,68383,DB01192,DB04953,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68380,68384,DB01198,DB04953,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68386,68390,DB00996,DB04953,25,validation,NCC1(CC(O)=O)CCCCC1,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68387,68391,DB00189,DB04953,25,validation,[H]C(Cl)=CC(O)(CC)C#C,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68389,68393,DB00181,DB04953,25,validation,NCC(CC(O)=O)C1=CC=C(Cl)C=C1,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68408,68412,DB00395,DB04953,25,validation,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68413,68417,DB01588,DB04953,25,validation,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68425,68429,DB00323,DB04953,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68427,68431,DB00633,DB04953,25,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68432,68436,DB00356,DB04953,25,validation,ClC1=CC2=C(OC(=O)N2)C=C1,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68435,68439,DB09166,DB04953,25,validation,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68436,68440,DB00427,DB04953,25,validation,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68440,68444,DB00228,DB04953,25,validation,FC(F)OC(F)(F)C(F)Cl,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68444,68448,DB01621,DB04953,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68445,68449,DB00980,DB04953,25,validation,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68455,68459,DB06201,DB04953,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
68457,68461,DB00670,DB01320,9,validation,CN1CCN(CC(=O)N2C3=CC=CC=C3C(=O)NC3=C2N=CC=C3)CC1,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68466,68470,DB00474,DB01320,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68469,68473,DB01437,DB01320,25,validation,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68472,68476,DB09167,DB01320,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68481,68485,DB00344,DB01320,25,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68483,68487,DB01327,DB01320,7,validation,[H][C@]12SCC(CSC3=NN=C(C)S3)=C(N1C(=O)[C@H]2NC(=O)CN1C=NN=N1)C(O)=O,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68502,68506,DB05812,DB01320,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68507,68511,DB06712,DB01320,9,validation,COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68510,68514,DB00366,DB01320,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68511,68515,DB06204,DB01320,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68513,68517,DB01440,DB01320,25,validation,OCCCC([O-])=O,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68517,68521,DB09017,DB01320,25,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68520,68524,DB00470,DB01320,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68525,68529,DB00737,DB01320,25,validation,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68527,68531,DB00653,DB01320,9,validation,[Mg++].[O-]S([O-])(=O)=O,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68528,68532,DB01189,DB01320,25,validation,FC(F)OC(F)C(F)(F)F,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68538,68542,DB01209,DB01320,25,validation,[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68539,68543,DB01452,DB01320,25,validation,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68545,68549,DB00405,DB01320,25,validation,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68548,68552,DB00408,DB01320,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68558,68562,DB00341,DB01320,25,validation,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68559,68563,DB00434,DB01320,25,validation,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68562,68566,DB00897,DB01320,9,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68574,68578,DB01267,DB01320,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68576,68580,DB00899,DB01320,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68581,68585,DB01567,DB01320,9,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68583,68587,DB01239,DB01320,25,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68592,68596,DB00985,DB01320,25,validation,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68594,68598,DB00898,DB01320,53,validation,CCO,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68595,68599,DB13872,DB01320,9,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68600,68604,DB00391,DB01320,25,validation,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68605,68609,DB01589,DB01320,9,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68607,68611,DB01433,DB01320,25,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68614,68618,DB00633,DB01320,25,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68616,68620,DB00475,DB01320,9,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68622,68626,DB01081,DB01320,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68630,68634,DB01489,DB01320,9,validation,CN(C)C(=O)OC1N=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)N(C)C1=O,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68639,68643,DB09227,DB01320,9,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
68640,68644,DB00393,DB01320,9,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
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68714,68720,DB00611,DB01174,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1
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68721,68727,DB00334,DB01174,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1
68729,68735,DB00652,DB01174,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1
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68733,68739,DB00996,DB01174,25,validation,NCC1(CC(O)=O)CCCCC1,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1
68734,68740,DB00186,DB01174,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1
68736,68742,DB01081,DB01174,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1
68743,68749,DB00852,DB01174,8,validation,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1
68744,68750,DB00435,DB01174,25,validation,[N]=O,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1
68745,68751,DB00205,DB01174,5,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1
68746,68752,DB00544,DB01174,5,validation,FC1=CNC(=O)NC1=O,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1
68758,68764,DB01685,DB01174,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1
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68777,68783,DB01390,DB00996,8,validation,[Na+].OC([O-])=O,NCC1(CC(O)=O)CCCCC1
68783,68789,DB00312,DB00996,25,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,NCC1(CC(O)=O)CCCCC1
68784,68790,DB01201,DB00996,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,NCC1(CC(O)=O)CCCCC1
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68809,68815,DB00484,DB00996,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,NCC1(CC(O)=O)CCCCC1
68810,68816,DB00196,DB00996,9,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,NCC1(CC(O)=O)CCCCC1
68815,68821,DB01026,DB00996,25,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,NCC1(CC(O)=O)CCCCC1
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68821,68827,DB00199,DB00996,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,NCC1(CC(O)=O)CCCCC1
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68826,68832,DB00420,DB00996,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,NCC1(CC(O)=O)CCCCC1
68835,68841,DB08943,DB00996,25,validation,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=C(Cl)C=CC=C1Cl,NCC1(CC(O)=O)CCCCC1
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68863,68869,DB00470,DB00996,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,NCC1(CC(O)=O)CCCCC1
68868,68874,DB09072,DB00996,53,validation,[Na+].OCCCC([O-])=O,NCC1(CC(O)=O)CCCCC1
68873,68879,DB00404,DB00996,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,NCC1(CC(O)=O)CCCCC1
68878,68884,DB00327,DB00996,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,NCC1(CC(O)=O)CCCCC1
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68882,68888,DB00206,DB00996,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,NCC1(CC(O)=O)CCCCC1
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68897,68903,DB00813,DB00996,25,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,NCC1(CC(O)=O)CCCCC1
68901,68907,DB00454,DB00996,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,NCC1(CC(O)=O)CCCCC1
68902,68908,DB00497,DB00996,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,NCC1(CC(O)=O)CCCCC1
68905,68911,DB00854,DB00996,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,NCC1(CC(O)=O)CCCCC1
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68919,68925,DB11348,DB00996,12,validation,[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O,NCC1(CC(O)=O)CCCCC1
68921,68927,DB00615,DB08992,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CCC1=CC=C(C=C1)C(=O)C(C)CN1CCCCC1
68922,68928,DB01154,DB08992,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CCC1=CC=C(C=C1)C(=O)C(C)CN1CCCCC1
68926,68932,DB01174,DB08992,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CCC1=CC=C(C=C1)C(=O)C(C)CN1CCCCC1
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68953,68959,DB00196,DB08992,9,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CCC1=CC=C(C=C1)C(=O)C(C)CN1CCCCC1
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68964,68970,DB00857,DB08992,25,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,CCC1=CC=C(C=C1)C(=O)C(C)CN1CCCCC1
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68976,68982,DB00362,DB08992,25,validation,[H][C@@]12C[C@@H](O)CN1C(=O)[C@@]([H])(NC(=O)[C@H](C[C@@H](O)[C@@H](O)NC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@@H](C)O)NC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(OCCCCC)C=C1)[C@@H](C)O,CCC1=CC=C(C=C1)C(=O)C(C)CN1CCCCC1
68979,68985,DB01422,DB08992,25,validation,OC1=C2N=CC=CC2=C(C=C1)[N+]([O-])=O,CCC1=CC=C(C=C1)C(=O)C(C)CN1CCCCC1
68986,68992,DB03793,DB08992,25,validation,OC(=O)C1=CC=CC=C1,CCC1=CC=C(C=C1)C(=O)C(C)CN1CCCCC1
68988,68994,DB00877,DB08992,25,validation,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC,CCC1=CC=C(C=C1)C(=O)C(C)CN1CCCCC1
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68998,69004,DB11093,DB08992,12,validation,[Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,CCC1=CC=C(C=C1)C(=O)C(C)CN1CCCCC1
69004,69010,DB11126,DB08992,12,validation,[Ca++].[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O.[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O,CCC1=CC=C(C=C1)C(=O)C(C)CN1CCCCC1
69006,69012,DB06148,DB00776,12,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21,NC(=O)N1C2=CC=CC=C2CC(=O)C2=CC=CC=C12
69010,69016,DB01174,DB00776,11,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,NC(=O)N1C2=CC=CC=C2CC(=O)C2=CC=CC=C12
69013,69019,DB09119,DB00776,25,validation,CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12,NC(=O)N1C2=CC=CC=C2CC(=O)C2=CC=CC=C12
69018,69024,DB00808,DB00776,25,validation,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O,NC(=O)N1C2=CC=CC=C2CC(=O)C2=CC=CC=C12
69021,69027,DB00880,DB00776,25,validation,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1,NC(=O)N1C2=CC=CC=C2CC(=O)C2=CC=CC=C12
69029,69035,DB06148,DB06711,12,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21,C(C1=NCCN1)C1=CC=CC2=CC=CC=C12
69033,69039,DB01162,DB06711,41,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1,C(C1=NCCN1)C1=CC=CC2=CC=CC=C12
69036,69042,DB00346,DB06711,41,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,C(C1=NCCN1)C1=CC=CC2=CC=CC=C12
69047,69053,DB01142,DB06711,34,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,C(C1=NCCN1)C1=CC=CC2=CC=CC=C12
69066,69072,DB01171,DB00714,5,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23
69073,69079,DB01174,DB00714,66,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23
69075,69081,DB00849,DB00714,66,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23
69089,69095,DB00540,DB00714,34,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23
69102,69108,DB00334,DB00714,12,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23
69121,69127,DB11699,DB00714,66,validation,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(=O)C1=CNC3=CC=CC=C13)N2C,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23
69125,69131,DB06148,DB00484,12,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12
69126,69132,DB01168,DB00484,25,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12
69128,69134,DB00182,DB00484,25,validation,CC(N)CC1=CC=CC=C1,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12
69132,69138,DB00780,DB00484,25,validation,NNCCC1=CC=CC=C1,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12
69133,69139,DB01171,DB00484,25,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12
69134,69140,DB01367,DB00484,25,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12
69136,69142,DB00752,DB00484,25,validation,NC1CC1C1=CC=CC=C1,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12
69139,69145,DB01626,DB00484,25,validation,CN(CC#C)CC1=CC=CC=C1,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12
69141,69147,DB00706,DB00484,25,validation,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12
69155,69161,DB00285,DB00484,80,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12
69158,69164,DB00820,DB00484,46,validation,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12
69167,69173,DB08883,DB00484,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12
69170,69176,DB00450,DB00484,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12
69178,69184,DB01200,DB00484,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12
69180,69186,DB01169,DB00484,25,validation,O=[As]O[As]=O,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12
69186,69192,DB09292,DB00484,25,validation,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12
69196,69202,DB01392,DB00484,34,validation,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12
69197,69203,DB00422,DB00484,34,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12
69199,69205,DB09220,DB00484,66,validation,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12
69203,69209,DB01168,DB06262,25,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,N[C@@H]([C@H](O)C1=CC(O)=C(O)C=C1)C(O)=O
69207,69213,DB01247,DB06262,25,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,N[C@@H]([C@H](O)C1=CC(O)=C(O)C=C1)C(O)=O
69209,69215,DB00780,DB06262,25,validation,NNCCC1=CC=CC=C1,N[C@@H]([C@H](O)C1=CC(O)=C(O)C=C1)C(O)=O
69211,69217,DB01367,DB06262,25,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,N[C@@H]([C@H](O)C1=CC(O)=C(O)C=C1)C(O)=O
69213,69219,DB00752,DB06262,25,validation,NC1CC1C1=CC=CC=C1,N[C@@H]([C@H](O)C1=CC(O)=C(O)C=C1)C(O)=O
69214,69220,DB09241,DB06262,25,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,N[C@@H]([C@H](O)C1=CC(O)=C(O)C=C1)C(O)=O
69215,69221,DB09245,DB06262,25,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,N[C@@H]([C@H](O)C1=CC(O)=C(O)C=C1)C(O)=O
69254,69260,DB06684,DB06262,61,validation,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1,N[C@@H]([C@H](O)C1=CC(O)=C(O)C=C1)C(O)=O
69260,69266,DB00315,DB06262,61,validation,CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12,N[C@@H]([C@H](O)C1=CC(O)=C(O)C=C1)C(O)=O
69264,69270,DB00211,DB06262,61,validation,COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1,N[C@@H]([C@H](O)C1=CC(O)=C(O)C=C1)C(O)=O
69265,69271,DB06698,DB06262,12,validation,CNCCC1=CC=CC=N1,N[C@@H]([C@H](O)C1=CC(O)=C(O)C=C1)C(O)=O
69274,69280,DB01171,DB01267,25,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69275,69281,DB01367,DB01267,25,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69277,69283,DB00915,DB01267,75,validation,NC12CC3CC(CC(C3)C1)C2,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69287,69293,DB00675,DB01267,75,validation,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69290,69296,DB01254,DB01267,75,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69299,69305,DB00476,DB01267,34,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69303,69309,DB01017,DB01267,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69305,69311,DB00344,DB01267,34,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69310,69316,DB01151,DB01267,34,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69311,69317,DB01155,DB01267,75,validation,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69330,69336,DB00285,DB01267,75,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
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69339,69345,DB08865,DB01267,75,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69343,69349,DB01026,DB01267,75,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69354,69360,DB01072,DB01267,75,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69356,69362,DB00622,DB01267,75,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69361,69367,DB00320,DB01267,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69366,69372,DB00656,DB01267,75,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
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69369,69375,DB08883,DB01267,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
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69377,69383,DB09072,DB01267,53,validation,[Na+].OCCCC([O-])=O,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69379,69385,DB00334,DB01267,75,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69380,69386,DB00402,DB01267,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69381,69387,DB00831,DB01267,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69386,69392,DB00802,DB01267,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69397,69403,DB00237,DB01267,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69398,69404,DB00231,DB01267,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69404,69410,DB00753,DB01267,75,validation,FC(F)OC(Cl)C(F)(F)F,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69407,69413,DB01238,DB01267,75,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69414,69420,DB00996,DB01267,25,validation,NCC1(CC(O)=O)CCCCC1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69416,69422,DB00818,DB01267,75,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69424,69430,DB00497,DB01267,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69425,69431,DB00475,DB01267,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69426,69432,DB01081,DB01267,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69435,69441,DB01233,DB01267,75,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69436,69442,DB01233,DB01267,25,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69441,69447,DB06825,DB01267,75,validation,CC(C)C[C@H](NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69443,69449,DB01165,DB01267,75,validation,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69445,69451,DB01259,DB01267,75,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69447,69453,DB00743,DB01267,75,validation,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69455,69461,DB01169,DB01267,31,validation,O=[As]O[As]=O,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69460,69466,DB06788,DB01267,75,validation,CC(O)=O.CC(O)=O.[H][C@@](CO)(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[C@]([H])(CC1=CN=CN1)N=C(O)[C@]1([H])CCC(O)=N1)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=N[C@]([H])(CC1=CN(CC2=CC=CC=C2)C=N1)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=NCC,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69461,69467,DB01001,DB01267,75,validation,CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69470,69476,DB05039,DB01267,75,validation,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69474,69480,DB00938,DB01267,75,validation,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69483,69489,DB01035,DB01267,31,validation,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69484,69490,DB00308,DB01267,31,validation,CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69485,69491,DB01184,DB01267,31,validation,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69486,69492,DB08881,DB01267,31,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69490,69496,DB00953,DB01267,25,validation,CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69493,69499,DB09042,DB01267,25,validation,CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69495,69501,DB00315,DB01267,25,validation,CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
69501,69507,DB00496,DB00734,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69505,69511,DB01171,DB00734,25,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69506,69512,DB01367,DB00734,66,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69509,69515,DB00615,DB00734,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69511,69517,DB01045,DB00734,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69517,69523,DB00238,DB00734,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69525,69531,DB00705,DB00734,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69527,69533,DB00421,DB00734,66,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69528,69534,DB00706,DB00734,66,validation,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69532,69538,DB01136,DB00734,66,validation,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69537,69543,DB01254,DB00734,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69540,69546,DB00321,DB00734,34,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69541,69547,DB01236,DB00734,66,validation,FCOC(C(F)(F)F)C(F)(F)F,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69549,69555,DB00343,DB00734,66,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69550,69556,DB00476,DB00734,5,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69552,69558,DB01017,DB00734,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69559,69565,DB00176,DB00734,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69571,69577,DB00695,DB00734,25,validation,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69576,69582,DB06700,DB00734,5,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69584,69590,DB01214,DB00734,66,validation,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69590,69596,DB00187,DB00734,66,validation,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69594,69600,DB00195,DB00734,66,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69598,69604,DB00203,DB00734,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69614,69620,DB05521,DB00734,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69616,69622,DB00951,DB00734,5,validation,NNC(=O)C1=CC=NC=C1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69619,69625,DB00188,DB00734,66,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69629,69635,DB01156,DB00734,5,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69631,69637,DB00091,DB00734,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69635,69641,DB08899,DB00734,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69638,69644,DB01232,DB00734,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69643,69649,DB08893,DB00734,5,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69649,69655,DB00381,DB00734,66,validation,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69658,69664,DB00450,DB00734,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69666,69672,DB00404,DB00734,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69670,69676,DB00313,DB00734,25,validation,CCCC(CCC)C(O)=O,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69683,69689,DB00753,DB00734,66,validation,FC(F)OC(Cl)C(F)(F)F,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69701,69707,DB00497,DB00734,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69704,69710,DB00690,DB00734,25,validation,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
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69706,69712,DB01159,DB00734,66,validation,FC(F)(F)C(Cl)Br,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69710,69716,DB00887,DB00734,25,validation,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69711,69717,DB01233,DB00734,25,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
69716,69722,DB01253,DB00734,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
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69901,69907,DB00501,DB06698,12,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CNCCC1=CC=CC=N1
69902,69908,DB00283,DB06698,12,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CNCCC1=CC=CC=N1
69905,69911,DB00366,DB06698,12,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,CNCCC1=CC=CC=N1
69913,69919,DB00434,DB06698,12,validation,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CNCCC1=CC=CC=N1
69918,69924,DB01176,DB06698,12,validation,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CNCCC1=CC=CC=N1
69923,69929,DB00927,DB06698,12,validation,NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1,CNCCC1=CC=CC=N1
69931,69937,DB06794,DB06698,12,validation,OC(=O)C(=O)NC1=CC(=CC(NC(=O)C(O)=O)=C1Cl)C#N,CNCCC1=CC=CC=N1
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69945,69951,DB01084,DB06698,12,validation,CCOCCN1C(=NC2=CC=CC=C12)N1CCCN(C)CC1,CNCCC1=CC=CC=N1
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69961,69967,DB00614,DB06694,66,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C
69973,69979,DB00312,DB06694,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C
69976,69982,DB01351,DB06694,6,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C
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71052,71058,DB01099,DB00653,25,validation,NC1=C(F)C=NC(=O)N1,[Mg++].[O-]S([O-])(=O)=O
71054,71060,DB01243,DB00653,25,validation,OC1=C(Cl)C=C(Cl)C2=C1N=CC=C2,[Mg++].[O-]S([O-])(=O)=O
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71056,71062,DB01422,DB00653,25,validation,OC1=C2N=CC=CC2=C(C=C1)[N+]([O-])=O,[Mg++].[O-]S([O-])(=O)=O
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71095,71101,DB00528,DB00653,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1,[Mg++].[O-]S([O-])(=O)=O
71098,71104,DB00568,DB00653,25,validation,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,[Mg++].[O-]S([O-])(=O)=O
71099,71105,DB01074,DB00653,25,validation,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1,[Mg++].[O-]S([O-])(=O)=O
71104,71110,DB13142,DB00653,12,validation,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O[Ca]OC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CO,[Mg++].[O-]S([O-])(=O)=O
71105,71111,DB01164,DB00653,12,validation,[Cl-].[Cl-].[Ca++],[Mg++].[O-]S([O-])(=O)=O
71111,71117,DB01436,DB00653,9,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C,[Mg++].[O-]S([O-])(=O)=O
71122,71128,DB00418,DB00633,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1
71123,71129,DB00474,DB00633,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1
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71328,71334,DB00313,DB00186,9,validation,CCCC(CCC)C(O)=O,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2
71340,71346,DB01320,DB00371,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CCCC(C)(COC(N)=O)COC(N)=O
71343,71349,DB09280,DB00371,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CCCC(C)(COC(N)=O)COC(N)=O
71344,71350,DB01601,DB00371,6,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CCCC(C)(COC(N)=O)COC(N)=O
71349,71355,DB01017,DB00371,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,CCCC(C)(COC(N)=O)COC(N)=O
71354,71360,DB01104,DB00371,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CCCC(C)(COC(N)=O)COC(N)=O
71356,71362,DB00193,DB00371,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,CCCC(C)(COC(N)=O)COC(N)=O
71362,71368,DB00582,DB00371,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CCCC(C)(COC(N)=O)COC(N)=O
71372,71378,DB06414,DB00371,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,CCCC(C)(COC(N)=O)COC(N)=O
71381,71387,DB00169,DB00371,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CCCC(C)(COC(N)=O)COC(N)=O
71385,71391,DB00366,DB00371,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,CCCC(C)(COC(N)=O)COC(N)=O
71386,71392,DB06204,DB00371,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CCCC(C)(COC(N)=O)COC(N)=O
71388,71394,DB00470,DB00371,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CCCC(C)(COC(N)=O)COC(N)=O
71390,71396,DB00450,DB00371,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CCCC(C)(COC(N)=O)COC(N)=O
71403,71409,DB00358,DB00371,12,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,CCCC(C)(COC(N)=O)COC(N)=O
71405,71411,DB01392,DB00371,12,validation,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,CCCC(C)(COC(N)=O)COC(N)=O
71406,71412,DB06201,DB00371,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CCCC(C)(COC(N)=O)COC(N)=O
71409,71415,DB01168,DB00575,66,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71410,71416,DB00805,DB00575,66,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71416,71422,DB00780,DB00575,66,validation,NNCCC1=CC=CC=C1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71420,71426,DB00908,DB00575,5,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71422,71428,DB09241,DB00575,66,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71427,71433,DB01154,DB00575,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71434,71440,DB00238,DB00575,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71456,71462,DB00370,DB00575,34,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71461,71467,DB00806,DB00575,66,validation,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71465,71471,DB08880,DB00575,8,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71467,71473,DB00482,DB00575,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71476,71482,DB01142,DB00575,34,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71484,71490,DB01149,DB00575,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71491,71497,DB08918,DB00575,80,validation,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71492,71498,DB06700,DB00575,80,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71497,71503,DB01263,DB00575,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71499,71505,DB00203,DB00575,46,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71504,71510,DB00196,DB00575,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71505,71511,DB00333,DB00575,5,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71507,71513,DB00220,DB00575,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71511,71517,DB00582,DB00575,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71517,71523,DB01026,DB00575,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71521,71527,DB00246,DB00575,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71522,71528,DB04855,DB00575,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71523,71529,DB05521,DB00575,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71524,71530,DB06595,DB00575,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71536,71542,DB01072,DB00575,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71538,71544,DB01156,DB00575,5,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71540,71546,DB09291,DB00575,5,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71541,71547,DB00091,DB00575,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71544,71550,DB09039,DB00575,5,validation,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71546,71552,DB00273,DB00575,25,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71551,71557,DB00363,DB00575,5,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71556,71562,DB00320,DB00575,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71562,71568,DB09198,DB00575,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71566,71572,DB00656,DB00575,25,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71570,71576,DB09068,DB00575,25,validation,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71573,71579,DB01440,DB00575,25,validation,OCCCC([O-])=O,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71577,71583,DB00611,DB00575,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71579,71585,DB00470,DB00575,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71580,71586,DB00557,DB00575,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71582,71588,DB06716,DB00575,25,validation,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71589,71595,DB09072,DB00575,53,validation,[Na+].OCCCC([O-])=O,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71590,71596,DB00486,DB00575,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71591,71597,DB00892,DB00575,25,validation,CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71599,71605,DB00831,DB00575,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71611,71617,DB00801,DB00575,25,validation,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71612,71618,DB00802,DB00575,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71618,71624,DB00423,DB00575,25,validation,COC1=CC=CC=C1OCC(O)COC(N)=O,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71619,71625,DB00327,DB00575,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71621,71627,DB00850,DB00575,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71623,71629,DB00434,DB00575,25,validation,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71627,71633,DB06216,DB00575,25,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71628,71634,DB00897,DB00575,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71629,71635,DB04842,DB00575,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71636,71642,DB01161,DB00575,25,validation,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71642,71648,DB06738,DB00575,25,validation,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71653,71659,DB01567,DB00575,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71666,71672,DB00904,DB00575,25,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71669,71675,DB00186,DB00575,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71677,71683,DB00813,DB00575,25,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71682,71688,DB09345,DB00575,25,validation,CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71683,71689,DB08815,DB00575,25,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71684,71690,DB00391,DB00575,25,validation,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71685,71691,DB00395,DB00575,25,validation,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71692,71698,DB01433,DB00575,25,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71693,71699,DB13025,DB00575,25,validation,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71696,71702,DB01618,DB00575,25,validation,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71698,71704,DB00455,DB00575,25,validation,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71700,71706,DB01002,DB00575,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71704,71710,DB00497,DB00575,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71705,71711,DB01614,DB00575,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71707,71713,DB00356,DB00575,25,validation,ClC1=CC2=C(OC(=O)N2)C=C1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71708,71714,DB01086,DB00575,25,validation,CCOC(=O)C1=CC=C(N)C=C1,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71709,71715,DB09166,DB00575,25,validation,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71716,71722,DB00854,DB00575,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71717,71723,DB09009,DB00575,25,validation,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC,ClC1=CC=CC(Cl)=C1NC1=NCCN1
71727,71733,DB01253,DB00575,61,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,ClC1=CC=CC(Cl)=C1NC1=NCCN1
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71806,71812,DB00412,DB00617,5,validation,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1,CCC1(C)OC(=O)N(C)C1=O
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72196,72202,DB00381,DB01197,25,validation,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
72199,72205,DB00877,DB01197,25,validation,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
72201,72207,DB01189,DB01197,25,validation,FC(F)OC(F)C(F)(F)F,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
72202,72208,DB00486,DB01197,25,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
72206,72212,DB00708,DB01197,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
72215,72221,DB00818,DB01197,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
72219,72225,DB00633,DB01197,25,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
72220,72226,DB00697,DB01197,66,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
72223,72229,DB01403,DB01197,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
72224,72230,DB00903,DB01197,25,validation,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
72225,72231,DB00214,DB01197,25,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
72234,72240,DB01021,DB01197,66,validation,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
72235,72241,DB00880,DB01197,25,validation,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
72245,72251,DB01054,DB01197,66,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
72247,72253,DB00401,DB01197,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
72250,72256,DB00217,DB01197,66,validation,CN\C(NCC1=CC=CC=C1)=N/C,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
72253,72259,DB00968,DB01197,25,validation,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
72255,72261,DB00966,DB01197,25,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
72259,72265,DB00727,DB01197,25,validation,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
72271,72277,DB00350,DB01197,25,validation,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
72278,72284,DB00177,DB01197,25,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
72283,72289,DB09279,DB01197,25,validation,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
72289,72295,DB01029,DB01197,25,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
72292,72298,DB00678,DB01197,25,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
72297,72303,DB00542,DB01197,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
72298,72304,DB00881,DB01197,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
72311,72317,DB09282,DB01197,66,validation,CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
72318,72324,DB01168,DB01170,66,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,NC(N)=NCCN1CCCCCCC1
72323,72329,DB09244,DB01170,66,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,NC(N)=NCCN1CCCCCCC1
72335,72341,DB00457,DB01170,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,NC(N)=NCCN1CCCCCCC1
72343,72349,DB00468,DB01170,66,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,NC(N)=NCCN1CCCCCCC1
72345,72351,DB00866,DB01170,66,validation,CC(C)NCC(O)COC1=CC=CC=C1CC=C,NC(N)=NCCN1CCCCCCC1
72349,72355,DB00612,DB01170,66,validation,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1,NC(N)=NCCN1CCCCCCC1
72354,72360,DB00203,DB01170,46,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,NC(N)=NCCN1CCCCCCC1
72355,72361,DB00820,DB01170,46,validation,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1,NC(N)=NCCN1CCCCCCC1
72362,72368,DB00206,DB01170,66,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,NC(N)=NCCN1CCCCCCC1
72363,72369,DB01018,DB01170,66,validation,NC(=N)NC(=O)CC1=C(Cl)C=CC=C1Cl,NC(N)=NCCN1CCCCCCC1
72364,72370,DB00575,DB01170,66,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,NC(N)=NCCN1CCCCCCC1
72365,72371,DB00214,DB01170,66,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,NC(N)=NCCN1CCCCCCC1
72366,72372,DB00691,DB01170,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,NC(N)=NCCN1CCCCCCC1
72368,72374,DB00999,DB01170,66,validation,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1,NC(N)=NCCN1CCCCCCC1
72369,72375,DB01021,DB01170,66,validation,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl,NC(N)=NCCN1CCCCCCC1
72376,72382,DB01054,DB01170,66,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC,NC(N)=NCCN1CCCCCCC1
72380,72386,DB00217,DB01170,66,validation,CN\C(NCC1=CC=CC=C1)=N/C,NC(N)=NCCN1CCCCCCC1
72381,72387,DB09242,DB01170,66,validation,COC1=NC(C)=NC(Cl)=C1NC1=NCCN1,NC(N)=NCCN1CCCCCCC1
72392,72398,DB00584,DB01170,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,NC(N)=NCCN1CCCCCCC1
72398,72404,DB00492,DB01170,66,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,NC(N)=NCCN1CCCCCCC1
72406,72412,DB00542,DB01170,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O,NC(N)=NCCN1CCCCCCC1
72411,72417,DB00869,DB01170,66,validation,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O,NC(N)=NCCN1CCCCCCC1
72414,72420,DB01119,DB01170,66,validation,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2,NC(N)=NCCN1CCCCCCC1
72415,72421,DB04840,DB01170,66,validation,NC(=N)N1CCC2=CC=CC=C2C1,NC(N)=NCCN1CCCCCCC1
72417,72423,DB00654,DB01170,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1,NC(N)=NCCN1CCCCCCC1
72430,72436,DB01367,DB06268,66,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl
72435,72441,DB09245,DB06268,66,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl
72440,72446,DB00564,DB06268,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl
72442,72448,DB01174,DB06268,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl
72444,72450,DB00673,DB06268,6,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl
72445,72451,DB00418,DB06268,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl
72446,72452,DB00559,DB06268,66,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl
72450,72456,DB00457,DB06268,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl
72454,72460,DB01118,DB06268,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl
72458,72464,DB00806,DB06268,66,validation,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C,CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl
72462,72468,DB01088,DB06268,66,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl
72467,72473,DB00359,DB06268,5,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl
72470,72476,DB01240,DB06268,66,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O,CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl
72475,72481,DB00263,DB06268,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl
72479,72485,DB00335,DB06268,66,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl
72480,72486,DB01193,DB06268,66,validation,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1,CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl
72486,72492,DB04861,DB06268,66,validation,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2,CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl
72504,72510,DB01026,DB06268,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl
72506,72512,DB06595,DB06268,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl
72508,72514,DB00224,DB06268,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl
72510,72516,DB00091,DB06268,9,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl
72515,72521,DB00169,DB06268,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl
72532,72538,DB08912,DB06268,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl
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72543,72549,DB06694,DB06268,66,validation,CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C,CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl
72555,72561,DB09242,DB06268,66,validation,COC1=NC(C)=NC(Cl)=C1NC1=NCCN1,CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl
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73004,73010,DB01202,DB00765,77,validation,CC[C@H](N1CCCC1=O)C(N)=O,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O
73005,73011,DB00996,DB00765,77,validation,NCC1(CC(O)=O)CCCCC1,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O
73031,73037,DB01623,DB00765,77,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O
73033,73039,DB01615,DB00765,77,validation,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O
73034,73040,DB01587,DB00765,77,validation,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O
73037,73043,DB00281,DB00765,77,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O
73038,73044,DB00950,DB00765,77,validation,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O
73039,73045,DB01433,DB00765,77,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O
73041,73047,DB00962,DB00765,77,validation,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O
73046,73052,DB00454,DB00765,77,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O
73055,73061,DB00356,DB00765,77,validation,ClC1=CC2=C(OC(=O)N2)C=C1,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O
73061,73067,DB01081,DB00765,77,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O
73064,73070,DB00949,DB00765,77,validation,NC(=O)OCC(COC(N)=O)C1=CC=CC=C1,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O
73069,73075,DB09009,DB00765,77,validation,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O
73084,73090,DB00999,DB00765,66,validation,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O
73086,73092,DB00880,DB00765,66,validation,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O
73089,73095,DB00436,DB00765,66,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O
73090,73096,DB00310,DB00765,66,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O
73097,73103,DB09235,DB00765,66,validation,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O
73110,73116,DB01158,DB00765,66,validation,CC[N+](C)(C)CC1=CC=CC=C1Br,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O
73114,73120,DB00722,DB00765,66,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O
73117,73123,DB00876,DB00765,66,validation,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O
73119,73125,DB00177,DB00765,66,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O
73121,73127,DB01275,DB00765,66,validation,NNC1=NN=CC2=CC=CC=C12,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O
73131,73137,DB00178,DB00765,66,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O
73136,73142,DB00422,DB00765,34,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O
73137,73143,DB01348,DB00765,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O
73149,73155,DB00287,DB00765,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O
73150,73156,DB02638,DB00765,66,validation,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O
73151,73157,DB06826,DB00765,66,validation,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O
73165,73171,DB00752,DB09477,66,validation,NC1CC1C1=CC=CC=C1,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73166,73172,DB09241,DB09477,66,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73169,73175,DB01154,DB09477,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73174,73180,DB00849,DB09477,66,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73180,73186,DB00599,DB09477,66,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73181,73187,DB00590,DB09477,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73184,73190,DB00346,DB09477,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73188,73194,DB00233,DB09477,34,validation,NC1=CC(O)=C(C=C1)C(O)=O,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73191,73197,DB00945,DB09477,34,validation,CC(=O)OC1=CC=CC=C1C(O)=O,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73196,73202,DB00244,DB09477,34,validation,NC1=CC(C(O)=O)=C(O)C=C1,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73206,73212,DB08882,DB09477,25,validation,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73210,73216,DB06203,DB09477,25,validation,CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73212,73218,DB00335,DB09477,66,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73217,73223,DB01580,DB09477,66,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73220,73226,DB04861,DB09477,66,validation,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73222,73228,DB00373,DB09477,66,validation,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73223,73229,DB00521,DB09477,66,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73224,73230,DB06335,DB09477,25,validation,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73232,73238,DB06267,DB09477,46,validation,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73248,73254,DB01238,DB09477,66,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73252,73258,DB00903,DB09477,66,validation,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73257,73263,DB00808,DB09477,66,validation,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73267,73273,DB00232,DB09477,66,validation,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73268,73274,DB00436,DB09477,66,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73271,73277,DB06694,DB09477,66,validation,CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73277,73283,DB09236,DB09477,66,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73286,73292,DB00968,DB09477,66,validation,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73287,73293,DB13783,DB09477,12,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73288,73294,DB00966,DB09477,25,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73300,73306,DB00876,DB09477,25,validation,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73304,73310,DB00925,DB09477,66,validation,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73305,73311,DB01275,DB09477,66,validation,NNC1=NN=CC2=CC=CC=C12,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73306,73312,DB00700,DB09477,60,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73309,73315,DB00800,DB09477,66,validation,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73314,73320,DB01029,DB09477,25,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73325,73331,DB00212,DB09477,66,validation,[H][C@@](CC1=CC=CC=C1)(CS(=O)(=O)C(C)(C)C)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CC1CCCCC1)[C@@]([H])(O)[C@@]([H])(O)C1CC1,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73329,73335,DB06212,DB09477,60,validation,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73333,73339,DB04840,DB09477,66,validation,NC(=N)N1CCC2=CC=CC=C2C1,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73336,73342,DB00654,DB09477,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73338,73344,DB00287,DB09477,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73341,73347,DB06792,DB09477,8,validation,[La+3].[La+3].[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O
73343,73349,DB01168,DB02638,66,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
73346,73352,DB01037,DB02638,66,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
73349,73355,DB09244,DB02638,66,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
73361,73367,DB00457,DB02638,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
73363,73369,DB00598,DB02638,66,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
73378,73384,DB01580,DB02638,66,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
73379,73385,DB00612,DB02638,66,validation,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
73386,73392,DB00203,DB02638,46,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
73396,73402,DB00575,DB02638,66,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
73398,73404,DB00691,DB02638,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
73399,73405,DB00808,DB02638,66,validation,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
73402,73408,DB00880,DB02638,66,validation,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
73403,73409,DB00774,DB02638,66,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
73404,73410,DB01324,DB02638,66,validation,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
73416,73422,DB00629,DB02638,66,validation,NC(N)=NN=CC1=C(Cl)C=CC=C1Cl,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
73417,73423,DB00968,DB02638,66,validation,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
73437,73443,DB01029,DB02638,66,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
73440,73446,DB00790,DB02638,66,validation,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
73443,73449,DB00881,DB02638,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
73445,73451,DB01392,DB02638,34,validation,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
73446,73452,DB00422,DB02638,34,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
73447,73453,DB01348,DB02638,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
73451,73457,DB00226,DB02638,66,validation,NC(N)=NCC1COC2(CCCCC2)O1,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
73453,73459,DB04840,DB02638,66,validation,NC(=N)N1CCC2=CC=CC=C2C1,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
73454,73460,DB09282,DB02638,66,validation,CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
73461,73467,DB00805,DB08932,66,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73462,73468,DB00182,DB08932,66,validation,CC(N)CC1=CC=CC=C1,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73465,73471,DB01116,DB08932,66,validation,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73467,73473,DB00780,DB08932,66,validation,NNCCC1=CC=CC=C1,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73475,73481,DB01626,DB08932,66,validation,CN(CC#C)CC1=CC=CC=C1,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73493,73499,DB00346,DB08932,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73495,73501,DB01136,DB08932,66,validation,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73498,73504,DB00374,DB08932,66,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73510,73516,DB00227,DB08932,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73511,73517,DB00176,DB08932,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73512,73518,DB01240,DB08932,66,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73520,73526,DB00960,DB08932,66,validation,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73526,73532,DB01214,DB08932,66,validation,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73532,73538,DB00612,DB08932,66,validation,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73533,73539,DB00373,DB08932,66,validation,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73534,73540,DB00521,DB08932,66,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73545,73551,DB06267,DB08932,46,validation,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73562,73568,DB05521,DB08932,9,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73566,73572,DB01264,DB08932,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73567,73573,DB00188,DB08932,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73576,73582,DB00199,DB08932,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73588,73594,DB08933,DB08932,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73590,73596,DB00320,DB08932,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73596,73602,DB09198,DB08932,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73602,73608,DB09118,DB08932,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73613,73619,DB00436,DB08932,66,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73620,73626,DB09236,DB08932,66,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73621,73627,DB09235,DB08932,66,validation,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73622,73628,DB00401,DB08932,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73627,73633,DB09242,DB08932,66,validation,COC1=NC(C)=NC(Cl)=C1NC1=NCCN1,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73632,73638,DB01340,DB08932,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73637,73643,DB00325,DB08932,66,validation,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73640,73646,DB00350,DB08932,66,validation,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73641,73647,DB00584,DB08932,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73643,73649,DB09477,DB08932,66,validation,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73644,73650,DB00177,DB08932,66,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73646,73652,DB01275,DB08932,66,validation,NNC1=NN=CC2=CC=CC=C12,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73648,73654,DB01197,DB08932,66,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73652,73658,DB01029,DB08932,66,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73654,73660,DB00678,DB08932,66,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73658,73664,DB00881,DB08932,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73662,73668,DB00422,DB08932,34,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73664,73670,DB01348,DB08932,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73665,73671,DB00212,DB08932,66,validation,[H][C@@](CC1=CC=CC=C1)(CS(=O)(=O)C(C)(C)C)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CC1CCCCC1)[C@@]([H])(O)[C@@]([H])(O)C1CC1,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73668,73674,DB06268,DB08932,66,validation,CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73678,73684,DB04840,DB08932,66,validation,NC(=N)N1CCC2=CC=CC=C2C1,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73683,73689,DB00287,DB08932,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73686,73692,DB06403,DB08932,66,validation,COC([C@H](OC1=NC(C)=CC(C)=N1)C(O)=O)(C1=CC=CC=C1)C1=CC=CC=C1,CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
73692,73698,DB00805,DB08931,66,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73695,73701,DB01247,DB08931,66,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73699,73705,DB01171,DB08931,66,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73700,73706,DB01367,DB08931,66,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73715,73721,DB01377,DB08931,8,validation,O=[Mg],COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73718,73724,DB00615,DB08931,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73724,73730,DB00794,DB08931,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73728,73734,DB01201,DB08931,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73730,73736,DB00849,DB08931,66,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73732,73738,DB00418,DB08931,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73738,73744,DB01601,DB08931,9,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73741,73747,DB00421,DB08931,25,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73747,73753,DB01136,DB08931,25,validation,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73750,73756,DB00675,DB08931,5,validation,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73751,73757,DB05676,DB08931,66,validation,[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(OC)C=C1,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73752,73758,DB05266,DB08931,66,validation,CC(C)C(=O)C1=C2C=CC=CN2N=C1C(C)C,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73757,73763,DB00412,DB08931,5,validation,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73759,73765,DB01236,DB08931,25,validation,FCOC(C(F)(F)F)C(F)(F)F,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73763,73769,DB00661,DB08931,25,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73766,73772,DB09075,DB08931,9,validation,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73767,73773,DB00235,DB08931,66,validation,CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73774,73780,DB04898,DB08931,9,validation,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73775,73781,DB00343,DB08931,25,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73778,73784,DB09070,DB08931,66,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H],COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73780,73786,DB00468,DB08931,66,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73781,73787,DB00227,DB08931,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73783,73789,DB01240,DB08931,66,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73785,73791,DB00458,DB08931,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73793,73799,DB08882,DB08931,9,validation,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73794,73800,DB08907,DB08931,25,validation,[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73796,73802,DB00866,DB08931,66,validation,CC(C)NCC(O)COC1=CC=CC=C1CC=C,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73797,73803,DB06203,DB08931,9,validation,CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73798,73804,DB00571,DB08931,25,validation,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73809,73815,DB04846,DB08931,66,validation,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73827,73833,DB06267,DB08931,46,validation,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73828,73834,DB00196,DB08931,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73832,73838,DB00648,DB08931,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73838,73844,DB00243,DB08931,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73841,73847,DB00246,DB08931,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73844,73850,DB05521,DB08931,9,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73848,73854,DB00188,DB08931,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73864,73870,DB00622,DB08931,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73869,73875,DB01232,DB08931,9,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73871,73877,DB08933,DB08931,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73874,73880,DB00320,DB08931,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73880,73886,DB00681,DB08931,25,validation,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73883,73889,DB00486,DB08931,25,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73884,73890,DB00295,DB08931,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73886,73892,DB00206,DB08931,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73887,73893,DB00708,DB08931,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73889,73895,DB00899,DB08931,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73890,73896,DB00753,DB08931,25,validation,FC(F)OC(Cl)C(F)(F)F,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73895,73901,DB00296,DB08931,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73896,73902,DB00818,DB08931,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73899,73905,DB00323,DB08931,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73908,73914,DB01200,DB08931,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73915,73921,DB00714,DB08931,25,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73920,73926,DB00774,DB08931,66,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73931,73937,DB01054,DB08931,66,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73932,73938,DB09232,DB08931,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73934,73940,DB09235,DB08931,66,validation,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73939,73945,DB00217,DB08931,66,validation,CN\C(NCC1=CC=CC=C1)=N/C,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73951,73957,DB00727,DB08931,66,validation,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73963,73969,DB01144,DB08931,25,validation,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73967,73973,DB01229,DB08931,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73980,73986,DB01197,DB08931,9,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73990,73996,DB00435,DB08931,25,validation,[N]=O,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73994,74000,DB00881,DB08931,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
73997,74003,DB01656,DB08931,66,validation,FC(F)OC1=C(OCC2CC2)C=C(C=C1)C(=O)NC1=C(Cl)C=NC=C1Cl,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
74002,74008,DB06290,DB08931,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
74026,74032,DB01119,DB08931,66,validation,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
74028,74034,DB09282,DB08931,66,validation,CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
74029,74035,DB01170,DB08931,66,validation,NC(N)=NCCN1CCCCCCC1,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
74037,74043,DB09273,DB08931,66,validation,CN1C2=C(N(CC3OCCO3)C=N2)C(=O)N(C)C1=O,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
74042,74048,DB01168,DB01244,66,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74044,74050,DB00496,DB01244,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74045,74051,DB00182,DB01244,66,validation,CC(N)CC1=CC=CC=C1,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74063,74069,DB00607,DB01244,6,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=CC=CC=C12)C(O)=O,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74064,74070,DB00794,DB01244,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74066,74072,DB00312,DB01244,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74074,74080,DB00400,DB01244,25,validation,COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74076,74082,DB00599,DB01244,6,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74077,74083,DB01601,DB01244,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74079,74085,DB00590,DB01244,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74080,74086,DB00706,DB01244,66,validation,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74087,74093,DB09167,DB01244,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74096,74102,DB00608,DB01244,5,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74101,74107,DB00215,DB01244,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74122,74128,DB06267,DB01244,46,validation,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74126,74132,DB00582,DB01244,25,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74131,74137,DB04871,DB01244,5,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74134,74140,DB00246,DB01244,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74135,74141,DB04855,DB01244,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74136,74142,DB05521,DB01244,25,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74148,74154,DB06414,DB01244,8,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74153,74159,DB00091,DB01244,25,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74158,74164,DB05812,DB01244,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74161,74167,DB00420,DB01244,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74175,74181,DB08943,DB01244,25,validation,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=C(Cl)C=CC=C1Cl,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74180,74186,DB01243,DB01244,25,validation,OC1=C(Cl)C=C(Cl)C2=C1N=CC=C2,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74183,74189,DB00826,DB01244,25,validation,[H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@]4([H])O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC(=O)\C=C\[C@@]1([H])O2)O3,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74186,74192,DB09040,DB01244,25,validation,C[C@@H](N1CCC(=C)CC1)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74187,74193,DB01007,DB01244,25,validation,ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74189,74195,DB03793,DB01244,25,validation,OC(=O)C1=CC=CC=C1,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74192,74198,DB01153,DB01244,25,validation,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CSC2=C1C=CC=C2Cl,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74194,74200,DB08958,DB01244,25,validation,CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74196,74202,DB01127,DB01244,25,validation,ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74199,74205,DB01018,DB01244,66,validation,NC(=N)NC(=O)CC1=C(Cl)C=CC=C1Cl,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74205,74211,DB00214,DB01244,66,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74206,74212,DB00691,DB01244,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74209,74215,DB00714,DB01244,25,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74216,74222,DB00310,DB01244,66,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74231,74237,DB00796,DB01244,66,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74236,74242,DB00584,DB01244,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74237,74243,DB00876,DB01244,66,validation,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74244,74250,DB00797,DB01244,66,validation,C(C1=NCCN1)C1=CC=CC=C1,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74252,74258,DB11730,DB01244,31,validation,CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(C=N3)N3CCNCC3)N=C2N1C1CCCC1,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74255,74261,DB00212,DB01244,66,validation,[H][C@@](CC1=CC=CC=C1)(CS(=O)(=O)C(C)(C)C)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CC1CCCCC1)[C@@]([H])(O)[C@@]([H])(O)C1CC1,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74272,74278,DB00654,DB01244,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
74285,74291,DB01367,DB01348,66,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2
74286,74292,DB00614,DB01348,66,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2
74300,74306,DB00233,DB01348,34,validation,NC1=CC(O)=C(C=C1)C(O)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2
74306,74312,DB06196,DB01348,34,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2
74314,74320,DB00695,DB01348,66,validation,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2
74316,74322,DB01261,DB01348,25,validation,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2
74324,74330,DB01193,DB01348,66,validation,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2
74334,74340,DB00820,DB01348,46,validation,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2
74335,74341,DB00484,DB01348,46,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2
74340,74346,DB08873,DB01348,8,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2
74350,74356,DB00691,DB01348,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2
74359,74365,DB00232,DB01348,66,validation,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2
74360,74366,DB00436,DB01348,66,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2
74366,74372,DB00401,DB01348,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2
74371,74377,DB00629,DB01348,66,validation,NC(N)=NN=CC1=C(Cl)C=CC=C1Cl,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2
74372,74378,DB00968,DB01348,66,validation,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2
74375,74381,DB01340,DB01348,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2
74382,74388,DB00350,DB01348,66,validation,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2
74386,74392,DB00384,DB01348,60,validation,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2
74396,74402,DB00797,DB01348,66,validation,C(C1=NCCN1)C1=CC=CC=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2
74398,74404,DB01029,DB01348,25,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2
74403,74409,DB00542,DB01348,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2
74404,74410,DB00881,DB01348,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2
74410,74416,DB00869,DB01348,66,validation,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2
74415,74421,DB01119,DB01348,66,validation,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2
74420,74426,DB00905,DB01348,66,validation,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2
74423,74429,DB01090,DB01340,66,validation,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74426,74432,DB00182,DB01340,66,validation,CC(N)CC1=CC=CC=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74428,74434,DB01247,DB01340,66,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74431,74437,DB00780,DB01340,66,validation,NNCCC1=CC=CC=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74440,74446,DB01154,DB01340,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74441,74447,DB00564,DB01340,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74451,74457,DB00599,DB01340,66,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74453,74459,DB00421,DB01340,25,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74455,74461,DB01162,DB01340,25,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74461,74467,DB00233,DB01340,34,validation,NC1=CC(O)=C(C=C1)C(O)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74469,74475,DB06196,DB01340,34,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74475,74481,DB00468,DB01340,66,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74478,74484,DB04876,DB01340,25,validation,OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74479,74485,DB01261,DB01340,25,validation,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74483,74489,DB00866,DB01340,66,validation,CC(C)NCC(O)COC1=CC=CC=C1CC=C,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74485,74491,DB00571,DB01340,25,validation,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74489,74495,DB00489,DB01340,25,validation,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74494,74500,DB00187,DB01340,25,validation,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74495,74501,DB00373,DB01340,25,validation,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74497,74503,DB06335,DB01340,25,validation,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74501,74507,DB00820,DB01340,46,validation,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74503,74509,DB06237,DB01340,46,validation,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74508,74514,DB00268,DB01340,25,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74511,74517,DB00363,DB01340,25,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74516,74522,DB01041,DB01340,25,validation,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74517,74523,DB01189,DB01340,25,validation,FC(F)OC(F)C(F)(F)F,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74519,74525,DB00295,DB01340,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74521,74527,DB00206,DB01340,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74530,74536,DB00296,DB01340,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74533,74539,DB01002,DB01340,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74537,74543,DB01159,DB01340,25,validation,FC(F)(F)C(Cl)Br,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74542,74548,DB00691,DB01340,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74548,74554,DB01021,DB01340,66,validation,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74549,74555,DB00880,DB01340,25,validation,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74553,74559,DB00232,DB01340,25,validation,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74554,74560,DB00436,DB01340,25,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74557,74563,DB09227,DB01340,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74561,74567,DB01054,DB01340,66,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74562,74568,DB09232,DB01340,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74574,74580,DB01158,DB01340,25,validation,CC[N+](C)(C)CC1=CC=CC=C1Br,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74584,74590,DB00883,DB01340,25,validation,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74595,74601,DB00925,DB01340,66,validation,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74598,74604,DB00700,DB01340,60,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74602,74608,DB00800,DB01340,66,validation,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74612,74618,DB00435,DB01340,25,validation,[N]=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74615,74621,DB00542,DB01340,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74618,74624,DB01392,DB01340,34,validation,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74619,74625,DB00422,DB01340,34,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74621,74627,DB01349,DB01340,25,validation,CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74628,74634,DB04840,DB01340,66,validation,NC(=N)N1CCC2=CC=CC=C2C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
74638,74644,DB01037,DB09238,66,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74639,74645,DB01247,DB09238,66,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74641,74647,DB09244,DB09238,66,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74643,74649,DB01171,DB09238,66,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74646,74652,DB00657,DB09238,66,validation,CNC1(C)C2CCC(C2)C1(C)C,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74648,74654,DB09241,DB09238,66,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74653,74659,DB01045,DB09238,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74654,74660,DB00607,DB09238,6,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=CC=CC=C12)C(O)=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74655,74661,DB00794,DB09238,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74657,74663,DB00312,DB09238,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74663,74669,DB00474,DB09238,6,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74667,74673,DB00590,DB09238,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74670,74676,DB06207,DB09238,66,validation,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74671,74677,DB00457,DB09238,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74673,74679,DB00598,DB09238,66,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74675,74681,DB00806,DB09238,66,validation,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74676,74682,DB00936,DB09238,25,validation,OC(=O)C1=CC=CC=C1O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74680,74686,DB09070,DB09238,66,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H],COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74681,74687,DB00468,DB09238,66,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74682,74688,DB01240,DB09238,66,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74689,74695,DB00335,DB09238,66,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74692,74698,DB01580,DB09238,66,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74704,74710,DB00820,DB09238,46,validation,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74713,74719,DB01211,DB09238,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74714,74720,DB00625,DB09238,8,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74715,74721,DB00270,DB09238,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74721,74727,DB00320,DB09238,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74732,74738,DB08943,DB09238,25,validation,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=C(Cl)C=CC=C1Cl,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74740,74746,DB00826,DB09238,25,validation,[H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@]4([H])O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC(=O)\C=C\[C@@]1([H])O2)O3,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74741,74747,DB00681,DB09238,25,validation,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74749,74755,DB01153,DB09238,25,validation,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CSC2=C1C=CC=C2Cl,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74751,74757,DB08958,DB09238,25,validation,CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74752,74758,DB01091,DB09238,25,validation,CN(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=CC2=CC=CC=C12,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74753,74759,DB01127,DB09238,25,validation,ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74757,74763,DB01018,DB09238,66,validation,NC(=N)NC(=O)CC1=C(Cl)C=CC=C1Cl,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74767,74773,DB01182,DB09238,9,validation,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74770,74776,DB00880,DB09238,66,validation,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74772,74778,DB01324,DB09238,66,validation,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74778,74784,DB00393,DB09238,66,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74789,74795,DB09242,DB09238,66,validation,COC1=NC(C)=NC(Cl)=C1NC1=NCCN1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74792,74798,DB13783,DB09238,12,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74796,74802,DB01158,DB09238,66,validation,CC[N+](C)(C)CC1=CC=CC=C1Br,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74797,74803,DB00275,DB09238,66,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74800,74806,DB00350,DB09238,66,validation,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74808,74814,DB00492,DB09238,66,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74809,74815,DB00797,DB09238,66,validation,C(C1=NCCN1)C1=CC=CC=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74825,74831,DB13142,DB09238,12,validation,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O[Ca]OC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CO,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74827,74833,DB00258,DB09238,12,validation,[Ca++].CC([O-])=O.CC([O-])=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74828,74834,DB00326,DB09238,12,validation,[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74829,74835,DB11126,DB09238,12,validation,[Ca++].[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O.[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74833,74839,DB09220,DB09238,66,validation,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74840,74846,DB00905,DB09238,66,validation,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
74846,74852,DB00805,DB09236,66,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
74848,74854,DB01037,DB09236,66,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
74854,74860,DB01367,DB09236,66,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
74859,74865,DB09245,DB09236,66,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
74863,74869,DB01045,DB09236,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
74870,74876,DB01351,DB09236,6,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
74882,74888,DB00457,DB09236,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
74885,74891,DB01136,DB09236,66,validation,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
74891,74897,DB00343,DB09236,66,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
74899,74905,DB00738,DB09236,25,validation,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
74902,74908,DB00866,DB09236,66,validation,CC(C)NCC(O)COC1=CC=CC=C1CC=C,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
74912,74918,DB00612,DB09236,66,validation,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
74925,74931,DB00196,DB09236,9,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
74934,74940,DB00976,DB09236,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
74940,74946,DB00363,DB09236,25,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
74941,74947,DB00477,DB09236,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
74942,74948,DB06712,DB09236,66,validation,COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
74944,74950,DB00857,DB09236,25,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
74945,74951,DB01188,DB09236,25,validation,CC1=CC(=O)N(O)C(=C1)C1CCCCC1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
74952,74958,DB08943,DB09236,25,validation,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=C(Cl)C=CC=C1Cl,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
74961,74967,DB00681,DB09236,25,validation,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
74967,74973,DB04794,DB09236,25,validation,C1=CN(C=N1)C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
74981,74987,DB00181,DB09236,66,validation,NCC(CC(O)=O)C1=CC=C(Cl)C=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
74982,74988,DB00297,DB09236,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
74983,74989,DB00575,DB09236,66,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
74988,74994,DB00808,DB09236,66,validation,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
74989,74995,DB01169,DB09236,25,validation,O=[As]O[As]=O,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
74991,74997,DB00999,DB09236,66,validation,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
74995,75001,DB01324,DB09236,66,validation,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
75007,75013,DB00401,DB09236,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
75012,75018,DB09242,DB09236,66,validation,COC1=NC(C)=NC(Cl)=C1NC1=NCCN1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
75016,75022,DB00966,DB09236,66,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
75021,75027,DB00275,DB09236,66,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
75023,75029,DB00722,DB09236,66,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
75024,75030,DB00631,DB09236,25,validation,[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
75028,75034,DB00177,DB09236,66,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
75031,75037,DB09279,DB09236,25,validation,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
75048,75054,DB11093,DB09236,12,validation,[Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
75050,75056,DB13142,DB09236,12,validation,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O[Ca]OC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CO,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
75051,75057,DB01164,DB09236,12,validation,[Cl-].[Cl-].[Ca++],CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
75083,75089,DB09241,DB09235,66,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75090,75096,DB00794,DB09235,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75092,75098,DB00312,DB09235,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75094,75100,DB00849,DB09235,6,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75109,75115,DB00598,DB09235,66,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75111,75117,DB01118,DB09235,25,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75119,75125,DB00468,DB09235,66,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75125,75131,DB00960,DB09235,66,validation,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75131,75137,DB01193,DB09235,66,validation,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75134,75140,DB01580,DB09235,66,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75137,75143,DB04861,DB09235,66,validation,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75139,75145,DB00373,DB09235,66,validation,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75142,75148,DB00195,DB09235,66,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75151,75157,DB00196,DB09235,9,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75163,75169,DB00921,DB09235,25,validation,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75170,75176,DB06712,DB09235,66,validation,COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75193,75199,DB00251,DB09235,25,validation,CC(C)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75197,75203,DB01153,DB09235,25,validation,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CSC2=C1C=CC=C2Cl,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
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75212,75218,DB01551,DB09235,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75213,75219,DB00318,DB09235,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75214,75220,DB00327,DB09235,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75216,75222,DB00708,DB09235,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
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75240,75246,DB00714,DB09235,25,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75244,75250,DB00774,DB09235,66,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75248,75254,DB01321,DB09235,5,validation,CO[C@H]1[C@H](OC(=O)C)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)CC(C)C)[C@](C)(O)C2)[C@H](N(C)C)[C@H]1O,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
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75255,75261,DB09232,DB09235,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75259,75265,DB00217,DB09235,66,validation,CN\C(NCC1=CC=CC=C1)=N/C,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75264,75270,DB13783,DB09235,12,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75269,75275,DB01158,DB09235,66,validation,CC[N+](C)(C)CC1=CC=CC=C1Br,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75272,75278,DB00722,DB09235,66,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75275,75281,DB00584,DB09235,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75276,75282,DB00876,DB09235,66,validation,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75279,75285,DB01275,DB09235,66,validation,NNC1=NN=CC2=CC=CC=C12,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75281,75287,DB01197,DB09235,66,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75284,75290,DB00519,DB09235,66,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75286,75292,DB00692,DB09235,66,validation,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75291,75297,DB00881,DB09235,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75292,75298,DB00956,DB09235,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75296,75302,DB00212,DB09235,66,validation,[H][C@@](CC1=CC=CC=C1)(CS(=O)(=O)C(C)(C)C)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CC1CCCCC1)[C@@]([H])(O)[C@@]([H])(O)C1CC1,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75304,75310,DB11348,DB09235,12,validation,[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75307,75313,DB09220,DB09235,66,validation,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75309,75315,DB01119,DB09235,66,validation,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75313,75319,DB00654,DB09235,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75315,75321,DB00287,DB09235,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
75324,75330,DB01116,DB11362,66,validation,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1
75328,75334,DB01367,DB11362,66,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1
75329,75335,DB00614,DB11362,66,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1
75332,75338,DB09241,DB11362,66,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1
75333,75339,DB09245,DB11362,66,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1
75335,75341,DB00615,DB11362,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1
75338,75344,DB01320,DB11362,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1
75341,75347,DB01174,DB11362,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1
75344,75350,DB01201,DB11362,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1
75345,75351,DB00673,DB11362,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1
75359,75365,DB00972,DB11362,45,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1
75364,75370,DB00254,DB11362,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1
75368,75374,DB01254,DB11362,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1
75374,75380,DB08954,DB11362,45,validation,CC(C(O)C1=CC=C(O)C=C1)N1CCC(CC2=CC=CC=C2)CC1,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1
75378,75384,DB08814,DB11362,45,validation,CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(O)=O,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1
75399,75405,DB11079,DB11362,25,validation,OCCN(CCO)CCO.OC(=O)C1=CC=CC=C1O,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1
75403,75409,DB00468,DB11362,66,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1
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75517,75523,DB00275,DB11362,66,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1
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75533,75539,DB01029,DB11362,5,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1
75535,75541,DB00678,DB11362,5,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1
75546,75552,DB01685,DB11362,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1
75548,75554,DB00212,DB11362,66,validation,[H][C@@](CC1=CC=CC=C1)(CS(=O)(=O)C(C)(C)C)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CC1CCCCC1)[C@@]([H])(O)[C@@]([H])(O)C1CC1,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1
75562,75568,DB00654,DB11362,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1
75568,75574,DB09330,DB11362,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1
75573,75579,DB00182,DB01089,66,validation,CC(N)CC1=CC=CC=C1,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
75588,75594,DB00590,DB01089,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
75590,75596,DB00346,DB01089,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
75593,75599,DB00374,DB01089,66,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
75594,75600,DB00806,DB01089,66,validation,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
75607,75613,DB01214,DB01089,66,validation,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
75610,75616,DB04846,DB01089,66,validation,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
75611,75617,DB04861,DB01089,66,validation,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
75620,75626,DB00820,DB01089,46,validation,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
75631,75637,DB00575,DB01089,66,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
75638,75644,DB00774,DB01089,66,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
75646,75652,DB01054,DB01089,66,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
75656,75662,DB00968,DB01089,66,validation,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
75664,75670,DB09026,DB01089,66,validation,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
75685,75691,DB01392,DB01089,34,validation,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
75686,75692,DB00422,DB01089,34,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
75691,75697,DB00606,DB01089,66,validation,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
75699,75705,DB00905,DB01089,66,validation,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
75703,75709,DB01090,DB01180,66,validation,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75707,75713,DB01037,DB01180,66,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75714,75720,DB00614,DB01180,66,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75724,75730,DB00346,DB01180,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75730,75736,DB09543,DB01180,34,validation,COC(=O)C1=CC=CC=C1O,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75734,75740,DB11362,DB01180,66,validation,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75735,75741,DB00936,DB01180,34,validation,OC(=O)C1=CC=CC=C1O,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75738,75744,DB00343,DB01180,66,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75741,75747,DB00861,DB01180,34,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75744,75750,DB00695,DB01180,66,validation,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
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75752,75758,DB00571,DB01180,66,validation,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75759,75765,DB04846,DB01180,66,validation,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75763,75769,DB00521,DB01180,66,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75764,75770,DB06335,DB01180,25,validation,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75772,75778,DB06237,DB01180,46,validation,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75776,75782,DB09238,DB01180,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75779,75785,DB00877,DB01180,25,validation,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75782,75788,DB00575,DB01180,66,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75785,75791,DB00214,DB01180,66,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75794,75800,DB01325,DB01180,66,validation,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75795,75801,DB01324,DB01180,66,validation,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75796,75802,DB00232,DB01180,66,validation,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75803,75809,DB01054,DB01180,66,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75811,75817,DB09242,DB01180,66,validation,COC1=NC(C)=NC(Cl)=C1NC1=NCCN1,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75812,75818,DB00629,DB01180,66,validation,NC(N)=NN=CC1=C(Cl)C=CC=C1Cl,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75814,75820,DB13783,DB01180,12,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75817,75823,DB00796,DB01180,25,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75819,75825,DB00275,DB01180,25,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75823,75829,DB00350,DB01180,66,validation,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75825,75831,DB00876,DB01180,25,validation,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75826,75832,DB00594,DB01180,60,validation,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75848,75854,DB06287,DB01180,25,validation,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75849,75855,DB01392,DB01180,34,validation,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75856,75862,DB00606,DB01180,66,validation,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75857,75863,DB06212,DB01180,60,validation,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75865,75871,DB00905,DB01180,66,validation,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75867,75873,DB02638,DB01180,66,validation,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75868,75874,DB01089,DB01180,66,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75870,75876,DB06792,DB01180,8,validation,[La+3].[La+3].[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
75878,75884,DB00312,DB01143,66,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,NCCCNCCSP(O)(O)=O
75879,75885,DB00849,DB01143,66,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,NCCCNCCSP(O)(O)=O
75881,75887,DB00418,DB01143,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,NCCCNCCSP(O)(O)=O
75887,75893,DB00457,DB01143,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,NCCCNCCSP(O)(O)=O
75892,75898,DB00343,DB01143,66,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,NCCCNCCSP(O)(O)=O
75893,75899,DB09070,DB01143,66,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H],NCCCNCCSP(O)(O)=O
75894,75900,DB01240,DB01143,66,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O,NCCCNCCSP(O)(O)=O
75906,75912,DB00612,DB01143,66,validation,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1,NCCCNCCSP(O)(O)=O
75908,75914,DB00521,DB01143,66,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,NCCCNCCSP(O)(O)=O
75913,75919,DB00270,DB01143,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,NCCCNCCSP(O)(O)=O
75922,75928,DB00214,DB01143,66,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,NCCCNCCSP(O)(O)=O
75930,75936,DB00436,DB01143,66,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,NCCCNCCSP(O)(O)=O
75935,75941,DB01244,DB01143,66,validation,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1,NCCCNCCSP(O)(O)=O
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75952,75958,DB00275,DB01143,66,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,NCCCNCCSP(O)(O)=O
75953,75959,DB00325,DB01143,66,validation,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N,NCCCNCCSP(O)(O)=O
75954,75960,DB09026,DB01143,66,validation,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1,NCCCNCCSP(O)(O)=O
75958,75964,DB00876,DB01143,66,validation,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O,NCCCNCCSP(O)(O)=O
75961,75967,DB00925,DB01143,66,validation,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1,NCCCNCCSP(O)(O)=O
75972,75978,DB00178,DB01143,66,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,NCCCNCCSP(O)(O)=O
75979,75985,DB06268,DB01143,66,validation,CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl,NCCCNCCSP(O)(O)=O
75980,75986,DB00869,DB01143,66,validation,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O,NCCCNCCSP(O)(O)=O
75991,75997,DB01089,DB01143,66,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,NCCCNCCSP(O)(O)=O
76001,76007,DB01116,DB06712,66,validation,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1,COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N
76005,76011,DB01367,DB06712,66,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N
76007,76013,DB00657,DB06712,66,validation,CNC1(C)C2CCC(C2)C1(C)C,COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N
76013,76019,DB01154,DB06712,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N
76026,76032,DB01220,DB06712,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O,COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N
76029,76035,DB09280,DB06712,6,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N
76035,76041,DB00590,DB06712,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1,COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N
76039,76045,DB00457,DB06712,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N
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76513,76519,DB01168,DB09220,66,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76521,76527,DB09245,DB09220,66,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76523,76529,DB00559,DB09220,66,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76525,76531,DB00924,DB09220,66,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76529,76535,DB00321,DB09220,66,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76534,76540,DB06786,DB09220,25,validation,[H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76537,76543,DB00726,DB09220,66,validation,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76539,76545,DB00223,DB09220,25,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76542,76548,DB00540,DB09220,66,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76544,76550,DB00468,DB09220,66,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76545,76551,DB01142,DB09220,66,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76546,76552,DB09091,DB09220,25,validation,[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76547,76553,DB09095,DB09220,25,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76551,76557,DB01151,DB09220,66,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76555,76561,DB00588,DB09220,25,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76558,76564,DB08905,DB09220,25,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76561,76567,DB13158,DB09220,25,validation,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76563,76569,DB00873,DB09220,25,validation,[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76569,76575,DB01410,DB09220,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76574,76580,DB01380,DB09220,25,validation,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76578,76584,DB00764,DB09220,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76581,76587,DB01234,DB09220,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76584,76590,DB11921,DB09220,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76585,76591,DB01130,DB09220,25,validation,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76590,76596,DB00866,DB09220,66,validation,CC(C)NCC(O)COC1=CC=CC=C1CC=C,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76591,76597,DB08808,DB09220,66,validation,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76602,76608,DB00629,DB09220,66,validation,NC(N)=NN=CC1=C(Cl)C=CC=C1Cl,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76604,76610,DB01392,DB09220,34,validation,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76606,76612,DB00212,DB09220,66,validation,[H][C@@](CC1=CC=CC=C1)(CS(=O)(=O)C(C)(C)C)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CC1CCCCC1)[C@@]([H])(O)[C@@]([H])(O)C1CC1,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76612,76618,DB09282,DB09220,66,validation,CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76613,76619,DB01170,DB09220,66,validation,NC(N)=NCCN1CCCCCCC1,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76617,76623,DB02638,DB09220,66,validation,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
76621,76627,DB00805,DB09070,66,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]
76622,76628,DB00182,DB09070,66,validation,CC(N)CC1=CC=CC=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]
76626,76632,DB09244,DB09070,66,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]
76630,76636,DB00614,DB09070,66,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]
76631,76637,DB00657,DB09070,66,validation,CNC1(C)C2CCC(C2)C1(C)C,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]
76636,76642,DB00559,DB09070,66,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]
76637,76643,DB00590,DB09070,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]
76645,76651,DB00806,DB09070,66,validation,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]
76656,76662,DB00866,DB09070,66,validation,CC(C)NCC(O)COC1=CC=CC=C1CC=C,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]
76661,76667,DB01214,DB09070,66,validation,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]
76662,76668,DB01580,DB09070,66,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]
76672,76678,DB00862,DB09070,46,validation,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]
76673,76679,DB00203,DB09070,46,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]
76695,76701,DB00436,DB09070,66,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]
76699,76705,DB00393,DB09070,66,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]
76700,76706,DB01244,DB09070,66,validation,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]
76701,76707,DB01054,DB09070,66,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]
76702,76708,DB00401,DB09070,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]
76703,76709,DB00528,DB09070,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]
76705,76711,DB00217,DB09070,66,validation,CN\C(NCC1=CC=CC=C1)=N/C,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]
76711,76717,DB13783,DB09070,12,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]
76714,76720,DB00796,DB09070,66,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]
76718,76724,DB09026,DB09070,66,validation,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]
76719,76725,DB00722,DB09070,66,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]
76724,76730,DB00177,DB09070,66,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]
76729,76735,DB00492,DB09070,66,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]
76736,76742,DB00178,DB09070,66,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]
76737,76743,DB00542,DB09070,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]
76742,76748,DB00422,DB09070,34,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]
76760,76766,DB06826,DB09070,66,validation,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]
76767,76773,DB00780,DB00366,44,validation,NNCCC1=CC=CC=C1,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1
76774,76780,DB01626,DB00366,44,validation,CN(CC#C)CC1=CC=CC=C1,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1
76775,76781,DB01017,DB00366,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1
76780,76786,DB00450,DB00366,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1
76785,76791,DB00865,DB00366,39,validation,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1
76786,76792,DB01577,DB00366,39,validation,CN[C@@H](C)CC1=CC=CC=C1,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1
76797,76803,DB00182,DB00434,44,validation,CC(N)CC1=CC=CC=C1,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76809,76815,DB00252,DB00434,25,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76817,76823,DB00474,DB00434,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76820,76826,DB01437,DB00434,25,validation,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76821,76827,DB00924,DB00434,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76825,76831,DB00344,DB00434,25,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76833,76839,DB00283,DB00434,25,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76835,76841,DB00273,DB00434,25,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76838,76844,DB00420,DB00434,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76839,76845,DB01075,DB00434,25,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76844,76850,DB08883,DB00434,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76846,76852,DB01440,DB00434,25,validation,OCCCC([O-])=O,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76852,76858,DB00470,DB00434,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76856,76862,DB00450,DB00434,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76858,76864,DB01595,DB00434,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76861,76867,DB01463,DB00434,25,validation,CCNC1C2CCC(C2)C1C1=CC=CC=C1,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76865,76871,DB00892,DB00434,25,validation,CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76868,76874,DB11148,DB00434,25,validation,CCCCOC(=O)C1=CC=C(N)C=C1,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76882,76888,DB00295,DB00434,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76888,76894,DB01551,DB00434,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76889,76895,DB00318,DB00434,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76894,76900,DB00371,DB00434,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76895,76901,DB00850,DB00434,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76897,76903,DB00433,DB00434,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76904,76910,DB00708,DB00434,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76909,76915,DB00721,DB00434,25,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76912,76918,DB09224,DB00434,25,validation,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76913,76919,DB00750,DB00434,25,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76916,76922,DB00292,DB00434,25,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76920,76926,DB06288,DB00434,25,validation,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76922,76928,DB00875,DB00434,25,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76925,76931,DB00753,DB00434,25,validation,FC(F)OC(Cl)C(F)(F)F,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76926,76932,DB01227,DB00434,25,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76932,76938,DB00679,DB00434,25,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76934,76940,DB00628,DB00434,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76936,76942,DB01624,DB00434,25,validation,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76943,76949,DB00186,DB00434,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76947,76953,DB00296,DB00434,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76950,76956,DB01356,DB00434,25,validation,[Li+],CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76952,76958,DB13872,DB00434,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76960,76966,DB01623,DB00434,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76963,76969,DB01588,DB00434,25,validation,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76965,76971,DB00281,DB00434,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76966,76972,DB01433,DB00434,25,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76969,76975,DB00844,DB00434,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76970,76976,DB01618,DB00434,25,validation,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76980,76986,DB00356,DB00434,25,validation,ClC1=CC2=C(OC(=O)N2)C=C1,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76981,76987,DB01086,DB00434,25,validation,CCOC(=O)C1=CC=C(N)C=C1,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76983,76989,DB00427,DB00434,25,validation,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76988,76994,DB06144,DB00434,25,validation,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76993,76999,DB01159,DB00434,25,validation,FC(F)(F)C(Cl)Br,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
76999,77005,DB00191,DB00434,39,validation,CC(C)(N)CC1=CC=CC=C1,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
77005,77011,DB00805,DB06153,44,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77027,77033,DB00849,DB06153,25,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77039,77045,DB00754,DB06153,25,validation,CCN1C(=O)NC(C1=O)C1=CC=CC=C1,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77042,77048,DB00344,DB06153,25,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77044,77050,DB00540,DB06153,25,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77046,77052,DB00176,DB06153,25,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77050,77056,DB00588,DB06153,25,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77065,77071,DB00420,DB06153,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77066,77072,DB01075,DB06153,25,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77071,77077,DB08883,DB06153,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77076,77082,DB09017,DB06153,25,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77078,77084,DB01028,DB06153,25,validation,COC(F)(F)C(Cl)Cl,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77083,77089,DB06716,DB06153,25,validation,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77085,77091,DB00734,DB06153,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77087,77093,DB01595,DB06153,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77100,77106,DB00402,DB06153,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77101,77107,DB01209,DB06153,25,validation,[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77107,77113,DB00934,DB06153,25,validation,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77109,77115,DB01114,DB06153,25,validation,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77114,77120,DB01558,DB06153,25,validation,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77119,77125,DB00807,DB06153,25,validation,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77120,77126,DB00801,DB06153,25,validation,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77125,77131,DB00313,DB06153,25,validation,CCCC(CCC)C(O)=O,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77131,77137,DB01235,DB06153,25,validation,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77137,77143,DB00206,DB06153,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77145,77151,DB00237,DB06153,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77146,77152,DB01353,DB06153,25,validation,CCCCC1(CC)C(=O)NC(=O)NC1=O,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77148,77154,DB00721,DB06153,25,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77155,77161,DB01267,DB06153,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77161,77167,DB01178,DB06153,25,validation,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77167,77173,DB04844,DB06153,25,validation,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77173,77179,DB01238,DB06153,25,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77175,77181,DB00623,DB06153,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77177,77183,DB01192,DB06153,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77181,77187,DB00490,DB06153,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77183,77189,DB00907,DB06153,25,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77186,77192,DB00996,DB06153,25,validation,NCC1(CC(O)=O)CCCCC1,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77189,77195,DB00181,DB06153,25,validation,NCC(CC(O)=O)C1=CC=C(Cl)C=C1,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77204,77210,DB00575,DB06153,25,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77206,77212,DB08815,DB06153,25,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77220,77226,DB00844,DB06153,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77222,77228,DB00555,DB06153,25,validation,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77225,77231,DB01002,DB06153,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77226,77232,DB00323,DB06153,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77227,77233,DB11609,DB06153,25,validation,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77232,77238,DB00475,DB06153,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77241,77247,DB00228,DB06153,25,validation,FC(F)OC(F)(F)C(F)Cl,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77243,77249,DB06144,DB06153,25,validation,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77245,77251,DB01621,DB06153,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77252,77258,DB00829,DB06153,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77253,77259,DB01501,DB06153,25,validation,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77254,77260,DB01159,DB06153,25,validation,FC(F)(F)C(Cl)Br,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77255,77261,DB08881,DB06153,31,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77256,77262,DB06201,DB06153,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2
77260,77266,DB01037,DB00283,44,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
77261,77267,DB01247,DB00283,44,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
77264,77270,DB01171,DB00283,44,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
77276,77282,DB00418,DB00283,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
77280,77286,DB01017,DB00283,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
77281,77287,DB00230,DB00283,13,validation,CC(C)C[C@H](CN)CC(O)=O,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
77282,77288,DB01580,DB00283,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
77292,77298,DB09017,DB00283,25,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
77294,77300,DB00470,DB00283,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
77298,77304,DB00450,DB00283,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
77300,77306,DB01189,DB00283,25,validation,FC(F)OC(F)C(F)(F)F,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
77302,77308,DB09072,DB00283,53,validation,[Na+].OCCCC([O-])=O,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
77321,77327,DB00206,DB00283,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
77323,77329,DB04842,DB00283,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
77326,77332,DB01353,DB00283,25,validation,CCCCC1(CC)C(=O)NC(=O)NC1=O,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
77332,77338,DB00292,DB00283,25,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
77335,77341,DB06288,DB00283,25,validation,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
77340,77346,DB01567,DB00283,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
77343,77349,DB00996,DB00283,25,validation,NCC1(CC(O)=O)CCCCC1,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
77346,77352,DB00181,DB00283,25,validation,NCC(CC(O)=O)C1=CC=C(Cl)C=C1,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
77355,77361,DB01615,DB00283,25,validation,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
77362,77368,DB01614,DB00283,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
77364,77370,DB09166,DB00283,25,validation,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
77366,77372,DB01081,DB00283,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
77368,77374,DB00854,DB00283,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
77370,77376,DB00353,DB00283,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
77377,77383,DB06201,DB00283,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
77380,77386,DB00805,DB00263,63,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C
77387,77393,DB00614,DB00263,63,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C
77391,77397,DB09245,DB00263,63,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C
77408,77414,DB01208,DB00263,63,validation,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C
77418,77424,DB02546,DB00263,75,validation,ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C
77427,77433,DB00344,DB00263,75,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C
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77440,77446,DB04576,DB00263,63,validation,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C
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77863,77869,DB01264,DB01067,5,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CC1=CN=C(C=N1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
77875,77881,DB00957,DB01067,12,validation,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CC\C(C=C3CC[C@@]21[H])=N/O,CC1=CN=C(C=N1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
77888,77894,DB00320,DB01067,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CC1=CN=C(C=N1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
77893,77899,DB00503,DB01067,12,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CC1=CN=C(C=N1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
77896,77902,DB01357,DB01067,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3,CC1=CN=C(C=N1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
77899,77905,DB09128,DB01067,12,validation,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1,CC1=CN=C(C=N1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
77909,77915,DB01621,DB01067,12,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1,CC1=CN=C(C=N1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
77911,77917,DB09118,DB01067,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CC1=CN=C(C=N1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
77928,77934,DB01325,DB01067,12,validation,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O,CC1=CN=C(C=N1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
77931,77937,DB00436,DB01067,12,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,CC1=CN=C(C=N1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
77932,77938,DB00864,DB01067,12,validation,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC,CC1=CN=C(C=N1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
77938,77944,DB00678,DB01067,5,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CC1=CN=C(C=N1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
77944,77950,DB06287,DB01067,12,validation,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC,CC1=CN=C(C=N1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
77954,77960,DB02703,DB01067,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CC1=CN=C(C=N1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
77957,77963,DB06717,DB01067,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC1=CN=C(C=N1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
77968,77974,DB00182,DB01132,63,validation,CC(N)CC1=CC=CC=C1,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
77970,77976,DB01247,DB01132,63,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
77971,77977,DB09244,DB01132,63,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
77978,77984,DB09245,DB01132,63,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
77981,77987,DB00252,DB01132,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
77986,77992,DB01174,DB01132,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
77991,77997,DB00418,DB01132,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78000,78006,DB01208,DB01132,63,validation,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78009,78015,DB00661,DB01132,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78011,78017,DB01014,DB01132,63,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78018,78024,DB08880,DB01132,5,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78020,78026,DB01059,DB01132,63,validation,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78022,78028,DB00482,DB01132,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78023,78029,DB01175,DB01132,63,validation,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78030,78036,DB00827,DB01132,63,validation,CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78035,78041,DB00467,DB01132,63,validation,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78045,78051,DB00860,DB01132,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78057,78063,DB01104,DB01132,63,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78061,78067,DB00635,DB01132,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78064,78070,DB01095,DB01132,5,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78065,78071,DB00619,DB01132,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78066,78072,DB00263,DB01132,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78075,78081,DB00285,DB01132,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78079,78085,DB00203,DB01132,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78080,78086,DB00196,DB01132,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78084,78090,DB00648,DB01132,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78085,78091,DB00823,DB01132,12,validation,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](OC(C)=O)C=C3CC[C@@]21[H],CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78087,78093,DB09123,DB01132,12,validation,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H],CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78091,78097,DB00257,DB01132,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78094,78100,DB00304,DB01132,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H],CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78095,78101,DB01211,DB01132,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78099,78105,DB00625,DB01132,5,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78101,78107,DB00603,DB01132,12,validation,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78111,78117,DB01072,DB01132,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78116,78122,DB00091,DB01132,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78118,78124,DB00294,DB01132,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H],CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78121,78127,DB05812,DB01132,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78124,78130,DB01232,DB01132,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78137,78143,DB00977,DB01132,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78155,78161,DB06825,DB01132,12,validation,CC(C)C[C@H](NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78156,78162,DB00808,DB01132,12,validation,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78158,78164,DB00014,DB01132,12,validation,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78161,78167,DB06788,DB01132,12,validation,CC(O)=O.CC(O)=O.[H][C@@](CO)(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[C@]([H])(CC1=CN=CN1)N=C(O)[C@]1([H])CCC(O)=N1)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=N[C@]([H])(CC1=CN(CC2=CC=CC=C2)C=N1)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=NCC,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78162,78168,DB00999,DB01132,12,validation,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78165,78171,DB00880,DB01132,12,validation,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78174,78180,DB01023,DB01132,5,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78175,78181,DB00668,DB01132,12,validation,CNC[C@H](O)C1=CC(O)=C(O)C=C1,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78178,78184,DB01029,DB01132,5,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78181,78187,DB00205,DB01132,5,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78188,78194,DB05219,DB01132,5,validation,OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
78219,78225,DB09241,DB00738,63,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
78223,78229,DB00615,DB00738,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
78240,78246,DB01118,DB00738,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
78259,78265,DB02546,DB00738,75,validation,ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
78266,78272,DB06718,DB00738,63,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC3=NNC=C3C[C@]12C,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
78280,78286,DB01185,DB00738,63,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
78284,78290,DB00621,DB00738,63,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)OC[C@]12C,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
78294,78300,DB01151,DB00738,75,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
78301,78307,DB01149,DB00738,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
78305,78311,DB00398,DB00738,75,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
78306,78312,DB01104,DB00738,75,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
78308,78314,DB00619,DB00738,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
78310,78316,DB08918,DB00738,63,validation,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
78313,78319,DB00104,DB00738,75,validation,[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
78339,78345,DB00246,DB00738,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
78340,78346,DB00213,DB00738,5,validation,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
78341,78347,DB04855,DB00738,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
78346,78352,DB00289,DB00738,75,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
78350,78356,DB00224,DB00738,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
78354,78360,DB09054,DB00738,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
78358,78364,DB00268,DB00738,5,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
78369,78375,DB06413,DB00738,5,validation,NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
78383,78389,DB01075,DB00738,75,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
78386,78392,DB00857,DB00738,5,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
78390,78396,DB00656,DB00738,75,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
78431,78437,DB00714,DB00738,75,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
78435,78441,DB05039,DB00738,75,validation,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
78438,78444,DB00537,DB00738,75,validation,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
78443,78449,DB09073,DB00738,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
78459,78465,DB01168,DB01268,63,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78461,78467,DB00182,DB01268,63,validation,CC(N)CC1=CC=CC=C1,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78463,78469,DB01247,DB01268,63,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78473,78479,DB00615,DB01268,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78477,78483,DB00564,DB01268,8,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78478,78484,DB00794,DB01268,8,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78479,78485,DB01174,DB01268,8,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78483,78489,DB00673,DB01268,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78484,78490,DB00559,DB01268,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78487,78493,DB01601,DB01268,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78492,78498,DB00254,DB01268,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78493,78499,DB01208,DB01268,63,validation,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78501,78507,DB00945,DB01268,63,validation,CC(=O)OC1=CC=CC=C1C(O)=O,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78504,78510,DB08804,DB01268,63,validation,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78505,78511,DB00208,DB01268,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78522,78528,DB00621,DB01268,63,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)OC[C@]12C,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78525,78531,DB00359,DB01268,63,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78528,78534,DB00685,DB01268,63,validation,[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78536,78542,DB01044,DB01268,63,validation,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78548,78554,DB08918,DB01268,63,validation,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78549,78555,DB08907,DB01268,63,validation,[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78552,78558,DB00914,DB01268,63,validation,NC(=N)NC(=N)NCCC1=CC=CC=C1,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78555,78561,DB00284,DB01268,63,validation,[H][C@@](O)(CO)[C@@]([H])(O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(N[C@@]3([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78563,78569,DB00285,DB01268,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78565,78571,DB00331,DB01268,63,validation,CN(C)C(=N)NC(N)=N,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78566,78572,DB06335,DB01268,63,validation,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78576,78582,DB09074,DB01268,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78581,78587,DB05521,DB01268,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78582,78588,DB00289,DB01268,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78584,78590,DB00188,DB01268,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78585,78591,DB00270,DB01268,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78588,78594,DB00976,DB01268,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78596,78602,DB08873,DB01268,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78597,78603,DB01232,DB01268,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78605,78611,DB02513,DB01268,5,validation,CC(C)C1=CC=C(C)C=C1O,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78613,78619,DB01243,DB01268,5,validation,OC1=C(Cl)C=C(Cl)C2=C1N=CC=C2,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78617,78623,DB00681,DB01268,5,validation,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78622,78628,DB03793,DB01268,5,validation,OC(=O)C1=CC=CC=C1,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
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78638,78644,DB01229,DB01268,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78641,78647,DB06287,DB01268,25,validation,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78644,78650,DB06772,DB01268,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78646,78652,DB08820,DB01268,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78653,78659,DB01092,DB01268,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
78659,78665,DB01037,DB00280,63,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78662,78668,DB01591,DB00280,75,validation,O=C(O[C@H]1CN2CCC1CC2)N1CCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
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78671,78677,DB09245,DB00280,63,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78683,78689,DB00559,DB00280,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78686,78692,DB00705,DB00280,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78687,78693,DB00346,DB00280,75,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78688,78694,DB01069,DB00280,75,validation,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78693,78699,DB00370,DB00280,75,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78696,78702,DB06412,DB00280,63,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)\C(C[C@]12C)=C/O,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78709,78715,DB02546,DB00280,75,validation,ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78716,78722,DB00244,DB00280,63,validation,NC1=CC(C(O)=O)=C(O)C=C1,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78719,78725,DB11079,DB00280,63,validation,OCCN(CCO)CCO.OC(=O)C1=CC=CC=C1O,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78723,78729,DB00827,DB00280,63,validation,CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78734,78740,DB01142,DB00280,75,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78735,78741,DB00487,DB00280,63,validation,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78745,78751,DB04576,DB00280,63,validation,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78750,78756,DB01044,DB00280,63,validation,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78752,78758,DB00398,DB00280,75,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78755,78761,DB00263,DB00280,63,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78756,78762,DB04876,DB00280,63,validation,OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78767,78773,DB04896,DB00280,63,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78768,78774,DB06203,DB00280,63,validation,CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78769,78775,DB00491,DB00280,63,validation,OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78770,78776,DB00419,DB00280,63,validation,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78773,78779,DB01132,DB00280,63,validation,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78794,78800,DB01026,DB00280,9,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78801,78807,DB01264,DB00280,5,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78803,78809,DB00270,DB00280,75,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78813,78819,DB00199,DB00280,75,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
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78820,78826,DB00363,DB00280,75,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78823,78829,DB00477,DB00280,75,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78827,78833,DB01075,DB00280,75,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78830,78836,DB00656,DB00280,75,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78835,78841,DB00334,DB00280,75,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
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78901,78907,DB09330,DB00280,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C
78904,78910,DB00805,DB00912,63,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
78906,78912,DB01037,DB00912,63,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
78929,78935,DB00559,DB00912,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
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78950,78956,DB02546,DB00912,12,validation,ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
78952,78958,DB00208,DB00912,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
78954,78960,DB00936,DB00912,63,validation,OC(=O)C1=CC=CC=C1O,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
78955,78961,DB08880,DB00912,9,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
78957,78963,DB01059,DB00912,63,validation,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
78968,78974,DB00827,DB00912,63,validation,CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
78969,78975,DB00222,DB00912,63,validation,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
78974,78980,DB00468,DB00912,63,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
78975,78981,DB00487,DB00912,63,validation,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
78976,78982,DB00359,DB00912,63,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
78981,78987,DB00624,DB00912,63,validation,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
78984,78990,DB00839,DB00912,63,validation,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
78989,78995,DB00779,DB00912,63,validation,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
78990,78996,DB01149,DB00912,9,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
78991,78997,DB06710,DB00912,63,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
78992,78998,DB01044,DB00912,63,validation,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
78994,79000,DB00687,DB00912,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
78999,79005,DB00635,DB00912,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
79007,79013,DB09038,DB00912,63,validation,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
79010,79016,DB08882,DB00912,63,validation,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
79016,79022,DB00914,DB00912,63,validation,NC(=N)NC(=N)NCCC1=CC=CC=C1,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
79020,79026,DB04896,DB00912,63,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
79021,79027,DB00280,DB00912,63,validation,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
79027,79033,DB01132,DB00912,5,validation,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
79033,79039,DB00196,DB00912,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
79038,79044,DB00823,DB00912,12,validation,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](OC(C)=O)C=C3CC[C@@]21[H],CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
79040,79046,DB09123,DB00912,12,validation,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H],CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
79043,79049,DB12332,DB00912,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
79052,79058,DB00625,DB00912,5,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
79056,79062,DB00188,DB00912,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
79066,79072,DB00957,DB00912,12,validation,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CC\C(C=C3CC[C@@]21[H])=N/O,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
79075,79081,DB00363,DB00912,12,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
79081,79087,DB00783,DB00912,12,validation,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
79087,79093,DB00334,DB00912,12,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
79091,79097,DB01238,DB00912,12,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
79099,79105,DB00214,DB00912,12,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
79101,79107,DB00696,DB00912,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
79111,79117,DB01169,DB00912,12,validation,O=[As]O[As]=O,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
79116,79122,DB01021,DB00912,12,validation,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
79117,79123,DB00880,DB00912,12,validation,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
79124,79130,DB00310,DB00912,12,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
79129,79135,DB01186,DB00912,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
79135,79141,DB09073,DB00912,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
79144,79150,DB02703,DB00912,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
79149,79155,DB06789,DB00912,12,validation,[H][C@@]12CC[C@](OC(=O)CCCCC)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
79151,79157,DB00592,DB00912,12,validation,C1CNCCN1,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O
79168,79174,DB09241,DB01261,63,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79169,79175,DB09245,DB01261,63,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79172,79178,DB00252,DB01261,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79175,79181,DB00564,DB01261,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79179,79185,DB00238,DB01261,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79181,79187,DB00673,DB01261,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79184,79190,DB09280,DB01261,9,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79191,79197,DB06412,DB01261,63,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)\C(C[C@]12C)=C/O,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79198,79204,DB00932,DB01261,8,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79205,79211,DB08880,DB01261,5,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79209,79215,DB00482,DB01261,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79216,79222,DB00827,DB01261,63,validation,CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79217,79223,DB01015,DB01261,5,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79222,79228,DB00468,DB01261,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79226,79232,DB00443,DB01261,12,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79241,79247,DB00635,DB01261,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79242,79248,DB01234,DB01261,12,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79247,79253,DB09270,DB01261,13,validation,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79255,79261,DB01132,DB01261,5,validation,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79257,79263,DB00834,DB01261,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79261,79267,DB00220,DB01261,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79264,79270,DB00823,DB01261,12,validation,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](OC(C)=O)C=C3CC[C@@]21[H],N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79281,79287,DB00188,DB01261,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79284,79290,DB09065,DB01261,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79285,79291,DB00976,DB01261,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79287,79293,DB09054,DB01261,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79290,79296,DB00199,DB01261,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79297,79303,DB08873,DB01261,8,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79306,79312,DB09128,DB01261,12,validation,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79309,79315,DB06216,DB01261,12,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79323,79329,DB01259,DB01261,5,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79325,79331,DB08912,DB01261,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79339,79345,DB00310,DB01261,12,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79347,79353,DB01590,DB01261,12,validation,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79348,79354,DB09073,DB01261,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79354,79360,DB02703,DB01261,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79365,79371,DB01609,DB01261,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
79370,79376,DB01247,DB00468,63,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79372,79378,DB01591,DB00468,75,validation,O=C(O[C@H]1CN2CCC1CC2)N1CCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79380,79386,DB00915,DB00468,75,validation,NC12CC3CC(CC(C3)C1)C2,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79382,79388,DB09275,DB00468,9,validation,[K+].[K+].[K+].[Bi+3].OC(=O)CC(O)(CC([O-])=O)C(O)=O.OC(=O)CC(O)(CC([O-])=O)C(O)=O,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79403,79409,DB00418,DB00468,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79414,79420,DB00374,DB00468,75,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79415,79421,DB06412,DB00468,63,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)\C(C[C@]12C)=C/O,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79417,79423,DB01250,DB00468,63,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79419,79425,DB00817,DB00468,63,validation,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79423,79429,DB01236,DB00468,75,validation,FCOC(C(F)(F)F)C(F)(F)F,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79427,79433,DB01014,DB00468,63,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79430,79436,DB08804,DB00468,63,validation,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79432,79438,DB00208,DB00468,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79435,79441,DB06718,DB00468,63,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC3=NNC=C3C[C@]12C,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79436,79442,DB01059,DB00468,75,validation,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79437,79443,DB00244,DB00468,63,validation,NC1=CC(C(O)=O)=C(O)C=C1,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79440,79446,DB00476,DB00468,5,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79442,79448,DB00827,DB00468,63,validation,CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79444,79450,DB00726,DB00468,75,validation,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79451,79457,DB00621,DB00468,63,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)OC[C@]12C,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79453,79459,DB01142,DB00468,75,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79455,79461,DB00359,DB00468,5,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79465,79471,DB00779,DB00468,63,validation,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79468,79474,DB01044,DB00468,63,validation,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79472,79478,DB01124,DB00468,5,validation,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79474,79480,DB01241,DB00468,5,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79492,79498,DB06663,DB00468,75,validation,NCCCC[C@@H]1NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(OCC3=CC=CC=C3)C=C2)NC1=O)OC(=O)NCCN)C1=CC=CC=C1,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79503,79509,DB01012,DB00468,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79529,79535,DB06636,DB00468,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79532,79538,DB00268,DB00468,5,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79542,79548,DB08899,DB00468,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79544,79550,DB05812,DB00468,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79547,79553,DB01232,DB00468,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79553,79559,DB00338,DB00468,5,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79554,79560,DB00169,DB00468,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79556,79562,DB01075,DB00468,75,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79567,79573,DB00334,DB00468,75,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79570,79576,DB00907,DB00468,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79571,79577,DB00818,DB00468,75,validation,CC(C)C1=CC=CC(C(C)C)=C1O,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79572,79578,DB01356,DB00468,75,validation,[Li+],[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79577,79583,DB09118,DB00468,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79580,79586,DB01233,DB00468,75,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79584,79590,DB00248,DB00468,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79590,79596,DB00916,DB00468,75,validation,CC1=NC=C(N1CCO)[N+]([O-])=O,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79595,79601,DB09082,DB00468,75,validation,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79599,79605,DB00529,DB00468,75,validation,OC(=O)P(O)(O)=O,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79605,79611,DB06788,DB00468,75,validation,CC(O)=O.CC(O)=O.[H][C@@](CO)(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[C@]([H])(CC1=CN=CN1)N=C(O)[C@]1([H])CCC(O)=N1)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=N[C@]([H])(CC1=CN(CC2=CC=CC=C2)C=N1)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=NCC,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79606,79612,DB01001,DB00468,75,validation,CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79607,79613,DB00710,DB00468,75,validation,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79616,79622,DB00938,DB00468,75,validation,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79622,79628,DB01321,DB00468,9,validation,CO[C@H]1[C@H](OC(=O)C)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)CC(C)C)[C@](C)(O)C2)[C@H](N(C)C)[C@H]1O,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79627,79633,DB00205,DB00468,5,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79637,79643,DB00201,DB00468,5,validation,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79639,79645,DB00247,DB00468,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
79649,79655,DB00805,DB01016,63,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79658,79664,DB00752,DB01016,63,validation,NC1CC1C1=CC=CC=C1,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79666,79672,DB00564,DB01016,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79667,79673,DB00794,DB01016,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79675,79681,DB01601,DB01016,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79676,79682,DB00705,DB01016,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79677,79683,DB00598,DB01016,63,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79680,79686,DB00233,DB01016,63,validation,NC1=CC(O)=C(C=C1)C(O)=O,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79683,79689,DB01208,DB01016,63,validation,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79685,79691,DB01254,DB01016,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79693,79699,DB01039,DB01016,63,validation,CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79694,79700,DB00945,DB01016,63,validation,CC(=O)OC1=CC=CC=C1C(O)=O,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79695,79701,DB00661,DB01016,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79711,79717,DB00343,DB01016,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79714,79720,DB11079,DB01016,63,validation,OCCN(CCO)CCO.OC(=O)C1=CC=CC=C1O,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79716,79722,DB00472,DB01016,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79717,79723,DB00827,DB01016,63,validation,CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79721,79727,DB13873,DB01016,63,validation,CC(C)(OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1)C(O)=O,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79727,79733,DB00359,DB01016,5,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79728,79734,DB00227,DB01016,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79729,79735,DB00176,DB01016,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79737,79743,DB00860,DB01016,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79738,79744,DB08983,DB01016,63,validation,CC(C)(OC1=CC=C(Cl)C=C1)C(=O)OCCOC(=O)C1=CN=CC=C1,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79743,79749,DB01149,DB01016,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79744,79750,DB06710,DB01016,63,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79748,79754,DB00687,DB01016,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79750,79756,DB01124,DB01016,5,validation,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79754,79760,DB00620,DB01016,12,validation,[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79755,79761,DB00635,DB01016,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79763,79769,DB01297,DB01016,63,validation,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79767,79773,DB01261,DB01016,63,validation,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79771,79777,DB00166,DB01016,63,validation,OC(=O)CCCC[C@@H]1CCSS1,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79773,79779,DB00731,DB01016,63,validation,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79783,79789,DB00866,DB01016,63,validation,CC(C)NCC(O)COC1=CC=CC=C1CC=C,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79785,79791,DB00491,DB01016,63,validation,OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79797,79803,DB01580,DB01016,63,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79798,79804,DB01295,DB01016,63,validation,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79805,79811,DB00187,DB01016,63,validation,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79817,79823,DB01319,DB01016,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79818,79824,DB00220,DB01016,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79821,79827,DB00823,DB01016,12,validation,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](OC(C)=O)C=C3CC[C@@]21[H],COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79825,79831,DB09074,DB01016,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79826,79832,DB12332,DB01016,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79836,79842,DB06595,DB01016,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79842,79848,DB00270,DB01016,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79844,79850,DB09065,DB01016,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79852,79858,DB09291,DB01016,9,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79855,79861,DB00283,DB01016,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79859,79865,DB00273,DB01016,5,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79864,79870,DB05812,DB01016,5,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79866,79872,DB01232,DB01016,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79869,79875,DB04868,DB01016,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79885,79891,DB00334,DB01016,12,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
79886,79892,DB00313,DB01016,5,validation,CCCC(CCC)C(O)=O,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
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80172,80178,DB04946,DB08907,12,validation,COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O,[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1
80183,80189,DB01403,DB08907,12,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1
80188,80194,DB00014,DB08907,12,validation,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O,[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1
80196,80202,DB00774,DB08907,25,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1
80197,80203,DB01325,DB08907,12,validation,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O,[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1
80202,80208,DB00310,DB08907,25,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1
80215,80221,DB04920,DB08907,25,validation,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC,[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1
80220,80226,DB00968,DB08907,25,validation,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O,[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1
80231,80237,DB00631,DB08907,25,validation,[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12,[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1
80238,80244,DB00922,DB08907,25,validation,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1,[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1
80241,80247,DB00800,DB08907,25,validation,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12,[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1
80249,80255,DB08881,DB08907,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1
80252,80258,DB06290,DB08907,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1
80270,80276,DB00182,DB00222,63,validation,CC(N)CC1=CC=CC=C1,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80280,80286,DB09245,DB00222,63,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80294,80300,DB00598,DB00222,63,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80295,80301,DB01136,DB00222,63,validation,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80300,80306,DB06412,DB00222,63,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)\C(C[C@]12C)=C/O,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80301,80307,DB01250,DB00222,63,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80305,80311,DB09543,DB00222,63,validation,COC(=O)C1=CC=CC=C1O,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80306,80312,DB09167,DB00222,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80308,80314,DB00945,DB00222,63,validation,CC(=O)OC1=CC=CC=C1C(O)=O,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80309,80315,DB00932,DB00222,12,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80310,80316,DB01014,DB00222,63,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80312,80318,DB08816,DB00222,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80314,80320,DB00446,DB00222,5,validation,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80323,80329,DB01406,DB00222,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC3=C(C[C@]12C)C=NO3,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80325,80331,DB00337,DB00222,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80329,80335,DB00827,DB00222,63,validation,CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80336,80342,DB00359,DB00222,5,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80337,80343,DB00227,DB00222,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80345,80351,DB00860,DB00222,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80346,80352,DB08983,DB00222,63,validation,CC(C)(OC1=CC=C(Cl)C=C1)C(=O)OCCOC(=O)C1=CN=CC=C1,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80347,80353,DB04576,DB00222,63,validation,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80348,80354,DB04574,DB00222,12,validation,C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80350,80356,DB00779,DB00222,63,validation,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80353,80359,DB01044,DB00222,63,validation,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80358,80364,DB01124,DB00222,5,validation,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80360,80366,DB01380,DB00222,12,validation,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80369,80375,DB09270,DB00222,13,validation,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80371,80377,DB04876,DB00222,63,validation,OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80375,80381,DB08882,DB00222,63,validation,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80380,80386,DB00914,DB00222,63,validation,NC(=N)NC(=N)NCCC1=CC=CC=C1,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80382,80388,DB00104,DB00222,63,validation,[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80386,80392,DB00866,DB00222,63,validation,CC(C)NCC(O)COC1=CC=CC=C1CC=C,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80392,80398,DB00335,DB00222,63,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80393,80399,DB09204,DB00222,63,validation,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80398,80404,DB01210,DB00222,63,validation,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80399,80405,DB00285,DB00222,63,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80408,80414,DB00187,DB00222,63,validation,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80409,80415,DB00373,DB00222,63,validation,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80410,80416,DB00331,DB00222,63,validation,CN(C)C(=N)NC(N)=N,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80411,80417,DB00521,DB00222,63,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80417,80423,DB00203,DB00222,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80419,80425,DB01319,DB00222,12,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80423,80429,DB09123,DB00222,12,validation,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80424,80430,DB12332,DB00222,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80428,80434,DB00246,DB00222,12,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80434,80440,DB00367,DB00222,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H],[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80435,80441,DB01072,DB00222,12,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80445,80451,DB04868,DB00222,12,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80446,80452,DB00338,DB00222,5,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80459,80465,DB00313,DB00222,5,validation,CCCC(CCC)C(O)=O,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80465,80471,DB08815,DB00222,12,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80469,80475,DB00903,DB00222,12,validation,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80476,80482,DB01169,DB00222,12,validation,O=[As]O[As]=O,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80477,80483,DB00440,DB00222,5,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80478,80484,DB06788,DB00222,12,validation,CC(O)=O.CC(O)=O.[H][C@@](CO)(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[C@]([H])(CC1=CN=CN1)N=C(O)[C@]1([H])CCC(O)=N1)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=N[C@]([H])(CC1=CN(CC2=CC=CC=C2)C=N1)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=NCC,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80481,80487,DB01021,DB00222,12,validation,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80489,80495,DB00310,DB00222,12,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80492,80498,DB00177,DB00222,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80501,80507,DB00322,DB00222,5,validation,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80503,80509,DB05219,DB00222,5,validation,OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80504,80510,DB00549,DB00222,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80506,80512,DB00627,DB00222,12,validation,OC(=O)C1=CN=CC=C1,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1
80517,80523,DB01037,DB01120,63,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80519,80525,DB09244,DB01120,63,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80520,80526,DB00780,DB01120,63,validation,NNCCC1=CC=CC=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80532,80538,DB00794,DB01120,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80538,80544,DB01601,DB01120,6,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80539,80545,DB00705,DB01120,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80544,80550,DB00672,DB01120,63,validation,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80560,80566,DB08816,DB01120,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80564,80570,DB01393,DB01120,63,validation,CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80570,80576,DB01175,DB01120,63,validation,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80576,80582,DB00827,DB01120,63,validation,CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80578,80584,DB01016,DB01120,63,validation,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80579,80585,DB00222,DB01120,63,validation,[H][C@]1(C)CC[C@@]([H])(CC1)N=C(O)NS(=O)(=O)C1=CC=C(CCN=C(O)N2CC(C)=C(CC)C2=O)C=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80585,80591,DB00468,DB01120,63,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80588,80594,DB00227,DB01120,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80592,80598,DB00624,DB01120,63,validation,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80597,80603,DB00860,DB01120,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80599,80605,DB04576,DB01120,63,validation,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80604,80610,DB06710,DB01120,63,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80609,80615,DB00687,DB01120,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80616,80622,DB00635,DB01120,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80627,80633,DB01261,DB01120,63,validation,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80629,80635,DB08918,DB01120,63,validation,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80631,80637,DB00166,DB01120,63,validation,OC(=O)CCCC[C@@H]1CCSS1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80634,80640,DB00914,DB01120,63,validation,NC(=N)NC(=N)NCCC1=CC=CC=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80643,80649,DB00866,DB01120,63,validation,CC(C)NCC(O)COC1=CC=CC=C1CC=C,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80650,80656,DB09204,DB01120,63,validation,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80652,80658,DB00489,DB01120,63,validation,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80655,80661,DB01210,DB01120,63,validation,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80657,80663,DB01580,DB01120,63,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80659,80665,DB08807,DB01120,63,validation,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80667,80673,DB00331,DB01120,63,validation,CN(C)C(=N)NC(N)=N,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80668,80674,DB00521,DB01120,63,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80671,80677,DB00195,DB01120,63,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80674,80680,DB00203,DB01120,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80680,80686,DB09123,DB01120,12,validation,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H],CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80686,80692,DB00213,DB01120,5,validation,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80693,80699,DB00224,DB01120,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80702,80708,DB00273,DB01120,5,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80705,80711,DB00863,DB01120,9,validation,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80712,80718,DB01395,DB01120,12,validation,[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80715,80721,DB09120,DB01120,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80718,80724,DB00745,DB01120,5,validation,NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80720,80726,DB01357,DB01120,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80729,80735,DB01267,DB01120,12,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80738,80744,DB00214,DB01120,12,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80739,80745,DB00887,DB01120,12,validation,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80740,80746,DB06825,DB01120,12,validation,CC(C)C[C@H](NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80743,80749,DB00014,DB01120,12,validation,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80749,80755,DB01021,DB01120,12,validation,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80752,80758,DB01325,DB01120,12,validation,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80755,80761,DB00436,DB01120,12,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80760,80766,DB00177,DB01120,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80765,80771,DB01101,DB01120,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80773,80779,DB00627,DB01120,12,validation,OC(=O)C1=CN=CC=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
80781,80787,DB01168,DB01015,63,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80784,80790,DB01037,DB01015,63,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80786,80792,DB09244,DB01015,63,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80787,80793,DB00780,DB01015,63,validation,NNCCC1=CC=CC=C1,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80791,80797,DB00752,DB01015,63,validation,NC1CC1C1=CC=CC=C1,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80795,80801,DB00615,DB01015,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80797,80803,DB01320,DB01015,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80806,80812,DB09280,DB01015,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80832,80838,DB00476,DB01015,63,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80833,80839,DB00827,DB01015,63,validation,CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80851,80857,DB00398,DB01015,5,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80852,80858,DB01124,DB01015,5,validation,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80853,80859,DB01241,DB01015,5,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80856,80862,DB04876,DB01015,63,validation,OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80857,80863,DB09038,DB01015,63,validation,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80864,80870,DB00914,DB01015,63,validation,NC(=N)NC(=N)NCCC1=CC=CC=C1,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80866,80872,DB00284,DB01015,63,validation,[H][C@@](O)(CO)[C@@]([H])(O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(N[C@@]3([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80868,80874,DB04896,DB01015,63,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80869,80875,DB06203,DB01015,63,validation,CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80871,80877,DB00419,DB01015,63,validation,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80874,80880,DB00331,DB01015,63,validation,CN(C)C(=N)NC(N)=N,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80876,80882,DB00834,DB01015,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80879,80885,DB00196,DB01015,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80882,80888,DB00648,DB01015,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80887,80893,DB00257,DB01015,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80889,80895,DB01026,DB01015,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80893,80899,DB06595,DB01015,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80896,80902,DB00188,DB01015,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80898,80904,DB00224,DB01015,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80900,80906,DB00976,DB01015,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80902,80908,DB01072,DB01015,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80914,80920,DB09198,DB01015,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80918,80924,DB00248,DB01015,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80921,80927,DB08912,DB01015,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80926,80932,DB08881,DB01015,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80930,80936,DB09073,DB01015,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80936,80942,DB00589,DB01015,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80939,80945,DB00247,DB01015,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80941,80947,DB06799,DB01015,25,validation,C1N2CN3CN1CN(C2)C3,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
80948,80954,DB01168,DB01124,63,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
80949,80955,DB00805,DB01124,63,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
80951,80957,DB01247,DB01124,63,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
80955,80961,DB00614,DB01124,63,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
80963,80969,DB00564,DB01124,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
80968,80974,DB00418,DB01124,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
80972,80978,DB00598,DB01124,63,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
80973,80979,DB01118,DB01124,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
80980,80986,DB00817,DB01124,63,validation,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
80983,80989,DB09167,DB01124,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
80986,80992,DB01014,DB01124,63,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
80996,81002,DB01059,DB01124,63,validation,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
81003,81009,DB00827,DB01124,63,validation,CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
81004,81010,DB01185,DB01124,63,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
81008,81014,DB00467,DB01124,63,validation,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
81015,81021,DB00215,DB01124,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
81017,81023,DB00839,DB01124,63,validation,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
81019,81025,DB08983,DB01124,63,validation,CC(C)(OC1=CC=C(Cl)C=C1)C(=O)OCCOC(=O)C1=CN=CC=C1,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
81028,81034,DB00501,DB01124,9,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
81038,81044,DB09270,DB01124,13,validation,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
81045,81051,DB08918,DB01124,63,validation,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
81056,81062,DB00960,DB01124,63,validation,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
81065,81071,DB09204,DB01124,63,validation,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
81075,81081,DB04846,DB01124,63,validation,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
81077,81083,DB00612,DB01124,63,validation,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
81082,81088,DB06335,DB01124,63,validation,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
81090,81096,DB00823,DB01124,12,validation,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](OC(C)=O)C=C3CC[C@@]21[H],CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
81098,81104,DB00213,DB01124,5,validation,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
81100,81106,DB06595,DB01124,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
81101,81107,DB00603,DB01124,12,validation,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
81111,81117,DB00273,DB01124,5,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
81113,81119,DB06413,DB01124,5,validation,NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
81118,81124,DB08933,DB01124,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
81125,81131,DB09198,DB01124,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
81126,81132,DB00745,DB01124,5,validation,NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
81128,81134,DB00877,DB01124,12,validation,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
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81132,81138,DB06216,DB01124,12,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
81133,81139,DB01224,DB01124,12,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
81134,81140,DB01267,DB01124,12,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
81135,81141,DB01238,DB01124,12,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
81143,81149,DB00887,DB01124,12,validation,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
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81168,81174,DB01101,DB01124,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
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81175,81181,DB00627,DB01124,12,validation,OC(=O)C1=CN=CC=C1,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
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81196,81202,DB09245,DB00284,63,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,[H][C@@](O)(CO)[C@@]([H])(O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(N[C@@]3([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O
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81202,81208,DB01250,DB00284,63,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O,[H][C@@](O)(CO)[C@@]([H])(O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(N[C@@]3([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O
81206,81212,DB00932,DB00284,12,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,[H][C@@](O)(CO)[C@@]([H])(O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(N[C@@]3([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O
81207,81213,DB01014,DB00284,63,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,[H][C@@](O)(CO)[C@@]([H])(O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(N[C@@]3([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O
81216,81222,DB01406,DB00284,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC3=C(C[C@]12C)C=NO3,[H][C@@](O)(CO)[C@@]([H])(O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(N[C@@]3([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O
81217,81223,DB00959,DB00284,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,[H][C@@](O)(CO)[C@@]([H])(O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(N[C@@]3([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O
81221,81227,DB00827,DB00284,63,validation,CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12,[H][C@@](O)(CO)[C@@]([H])(O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(N[C@@]3([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O
81224,81230,DB00621,DB00284,63,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)OC[C@]12C,[H][C@@](O)(CO)[C@@]([H])(O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(N[C@@]3([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O
81226,81232,DB00487,DB00284,63,validation,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1,[H][C@@](O)(CO)[C@@]([H])(O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(N[C@@]3([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O
81232,81238,DB00215,DB00284,63,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,[H][C@@](O)(CO)[C@@]([H])(O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(N[C@@]3([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O
81233,81239,DB00860,DB00284,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[H][C@@](O)(CO)[C@@]([H])(O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(N[C@@]3([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O
81239,81245,DB06710,DB00284,63,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,[H][C@@](O)(CO)[C@@]([H])(O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(N[C@@]3([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O
81242,81248,DB00687,DB00284,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,[H][C@@](O)(CO)[C@@]([H])(O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(N[C@@]3([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O
81260,81266,DB00220,DB00284,12,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,[H][C@@](O)(CO)[C@@]([H])(O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(N[C@@]3([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O
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81292,81298,DB01403,DB00284,12,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,[H][C@@](O)(CO)[C@@]([H])(O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(N[C@@]3([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O
81294,81300,DB00214,DB00284,12,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,[H][C@@](O)(CO)[C@@]([H])(O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(N[C@@]3([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O
81298,81304,DB08912,DB00284,12,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,[H][C@@](O)(CO)[C@@]([H])(O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(N[C@@]3([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O
81299,81305,DB00014,DB00284,12,validation,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O,[H][C@@](O)(CO)[C@@]([H])(O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(N[C@@]3([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O
81305,81311,DB00880,DB00284,12,validation,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1,[H][C@@](O)(CO)[C@@]([H])(O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(N[C@@]3([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O
81317,81323,DB06287,DB00284,12,validation,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC,[H][C@@](O)(CO)[C@@]([H])(O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(N[C@@]3([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O
81323,81329,DB00592,DB00284,12,validation,C1CNCCN1,[H][C@@](O)(CO)[C@@]([H])(O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(N[C@@]3([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O
81325,81331,DB00717,DB00284,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H],[H][C@@](O)(CO)[C@@]([H])(O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(N[C@@]3([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O
81335,81341,DB00614,DB00412,63,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81340,81346,DB00252,DB00412,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81342,81348,DB01320,DB00412,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81343,81349,DB00564,DB00412,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81351,81357,DB00705,DB00412,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81353,81359,DB09283,DB00412,45,validation,CCN(CC)C1=CC(C)=NC2=NC=NN12,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81356,81362,DB09030,DB00412,45,validation,[H]\C(=C(\[H])[C@]1([H])[C@]2([H])[C@@]([H])(C)OC(=O)[C@]2([H])C[C@]2([H])C[C@@]([H])(CC[C@@]12[H])N=C(O)OCC)C1=NC=C(C=C1)C1=CC(F)=CC=C1,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81361,81367,DB01207,DB00412,45,validation,OC(=O)CCCCO\N=C(\C1=CN=CC=C1)C1=CC(=CC=C1)C(F)(F)F,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81364,81370,DB00775,DB00412,45,validation,CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81369,81375,DB09543,DB00412,25,validation,COC(=O)C1=CC=CC=C1O,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81373,81379,DB08887,DB00412,45,validation,CCOC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81376,81382,DB00945,DB00412,25,validation,CC(=O)OC1=CC=CC=C1C(O)=O,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81385,81391,DB00751,DB00412,45,validation,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81390,81396,DB08880,DB00412,5,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81392,81398,DB01059,DB00412,63,validation,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81403,81409,DB00472,DB00412,63,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81410,81416,DB00467,DB00412,63,validation,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81415,81421,DB00176,DB00412,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81418,81424,DB01240,DB00412,45,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81423,81429,DB04574,DB00412,12,validation,C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81427,81433,DB06710,DB00412,63,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81448,81454,DB00104,DB00412,12,validation,[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81452,81458,DB00834,DB00412,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81459,81465,DB09123,DB00412,12,validation,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H],CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81465,81471,DB00625,DB00412,5,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81467,81473,DB00603,DB00412,12,validation,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81475,81481,DB00294,DB00412,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H],CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81494,81500,DB00334,DB00412,12,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81499,81505,DB01238,DB00412,12,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81502,81508,DB01621,DB00412,12,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81506,81512,DB00214,DB00412,12,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81509,81515,DB00808,DB00412,12,validation,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81518,81524,DB00880,DB00412,12,validation,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81523,81529,DB00436,DB00412,12,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81528,81534,DB00668,DB00412,12,validation,CNC[C@H](O)C1=CC(O)=C(O)C=C1,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81531,81537,DB01020,DB00412,25,validation,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81537,81543,DB00205,DB00412,5,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81539,81545,DB01101,DB00412,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81540,81546,DB01590,DB00412,12,validation,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81542,81548,DB00322,DB00412,5,validation,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81544,81550,DB00549,DB00412,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81549,81555,DB00396,DB00412,12,validation,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81552,81558,DB04839,DB00412,12,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81554,81560,DB00351,DB00412,12,validation,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81555,81561,DB00717,DB00412,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H],CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
81565,81571,DB01367,DB06335,63,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81570,81576,DB09245,DB06335,63,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81582,81588,DB01201,DB06335,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81589,81595,DB01118,DB06335,9,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81594,81600,DB00773,DB06335,8,validation,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81595,81601,DB00254,DB06335,9,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81596,81602,DB01208,DB06335,63,validation,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81604,81610,DB00932,DB06335,8,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81611,81617,DB06718,DB06335,63,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC3=NNC=C3C[C@]12C,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81616,81622,DB01406,DB06335,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC3=C(C[C@]12C)C=NO3,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81630,81636,DB00227,DB06335,9,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81631,81637,DB00176,DB06335,9,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81634,81640,DB00624,DB06335,8,validation,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81646,81652,DB06710,DB06335,63,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81647,81653,DB01044,DB06335,63,validation,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81650,81656,DB00240,DB06335,8,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81651,81657,DB00394,DB06335,8,validation,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81658,81664,DB00741,DB06335,8,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81665,81671,DB09270,DB06335,13,validation,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81669,81675,DB00738,DB06335,12,validation,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81670,81676,DB00104,DB06335,12,validation,[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81682,81688,DB00648,DB06335,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81692,81698,DB00304,DB06335,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H],N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81693,81699,DB00246,DB06335,9,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81695,81701,DB04855,DB06335,9,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81702,81708,DB00188,DB06335,9,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81713,81719,DB06414,DB06335,8,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81718,81724,DB00283,DB06335,9,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81722,81728,DB00622,DB06335,8,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81730,81736,DB08933,DB06335,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81732,81738,DB00320,DB06335,9,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81734,81740,DB01395,DB06335,8,validation,[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81739,81745,DB00485,DB06335,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(Cl)C=CC=C1Cl)C(O)=O,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81740,81746,DB00783,DB06335,8,validation,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81747,81753,DB01041,DB06335,8,validation,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81752,81758,DB01267,DB06335,12,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81759,81765,DB00949,DB06335,8,validation,NC(=O)OCC(COC(N)=O)C1=CC=CC=C1,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81789,81795,DB06791,DB06335,12,validation,[H]N([H])CCCCC1N([H])C(=O)C(CC2=CN([H])C3=CC=CC=C23)N([H])C(=O)C(CC2=CC=C(O)C=C2)N([H])C(=O)C(CSSCC(N([H])C(=O)C(N([H])C1=O)C(C)C)C(=O)N([H])C(C(C)O)C(=O)N([H])[H])N([H])C(=O)C(CC1=CC2=CC=CC=C2C=C1)N([H])[H],N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81794,81800,DB09073,DB06335,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81804,81810,DB08820,DB06335,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81806,81812,DB09048,DB06335,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81810,81816,DB06717,DB06335,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81815,81821,DB04839,DB06335,12,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81825,81831,DB00357,DB06335,8,validation,CCC1(CCC(=O)NC1=O)C1=CC=C(N)C=C1,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81827,81833,DB00769,DB06335,8,validation,[H][C@@]12CC[C@](O)(C(=O)COC(=O)CN(CC)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
81834,81840,DB01247,DB00731,63,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81839,81845,DB00614,DB00731,63,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81841,81847,DB00752,DB00731,63,validation,NC1CC1C1=CC=CC=C1,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81842,81848,DB09241,DB00731,63,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81845,81851,DB00615,DB00731,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81847,81853,DB01045,DB00731,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81853,81859,DB00238,DB00731,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81863,81869,DB00672,DB00731,63,validation,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81864,81870,DB00254,DB00731,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81870,81876,DB00412,DB00731,63,validation,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81873,81879,DB01097,DB00731,5,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81878,81884,DB01014,DB00731,63,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81890,81896,DB00343,DB00731,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81899,81905,DB01185,DB00731,63,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81900,81906,DB00861,DB00731,63,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81901,81907,DB00621,DB00731,63,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)OC[C@]12C,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81911,81917,DB01151,DB00731,5,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81914,81920,DB01242,DB00731,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81917,81923,DB04576,DB00731,63,validation,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81928,81934,DB01124,DB00731,5,validation,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81934,81940,DB01234,DB00731,12,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81938,81944,DB00263,DB00731,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81939,81945,DB00695,DB00731,12,validation,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81940,81946,DB09270,DB00731,13,validation,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81941,81947,DB04876,DB00731,63,validation,OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81945,81951,DB08882,DB00731,63,validation,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81949,81955,DB06700,DB00731,63,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81951,81957,DB00284,DB00731,63,validation,[H][C@@](O)(CO)[C@@]([H])(O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(N[C@@]3([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81975,81981,DB01012,DB00731,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81976,81982,DB00582,DB00731,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81977,81983,DB09123,DB00731,12,validation,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81986,81992,DB01211,DB00731,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
81997,82003,DB00188,DB00731,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
82000,82006,DB00224,DB00731,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
82002,82008,DB00976,DB00731,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
82006,82012,DB01072,DB00731,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
82013,82019,DB00957,DB00731,12,validation,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CC\C(C=C3CC[C@@]21[H])=N/O,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
82016,82022,DB00294,DB00731,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H],[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
82023,82029,DB08873,DB00731,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
82025,82031,DB00363,DB00731,5,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
82043,82049,DB00877,DB00731,12,validation,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
82047,82053,DB00313,DB00731,5,validation,CCCC(CCC)C(O)=O,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
82049,82055,DB01224,DB00731,12,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
82058,82064,DB09118,DB00731,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
82062,82068,DB00887,DB00731,12,validation,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
82063,82069,DB06825,DB00731,12,validation,CC(C)C[C@H](NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
82072,82078,DB01021,DB00731,12,validation,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
82073,82079,DB00880,DB00731,12,validation,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
82085,82091,DB00678,DB00731,5,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
82086,82092,DB08881,DB00731,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
82090,82096,DB01590,DB00731,12,validation,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
82091,82097,DB06287,DB00731,12,validation,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
82095,82101,DB06290,DB00731,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
82096,82102,DB00549,DB00731,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
82106,82112,DB04839,DB00731,12,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O
82115,82121,DB01037,DB00331,63,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,CN(C)C(=N)NC(N)=N
82116,82122,DB01247,DB00331,63,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CN(C)C(=N)NC(N)=N
82130,82136,DB06412,DB00331,63,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)\C(C[C@]12C)=C/O,CN(C)C(=N)NC(N)=N
82133,82139,DB09543,DB00331,63,validation,COC(=O)C1=CC=CC=C1O,CN(C)C(=N)NC(N)=N
82134,82140,DB00945,DB00331,63,validation,CC(=O)OC1=CC=CC=C1C(O)=O,CN(C)C(=N)NC(N)=N
82138,82144,DB01014,DB00331,63,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,CN(C)C(=N)NC(N)=N
82140,82146,DB08804,DB00331,63,validation,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C,CN(C)C(=N)NC(N)=N
82144,82150,DB01059,DB00331,63,validation,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1,CN(C)C(=N)NC(N)=N
82149,82155,DB11079,DB00331,63,validation,OCCN(CCO)CCO.OC(=O)C1=CC=CC=C1O,CN(C)C(=N)NC(N)=N
82159,82165,DB00685,DB00331,63,validation,[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O,CN(C)C(=N)NC(N)=N
82162,82168,DB01155,DB00331,63,validation,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O,CN(C)C(=N)NC(N)=N
82169,82175,DB01149,DB00331,63,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CN(C)C(=N)NC(N)=N
82181,82187,DB00695,DB00331,12,validation,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O,CN(C)C(=N)NC(N)=N
82187,82193,DB00104,DB00331,12,validation,[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O,CN(C)C(=N)NC(N)=N
82188,82194,DB04896,DB00331,63,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,CN(C)C(=N)NC(N)=N
82190,82196,DB06663,DB00331,12,validation,NCCCC[C@@H]1NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(OCC3=CC=CC=C3)C=C2)NC1=O)OC(=O)NCCN)C1=CC=CC=C1,CN(C)C(=N)NC(N)=N
82191,82197,DB01319,DB00331,12,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CN(C)C(=N)NC(N)=N
82199,82205,DB01264,DB00331,12,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CN(C)C(=N)NC(N)=N
82200,82206,DB00224,DB00331,12,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CN(C)C(=N)NC(N)=N
82206,82212,DB00273,DB00331,25,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,CN(C)C(=N)NC(N)=N
82211,82217,DB00503,DB00331,12,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CN(C)C(=N)NC(N)=N
82214,82220,DB00977,DB00331,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,CN(C)C(=N)NC(N)=N
82216,82222,DB09128,DB00331,12,validation,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1,CN(C)C(=N)NC(N)=N
82220,82226,DB01224,DB00331,12,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,CN(C)C(=N)NC(N)=N
82223,82229,DB00898,DB00331,25,validation,CCO,CN(C)C(=N)NC(N)=N
82232,82238,DB00887,DB00331,12,validation,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O,CN(C)C(=N)NC(N)=N
82233,82239,DB06825,DB00331,12,validation,CC(C)C[C@H](NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O,CN(C)C(=N)NC(N)=N
82236,82242,DB00014,DB00331,12,validation,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O,CN(C)C(=N)NC(N)=N
82239,82245,DB06788,DB00331,12,validation,CC(O)=O.CC(O)=O.[H][C@@](CO)(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[C@]([H])(CC1=CN=CN1)N=C(O)[C@]1([H])CCC(O)=N1)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=N[C@]([H])(CC1=CN(CC2=CC=CC=C2)C=N1)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=NCC,CN(C)C(=N)NC(N)=N
82244,82250,DB00774,DB00331,12,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,CN(C)C(=N)NC(N)=N
82247,82253,DB00232,DB00331,12,validation,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,CN(C)C(=N)NC(N)=N
82251,82257,DB00524,DB00331,12,validation,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O,CN(C)C(=N)NC(N)=N
82252,82258,DB05294,DB00331,9,validation,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1,CN(C)C(=N)NC(N)=N
82261,82267,DB00819,DB00331,25,validation,CC(=O)NC1=NN=C(S1)S(N)(=O)=O,CN(C)C(=N)NC(N)=N
82267,82273,DB00869,DB00331,25,validation,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O,CN(C)C(=N)NC(N)=N
82274,82280,DB04839,DB00331,12,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],CN(C)C(=N)NC(N)=N
82279,82285,DB01168,DB00834,63,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]
82283,82289,DB09244,DB00834,63,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]
82291,82297,DB00794,DB00834,8,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]
82293,82299,DB01201,DB00834,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]
82297,82303,DB01208,DB00834,63,validation,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]
82303,82309,DB00261,DB00834,75,validation,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]
82305,82311,DB08804,DB00834,63,validation,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]
82306,82312,DB01420,DB00834,63,validation,[H][C@@]12CC[C@H](OC(=O)CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]
82308,82314,DB00244,DB00834,63,validation,NC1=CC(C(O)=O)=C(O)C=C1,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]
82313,82319,DB00861,DB00834,63,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]
82315,82321,DB00467,DB00834,63,validation,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]
82323,82329,DB09038,DB00834,63,validation,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]
82325,82331,DB00914,DB00834,63,validation,NC(=N)NC(=N)NCCC1=CC=CC=C1,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]
82330,82336,DB01252,DB00834,63,validation,[H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C(O)=O,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]
82335,82341,DB09065,DB00834,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]
82342,82348,DB09118,DB00834,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]
82344,82350,DB01169,DB00834,75,validation,O=[As]O[As]=O,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]
82348,82354,DB06290,DB00834,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]
82354,82360,DB09343,DB00834,12,validation,ClC1=C(CN2CCCC2=N)NC(=O)NC1=O,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]
82355,82361,DB09330,DB00834,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]
82357,82363,DB01168,DB00839,63,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82361,82367,DB01247,DB00839,63,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82366,82372,DB00614,DB00839,63,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82370,82376,DB01626,DB00839,63,validation,CN(CC#C)CC1=CC=CC=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82373,82379,DB00598,DB00839,63,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82379,82385,DB06412,DB00839,63,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)\C(C[C@]12C)=C/O,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82387,82393,DB00932,DB00839,12,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82390,82396,DB08804,DB00839,63,validation,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82391,82397,DB00446,DB00839,5,validation,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82397,82403,DB00244,DB00839,63,validation,NC1=CC(C(O)=O)=C(O)C=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82406,82412,DB01185,DB00839,63,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82408,82414,DB00861,DB00839,63,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82427,82433,DB01149,DB00839,63,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82433,82439,DB01104,DB00839,63,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82434,82440,DB01380,DB00839,12,validation,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82449,82455,DB08918,DB00839,63,validation,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82453,82459,DB00731,DB00839,63,validation,[H][C@](CC1=CC=CC=C1)(N=C(O)[C@@]1([H])CC[C@@]([H])(CC1)C(C)C)C(O)=O,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82455,82461,DB00738,DB00839,63,validation,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82460,82466,DB00960,DB00839,63,validation,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82465,82471,DB00571,DB00839,63,validation,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82476,82482,DB01580,DB00839,63,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82479,82485,DB08808,DB00839,63,validation,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82480,82486,DB04846,DB00839,63,validation,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82488,82494,DB06335,DB00839,63,validation,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82489,82495,DB01359,DB00839,63,validation,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82490,82496,DB00195,DB00839,63,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82508,82514,DB00863,DB00839,9,validation,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82518,82524,DB09128,DB00839,12,validation,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82521,82527,DB06216,DB00839,12,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82524,82530,DB01238,DB00839,12,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82527,82533,DB01621,DB00839,12,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82529,82535,DB01403,DB00839,12,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82530,82536,DB00903,DB00839,12,validation,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82545,82551,DB01324,DB00839,12,validation,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82548,82554,DB00864,DB00839,12,validation,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82552,82558,DB01590,DB00839,12,validation,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
82565,82571,DB00182,DB00672,63,validation,CC(N)CC1=CC=CC=C1,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1
82573,82579,DB00752,DB00672,63,validation,NC1CC1C1=CC=CC=C1,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1
82578,82584,DB01045,DB00672,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1
82582,82588,DB01174,DB00672,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1
82583,82589,DB01201,DB00672,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1
82586,82592,DB09280,DB00672,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1
82587,82593,DB01601,DB00672,6,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1
82589,82595,DB00598,DB00672,63,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1
82591,82597,DB01118,DB00672,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1
82593,82599,DB01076,DB00672,63,validation,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1
82598,82604,DB00412,DB00672,63,validation,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1
82599,82605,DB00817,DB00672,63,validation,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1
82621,82627,DB11079,DB00672,63,validation,OCCN(CCO)CCO.OC(=O)C1=CC=CC=C1O,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1
82626,82632,DB01185,DB00672,63,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1
82634,82640,DB00359,DB00672,5,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1
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82643,82649,DB00860,DB00672,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1
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82672,82678,DB01261,DB00672,63,validation,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1
82673,82679,DB08882,DB00672,63,validation,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1
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82691,82697,DB00335,DB00672,63,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1
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82695,82701,DB00264,DB00672,63,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1
82699,82705,DB01580,DB00672,63,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1
82715,82721,DB00834,DB00672,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1
82725,82731,DB01026,DB00672,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1
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82790,82796,DB09063,DB00672,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1
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82819,82825,DB06789,DB00672,12,validation,[H][C@@]12CC[C@](OC(=O)CCCCC)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1
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82887,82893,DB00779,DB00359,63,validation,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1
82894,82900,DB01241,DB00359,5,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1
82897,82903,DB04878,DB00359,63,validation,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1
82899,82905,DB08882,DB00359,63,validation,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1
82901,82907,DB08907,DB00359,63,validation,[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1
82905,82911,DB00104,DB00359,63,validation,[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1
82907,82913,DB00280,DB00359,63,validation,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1
82908,82914,DB06203,DB00359,63,validation,CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1
82909,82915,DB00491,DB00359,63,validation,OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1
82910,82916,DB00419,DB00359,63,validation,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1
82911,82917,DB01252,DB00359,63,validation,[H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C(O)=O,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1
82922,82928,DB01167,DB00359,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1
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82973,82979,DB09214,DB00359,25,validation,[H][C@@](C)(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1
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83003,83009,DB01351,DB09038,66,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83004,83010,DB00418,DB09038,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
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83015,83021,DB01136,DB09038,25,validation,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
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83021,83027,DB00975,DB09038,25,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83025,83031,DB00945,DB09038,63,validation,CC(=O)OC1=CC=CC=C1C(O)=O,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83027,83033,DB00932,DB09038,12,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83031,83037,DB01420,DB09038,63,validation,[H][C@@]12CC[C@H](OC(=O)CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83033,83039,DB06718,DB09038,63,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC3=NNC=C3C[C@]12C,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83038,83044,DB00343,DB09038,25,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83047,83053,DB00467,DB09038,63,validation,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83050,83056,DB00685,DB09038,63,validation,[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83069,83075,DB01380,DB09038,12,validation,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83070,83076,DB00620,DB09038,12,validation,[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83080,83086,DB00738,DB09038,12,validation,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83081,83087,DB00104,DB09038,12,validation,[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83086,83092,DB09204,DB09038,25,validation,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83089,83095,DB00264,DB09038,25,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83092,83098,DB00285,DB09038,63,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83112,83118,DB00188,DB09038,25,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83117,83123,DB00872,DB09038,25,validation,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83119,83125,DB00957,DB09038,12,validation,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CC\C(C=C3CC[C@@]21[H])=N/O,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83121,83127,DB00622,DB09038,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83122,83128,DB01232,DB09038,12,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83125,83131,DB00477,DB09038,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83147,83153,DB00899,DB09038,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83148,83154,DB00753,DB09038,25,validation,FC(F)OC(Cl)C(F)(F)F,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83150,83156,DB01238,DB09038,66,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83154,83160,DB00818,DB09038,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83156,83162,DB00575,DB09038,25,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83160,83166,DB00633,DB09038,25,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83161,83167,DB01621,DB09038,12,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83172,83178,DB00808,DB09038,25,validation,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83175,83181,DB01169,DB09038,25,validation,O=[As]O[As]=O,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83177,83183,DB00714,DB09038,25,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83180,83186,DB01021,DB09038,12,validation,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83181,83187,DB00880,DB09038,25,validation,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83199,83205,DB00528,DB09038,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83213,83219,DB08931,DB09038,25,validation,COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83215,83221,DB00275,DB09038,25,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83228,83234,DB00584,DB09038,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83232,83238,DB00384,DB09038,25,validation,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83233,83239,DB08941,DB09038,25,validation,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83234,83240,DB09477,DB09038,25,validation,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83235,83241,DB01143,DB09038,25,validation,NCCCNCCSP(O)(O)=O,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83236,83242,DB00177,DB09038,25,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83238,83244,DB01275,DB09038,25,validation,NNC1=NN=CC2=CC=CC=C12,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83240,83246,DB01612,DB09038,25,validation,CCCCCON=O,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83247,83253,DB00492,DB09038,25,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83249,83255,DB00519,DB09038,25,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83253,83259,DB00678,DB09038,25,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83254,83260,DB06292,DB09038,25,validation,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83256,83262,DB00435,DB09038,25,validation,[N]=O,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83257,83263,DB00703,DB09038,25,validation,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83267,83273,DB01119,DB09038,12,validation,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2,[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83272,83278,DB00717,DB09038,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H],[H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
83278,83284,DB01247,DB06203,63,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O
83279,83285,DB09244,DB06203,63,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O
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83430,83436,DB08933,DB06203,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O
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83613,83619,DB06700,DB06292,63,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83616,83622,DB00571,DB06292,25,validation,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83617,83623,DB00335,DB06292,25,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83622,83628,DB01214,DB06292,25,validation,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83623,83629,DB01210,DB06292,25,validation,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83625,83631,DB01580,DB06292,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83627,83633,DB00612,DB06292,25,validation,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83630,83636,DB00521,DB06292,25,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
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83680,83686,DB00283,DB06292,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83688,83694,DB01232,DB06292,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83690,83696,DB08933,DB06292,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83702,83708,DB06712,DB06292,25,validation,COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83703,83709,DB09198,DB06292,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83707,83713,DB00681,DB06292,25,validation,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83710,83716,DB00486,DB06292,25,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83723,83729,DB00297,DB06292,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83726,83732,DB00575,DB06292,25,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83731,83737,DB00697,DB06292,25,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83732,83738,DB01159,DB06292,25,validation,FC(F)(F)C(Cl)Br,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83733,83739,DB09118,DB06292,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83735,83741,DB00903,DB06292,25,validation,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83740,83746,DB00808,DB06292,25,validation,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83743,83749,DB00440,DB06292,5,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83746,83752,DB09063,DB06292,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83749,83755,DB00232,DB06292,25,validation,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83764,83770,DB04920,DB06292,25,validation,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83767,83773,DB00968,DB06292,25,validation,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83770,83776,DB01282,DB06292,25,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83773,83779,DB01158,DB06292,25,validation,CC[N+](C)(C)CC1=CC=CC=C1Br,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83780,83786,DB00964,DB06292,25,validation,NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83789,83795,DB00594,DB06292,25,validation,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83791,83797,DB00384,DB06292,25,validation,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83793,83799,DB01143,DB06292,25,validation,NCCCNCCSP(O)(O)=O,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83797,83803,DB00922,DB06292,25,validation,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83807,83813,DB01029,DB06292,25,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83814,83820,DB00178,DB06292,25,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83819,83825,DB00205,DB06292,5,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83820,83826,DB00544,DB06292,5,validation,FC1=CNC(=O)NC1=O,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
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83826,83832,DB06290,DB06292,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83830,83836,DB00300,DB06292,5,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83836,83842,DB09220,DB06292,66,validation,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83837,83843,DB04839,DB06292,8,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
83841,83847,DB01171,DB08895,5,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83844,83850,DB00252,DB08895,8,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83845,83851,DB01045,DB08895,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83846,83852,DB01320,DB08895,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83848,83854,DB00794,DB08895,8,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83850,83856,DB00312,DB08895,8,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83851,83857,DB00238,DB08895,8,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83857,83863,DB00705,DB08895,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83873,83879,DB00472,DB08895,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83875,83881,DB01181,DB08895,68,validation,ClCCNP1(=O)OCCCN1CCCl,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83887,83893,DB01380,DB08895,68,validation,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83891,83897,DB01234,DB08895,68,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83894,83900,DB01222,DB08895,68,validation,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83895,83901,DB00619,DB08895,68,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83898,83904,DB00997,DB08895,68,validation,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
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83909,83915,DB00220,DB08895,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83913,83919,DB09074,DB08895,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83915,83921,DB00257,DB08895,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83923,83929,DB00951,DB08895,5,validation,NNC(=O)C1=CC=NC=C1,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83926,83932,DB00188,DB08895,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83929,83935,DB09065,DB08895,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83935,83941,DB06414,DB08895,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83941,83947,DB00273,DB08895,5,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83947,83953,DB01232,DB08895,9,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83955,83961,DB00745,DB08895,5,validation,NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83957,83963,DB01196,DB08895,68,validation,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H],[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83959,83965,DB00877,DB08895,68,validation,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83961,83967,DB00552,DB08895,68,validation,OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC[C@H]2O,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83966,83972,DB08912,DB08895,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83970,83976,DB00488,DB08895,68,validation,CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83972,83978,DB00631,DB08895,68,validation,[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83973,83979,DB01229,DB08895,68,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83987,83993,DB00352,DB08895,68,validation,NC1=NC(=S)C2=C(N1)N=CN2,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83991,83998,DB00642,DB08895,68,validation,[H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(CCC2=CNC3=C2C(O)=NC(=N)N3)C=C1)C(O)=O,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
83996,84003,DB01042,DB08895,68,validation,N[C@@H](CC1=CC=C(C=C1)N(CCCl)CCCl)C(O)=O,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
84002,84009,DB00262,DB08895,68,validation,ClCCNC(=O)N(CCCl)N=O,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
84004,84011,DB08908,DB08895,68,validation,[H]\C(=C(\[H])C(=O)OC)C(=O)OC,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
84006,84013,DB09053,DB08895,68,validation,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
84017,84024,DB06772,DB08895,68,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
84023,84030,DB05109,DB08895,68,validation,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
84026,84033,DB01030,DB08895,68,validation,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
84029,84036,DB08820,DB08895,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
84031,84038,DB09048,DB08895,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
84038,84045,DB00615,DB08868,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84044,84051,DB01174,DB08868,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84045,84052,DB00312,DB08868,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84051,84058,DB01601,DB08868,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84053,84060,DB00598,DB08868,51,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84058,84065,DB04951,DB08868,68,validation,CC1=CN(C(=O)C=C1)C1=CC=CC=C1,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84061,84068,DB01254,DB08868,68,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84072,84079,DB00337,DB08868,68,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84076,84083,DB00227,DB08868,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84079,84086,DB01151,DB08868,5,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84084,84091,DB01149,DB08868,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84089,84096,DB01104,DB08868,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84096,84103,DB01222,DB08868,68,validation,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84104,84111,DB00104,DB08868,51,validation,[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84108,84115,DB00335,DB08868,51,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84117,84124,DB01295,DB08868,51,validation,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84118,84125,DB08807,DB08868,51,validation,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84123,84130,DB00187,DB08868,51,validation,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84131,84138,DB01263,DB08868,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84134,84141,DB00196,DB08868,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84135,84142,DB01319,DB08868,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84138,84145,DB01012,DB08868,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84143,84150,DB00257,DB08868,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84145,84152,DB00184,DB08868,5,validation,CN1CCC[C@H]1C1=CN=CC=C1,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84148,84155,DB01211,DB08868,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84173,84180,DB01232,DB08868,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84176,84183,DB00320,DB08868,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84179,84186,DB09238,DB08868,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84187,84194,DB00531,DB08868,68,validation,ClCCN(CCCl)P1(=O)NCCCO1,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84195,84202,DB00633,DB08868,51,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84207,84214,DB00864,DB08868,68,validation,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84214,84221,DB00631,DB08868,68,validation,[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84218,84225,DB01656,DB08868,68,validation,FC(F)OC1=C(OCC2CC2)C=C(C=C1)C(=O)NC1=C(Cl)C=NC=C1Cl,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84219,84226,DB00928,DB08868,68,validation,NC1=NC(=O)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84226,84233,DB01008,DB08868,68,validation,CS(=O)(=O)OCCCCOS(C)(=O)=O,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84228,84235,DB00361,DB08868,68,validation,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84234,84242,DB00642,DB08868,68,validation,[H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(CCC2=CNC3=C2C(O)=NC(=N)N3)C=C1)C(O)=O,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84237,84245,DB06813,DB08868,68,validation,NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84239,84247,DB01042,DB08868,68,validation,N[C@@H](CC1=CC=C(C=C1)N(CCCl)CCCl)C(O)=O,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
84245,84253,DB00262,DB08868,68,validation,ClCCNC(=O)N(CCCl)N=O,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
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84254,84262,DB04572,DB08868,68,validation,S=P(N1CC1)(N1CC1)N1CC1,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
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84286,84294,DB00614,DB00289,18,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1
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84295,84303,DB00564,DB00289,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1
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84329,84337,DB00857,DB00289,9,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1
84331,84339,DB00907,DB00289,9,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1
84342,84350,DB01037,DB00589,5,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC
84343,84351,DB01247,DB00589,5,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC
84347,84355,DB01367,DB00589,5,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC
84350,84358,DB00752,DB00589,5,validation,NC1CC1C1=CC=CC=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC
84358,84366,DB00564,DB00589,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC
84369,84377,DB01118,DB00589,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC
84379,84387,DB00472,DB00589,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC
84380,84388,DB00608,DB00589,5,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC
84381,84389,DB00468,DB00589,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC
84383,84391,DB00176,DB00589,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC
84388,84396,DB00715,DB00589,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC
84396,84404,DB00195,DB00589,5,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC
84402,84410,DB01319,DB00589,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC
84403,84411,DB00220,DB00589,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC
84404,84412,DB08865,DB00589,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC
84407,84415,DB00582,DB00589,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC
84433,84441,DB06636,DB00589,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC
84436,84444,DB00199,DB00589,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC
84438,84446,DB00091,DB00589,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC
84442,84450,DB00349,DB00589,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC
84454,84462,DB08893,DB00589,5,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC
84458,84466,DB00503,DB00589,5,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC
84463,84471,DB01403,DB00589,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC
84466,84474,DB01200,DB00589,83,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC
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84483,84491,DB01247,DB00397,25,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,C[C@@H](N)[C@@H](O)C1=CC=CC=C1
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84488,84496,DB00614,DB00397,25,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,C[C@@H](N)[C@@H](O)C1=CC=CC=C1
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84512,84520,DB01151,DB00397,25,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,C[C@@H](N)[C@@H](O)C1=CC=CC=C1
84513,84521,DB01242,DB00397,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,C[C@@H](N)[C@@H](O)C1=CC=CC=C1
84518,84526,DB00866,DB00397,36,validation,CC(C)NCC(O)COC1=CC=CC=C1CC=C,C[C@@H](N)[C@@H](O)C1=CC=CC=C1
84528,84536,DB00612,DB00397,36,validation,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1,C[C@@H](N)[C@@H](O)C1=CC=CC=C1
84530,84538,DB00373,DB00397,36,validation,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1,C[C@@H](N)[C@@H](O)C1=CC=CC=C1
84542,84550,DB01253,DB00397,61,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,C[C@@H](N)[C@@H](O)C1=CC=CC=C1
84560,84568,DB00418,DB01618,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84562,84570,DB01355,DB01618,25,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84564,84572,DB01437,DB01618,25,validation,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84568,84576,DB00476,DB01618,25,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84569,84577,DB00472,DB01618,25,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84574,84582,DB01149,DB01618,25,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84575,84583,DB01104,DB01618,25,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84581,84589,DB00285,DB01618,25,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84584,84592,DB00333,DB01618,25,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84590,84598,DB00420,DB01618,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84591,84599,DB00320,DB01618,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84599,84607,DB00611,DB01618,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84601,84609,DB00470,DB01618,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84606,84614,DB01595,DB01618,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
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84610,84618,DB01466,DB01618,25,validation,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84615,84623,DB00334,DB01618,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84627,84635,DB00807,DB01618,25,validation,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84631,84639,DB01551,DB01618,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84644,84652,DB00237,DB01618,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84647,84655,DB00721,DB01618,25,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84651,84659,DB01224,DB01618,25,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84655,84663,DB00652,DB01618,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84662,84670,DB04844,DB01618,25,validation,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84666,84674,DB01238,DB01618,25,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84668,84676,DB00623,DB01618,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84669,84677,DB00628,DB01618,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84673,84681,DB00490,DB01618,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84674,84682,DB00907,DB01618,25,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84681,84689,DB00296,DB01618,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84682,84690,DB00818,DB01618,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84684,84692,DB00813,DB01618,25,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84694,84702,DB01433,DB01618,25,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84696,84704,DB00844,DB01618,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84698,84706,DB01002,DB01618,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84699,84707,DB00633,DB01618,25,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84700,84708,DB00647,DB01618,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84727,84735,DB00918,DB01618,25,validation,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84729,84737,DB00514,DB01618,25,validation,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2
84737,84745,DB01036,DB01175,75,validation,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84743,84751,DB00614,DB01175,78,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84747,84755,DB09245,DB01175,78,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84750,84758,DB00615,DB01175,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84751,84759,DB00252,DB01175,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84767,84775,DB01355,DB01175,25,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84771,84779,DB00705,DB01175,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84813,84821,DB00588,DB01175,25,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84822,84830,DB00619,DB01175,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84823,84831,DB00263,DB01175,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84825,84833,DB00104,DB01175,75,validation,[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84828,84836,DB01580,DB01175,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84834,84842,DB00862,DB01175,75,validation,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84837,84845,DB00196,DB01175,75,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84839,84847,DB00220,DB01175,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84840,84848,DB08865,DB01175,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84841,84849,DB00648,DB01175,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84863,84871,DB00270,DB01175,75,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84866,84874,DB00976,DB01175,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84870,84878,DB01072,DB01175,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84880,84888,DB06697,DB01175,5,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84881,84889,DB09039,DB01175,5,validation,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84887,84895,DB08899,DB01175,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84894,84902,DB00477,DB01175,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84900,84908,DB09238,DB01175,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84903,84911,DB00503,DB01175,75,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84908,84916,DB00656,DB01175,75,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84911,84919,DB08883,DB01175,25,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84920,84928,DB00557,DB01175,75,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84921,84929,DB06690,DB01175,25,validation,[O-][N+]#N,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84929,84937,DB01068,DB01175,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84938,84946,DB00402,DB01175,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84944,84952,DB00933,DB01175,25,validation,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84952,84960,DB00961,DB01175,25,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84955,84963,DB00807,DB01175,25,validation,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84962,84970,DB00313,DB01175,25,validation,CCCC(CCC)C(O)=O,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84964,84972,DB00327,DB01175,78,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84966,84974,DB04841,DB01175,25,validation,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84974,84982,DB06594,DB01175,25,validation,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84977,84985,DB00708,DB01175,78,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84978,84986,DB01215,DB01175,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84986,84994,DB00750,DB01175,25,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84993,85001,DB01106,DB01175,25,validation,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84997,85005,DB01221,DB01175,25,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
84999,85007,DB09342,DB01175,25,validation,CCCOC1=CC(N)=CC=C1C(=O)OCCN(CC)CC,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85003,85011,DB00628,DB01175,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85005,85013,DB01198,DB01175,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85012,85020,DB00996,DB01175,25,validation,NCC1(CC(O)=O)CCCCC1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85016,85024,DB00985,DB01175,25,validation,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85017,85025,DB00297,DB01175,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85026,85034,DB04908,DB01175,25,validation,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85033,85041,DB01623,DB01175,75,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85035,85043,DB01587,DB01175,25,validation,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85041,85049,DB00962,DB01175,25,validation,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85052,85060,DB01614,DB01175,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85055,85063,DB01086,DB01175,25,validation,CCOC(=O)C1=CC=C(N)C=C1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85060,85068,DB01081,DB01175,78,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85065,85073,DB00980,DB01175,25,validation,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85068,85076,DB00690,DB01175,25,validation,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85072,85080,DB00829,DB01175,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85077,85085,DB01403,DB01175,75,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85086,85094,DB00916,DB01175,75,validation,CC1=NC=C(N1CCO)[N+]([O-])=O,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85087,85095,DB01259,DB01175,75,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85089,85097,DB00743,DB01175,75,validation,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85090,85098,DB08871,DB01175,75,validation,[H][C@@]12O[C@@]3([H])CCC4CC(=O)C[C@H]5[C@H](C[C@H]6O[C@H](C[C@@H](C)C6=C)CC[C@@H]6O[C@H](CC6=C)CC[C@@]67C[C@@H](O[C@H]1[C@@H](O6)[C@@]3([H])O4)[C@@H]2O7)O[C@H](C[C@H](O)CN)[C@@H]5OC,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85092,85100,DB00218,DB01175,75,validation,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85094,85102,DB08912,DB01175,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85095,85103,DB00529,DB01175,75,validation,OC(=O)P(O)(O)=O,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85097,85105,DB01169,DB01175,31,validation,O=[As]O[As]=O,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85104,85112,DB00710,DB01175,75,validation,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85108,85116,DB00556,DB01175,75,validation,FC(F)(F)C(F)(F)C(F)(F)F,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85109,85117,DB08903,DB01175,75,validation,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85112,85120,DB05039,DB01175,75,validation,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85116,85124,DB00938,DB01175,75,validation,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85121,85129,DB00537,DB01175,75,validation,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85125,85133,DB01035,DB01175,31,validation,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85142,85150,DB00315,DB01175,25,validation,CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85143,85151,DB00998,DB01175,25,validation,CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85144,85152,DB00952,DB01175,25,validation,CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85151,85159,DB12364,DB01175,26,validation,COC1=CC=C(NC(=O)C2=CC=C(C=C2)C(=N)N(C)C)C(=C1)C(=O)NC1=CC=C(Cl)C=N1,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
85165,85173,DB09241,DB00221,25,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,CCC(NC(C)C)C(O)C1=CC(O)=C(O)C=C1
85166,85174,DB09245,DB00221,25,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CCC(NC(C)C)C(O)C1=CC(O)=C(O)C=C1
85168,85176,DB00590,DB00221,41,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1,CCC(NC(C)C)C(O)C1=CC(O)=C(O)C=C1
85171,85179,DB01162,DB00221,41,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1,CCC(NC(C)C)C(O)C1=CC(O)=C(O)C=C1
85185,85193,DB00543,DB00221,25,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,CCC(NC(C)C)C(O)C1=CC(O)=C(O)C=C1
85187,85195,DB01142,DB00221,25,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,CCC(NC(C)C)C(O)C1=CC(O)=C(O)C=C1
85190,85198,DB00458,DB00221,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CCC(NC(C)C)C(O)C1=CC(O)=C(O)C=C1
85193,85201,DB04896,DB00221,80,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,CCC(NC(C)C)C(O)C1=CC(O)=C(O)C=C1
85197,85205,DB00264,DB00221,36,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,CCC(NC(C)C)C(O)C1=CC(O)=C(O)C=C1
85199,85207,DB01580,DB00221,36,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CCC(NC(C)C)C(O)C1=CC(O)=C(O)C=C1
85206,85214,DB00373,DB00221,36,validation,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1,CCC(NC(C)C)C(O)C1=CC(O)=C(O)C=C1
85207,85215,DB00521,DB00221,36,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,CCC(NC(C)C)C(O)C1=CC(O)=C(O)C=C1
85218,85226,DB06698,DB00221,12,validation,CNCCC1=CC=CC=N1,CCC(NC(C)C)C(O)C1=CC(O)=C(O)C=C1
85223,85231,DB01171,DB01239,25,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85229,85237,DB01174,DB01239,25,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85230,85238,DB00312,DB01239,25,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85240,85248,DB00472,DB01239,25,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85242,85250,DB00176,DB01239,25,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85243,85251,DB00215,DB01239,25,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85259,85267,DB00477,DB01239,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85265,85273,DB06204,DB01239,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85274,85282,DB00734,DB01239,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85275,85283,DB01595,DB01239,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85278,85286,DB09072,DB01239,53,validation,[Na+].OCCCC([O-])=O,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85283,85291,DB00402,DB01239,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85295,85303,DB00802,DB01239,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85300,85308,DB00327,DB01239,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85301,85309,DB00371,DB01239,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85312,85320,DB00721,DB01239,25,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85319,85327,DB00652,DB01239,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85322,85330,DB01065,DB01239,25,validation,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85324,85332,DB00753,DB01239,25,validation,FC(F)OC(Cl)C(F)(F)F,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85335,85343,DB00490,DB01239,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85341,85349,DB00298,DB01239,25,validation,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85342,85350,DB00297,DB01239,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85350,85358,DB01623,DB01239,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85352,85360,DB00281,DB01239,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85360,85368,DB00475,DB01239,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85363,85371,DB00683,DB01239,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85364,85372,DB00228,DB01239,25,validation,FC(F)OC(F)(F)C(F)Cl,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85366,85374,DB00690,DB01239,25,validation,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85367,85375,DB00829,DB01239,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85373,85381,DB01253,DB01239,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85375,85383,DB08881,DB01239,31,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85380,85388,DB00601,DB01239,25,validation,CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85385,85393,DB00514,DB01239,25,validation,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
85392,85400,DB00780,DB01233,25,validation,NNCCC1=CC=CC=C1,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC
85401,85409,DB00208,DB01233,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC
85402,85410,DB06786,DB01233,25,validation,[H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC
85404,85412,DB00482,DB01233,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC
85407,85415,DB00547,DB01233,25,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC
85408,85416,DB09091,DB01233,25,validation,[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC
85412,85420,DB00591,DB01233,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC
85413,85421,DB01013,DB01233,25,validation,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC
85414,85422,DB00588,DB01233,25,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC
85420,85428,DB13158,DB01233,25,validation,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC
85429,85437,DB01410,DB01233,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC
85439,85447,DB00764,DB01233,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC
85450,85458,DB00180,DB01233,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC
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85455,85463,DB12332,DB01233,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC
85456,85464,DB00257,DB01233,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC
85461,85469,DB00951,DB01233,5,validation,NNC(=O)C1=CC=NC=C1,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC
85464,85472,DB00224,DB01233,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC
85465,85473,DB09065,DB01233,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC
85470,85478,DB00349,DB01233,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC
85484,85492,DB00934,DB01233,25,validation,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC
85492,85500,DB00696,DB01233,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC
85493,85501,DB00248,DB01233,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC
85502,85510,DB00765,DB01233,25,validation,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC
85513,85521,DB01037,DB00850,25,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85526,85534,DB06723,DB00850,0,validation,[OH-].[OH-].[OH-].[Al+3],OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85533,85541,DB00252,DB00850,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85541,85549,DB01201,DB00850,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85545,85553,DB00474,DB00850,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85546,85554,DB09280,DB00850,9,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85550,85558,DB00675,DB00850,5,validation,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85552,85560,DB01254,DB00850,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85571,85579,DB00468,DB00850,9,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85580,85588,DB01149,DB00850,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85582,85590,DB00398,DB00850,5,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85600,85608,DB00196,DB00850,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85618,85626,DB00213,DB00850,5,validation,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85619,85627,DB04855,DB00850,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85621,85629,DB06595,DB00850,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85626,85634,DB06708,DB00850,9,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85627,85635,DB00270,DB00850,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85628,85636,DB00224,DB00850,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85629,85637,DB09065,DB00850,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85636,85644,DB01156,DB00850,5,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85638,85646,DB09291,DB00850,5,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85640,85648,DB00283,DB00850,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85658,85666,DB00320,DB00850,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85659,85667,DB08893,DB00850,5,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85665,85673,DB00503,DB00850,5,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85668,85676,DB00207,DB00850,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85678,85686,DB00653,DB00850,53,validation,[Mg++].[O-]S([O-])(=O)=O,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85681,85689,DB00402,DB00850,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85685,85693,DB00295,DB00850,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85688,85696,DB00327,DB00850,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
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85702,85710,DB00907,DB00850,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85711,85719,DB00454,DB00850,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85713,85721,DB00475,DB00850,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85719,85727,DB01233,DB00850,25,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85725,85733,DB08912,DB00850,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85726,85734,DB00440,DB00850,9,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
85727,85735,DB00714,DB00850,12,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
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85784,85792,DB09275,DB01614,0,validation,[K+].[K+].[K+].[Bi+3].OC(=O)CC(O)(CC([O-])=O)C(O)=O.OC(=O)CC(O)(CC([O-])=O)C(O)=O,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O
85791,85799,DB09281,DB01614,0,validation,[Mg++].[Mg++].[O-][Si](=O)O[Si]([O-])([O-])O[Si]([O-])=O,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O
85793,85801,DB01390,DB01614,0,validation,[Na+].OC([O-])=O,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O
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85815,85823,DB00230,DB01614,13,validation,CC(C)C[C@H](CN)CC(O)=O,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O
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85862,85870,DB00295,DB01614,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O
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85965,85973,DB06201,DB01614,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O
85966,85974,DB00953,DB01614,25,validation,CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O
85975,85983,DB00952,DB01614,25,validation,CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O
85976,85984,DB01168,DB01608,25,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1
85977,85985,DB01037,DB01608,25,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1
85980,85988,DB01171,DB01608,25,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1
85991,85999,DB13595,DB01608,0,validation,O.[Mg++].[Al+3].[Al+3].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-],OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1
86001,86009,DB01175,DB01608,25,validation,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1
86002,86010,DB00476,DB01608,25,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1
86011,86019,DB01142,DB01608,25,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1
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86022,86030,DB06700,DB01608,25,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1
86027,86035,DB06708,DB01608,9,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1
86030,86038,DB00320,DB01608,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1
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86045,86053,DB01200,DB01608,12,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1
86048,86056,DB00714,DB01608,12,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1
86049,86057,DB01087,DB01608,9,validation,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1
86051,86059,DB00413,DB01608,12,validation,CCCN[C@H]1CCC2=C(C1)SC(N)=N2,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1
86053,86061,DB08881,DB01608,31,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1
86056,86064,DB09274,DB01608,9,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@@H](OC(=O)CCC(O)=O)[C@@H]2C)O4,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1
86057,86065,DB01299,DB01608,9,validation,COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1OC,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1
86059,86067,DB00205,DB01608,9,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1
86067,86075,DB00216,DB01608,25,validation,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1
86069,86077,DB00918,DB01608,25,validation,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1
86070,86078,DB00315,DB01608,25,validation,CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1
86071,86079,DB00514,DB01608,25,validation,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1
86074,86082,DB00952,DB01608,25,validation,CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1,OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1
86092,86100,DB00794,DB09128,8,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86098,86106,DB00849,DB09128,25,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86108,86116,DB00705,DB09128,9,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86110,86118,DB01118,DB09128,9,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86113,86121,DB01254,DB09128,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86121,86129,DB00482,DB09128,9,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86122,86130,DB00754,DB09128,25,validation,CCN1C(=O)NC(C1=O)C1=CC=CC=C1,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86123,86131,DB01175,DB09128,25,validation,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86124,86132,DB00343,DB09128,9,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86128,86136,DB01017,DB09128,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86142,86150,DB00715,DB09128,9,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86146,86154,DB00193,DB09128,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86151,86159,DB06700,DB09128,25,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86160,86168,DB00484,DB09128,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86167,86175,DB01012,DB09128,9,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86178,86186,DB00246,DB09128,9,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86179,86187,DB04855,DB09128,9,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86186,86194,DB00188,DB09128,9,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86194,86202,DB09054,DB09128,9,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86199,86207,DB00199,DB09128,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86209,86217,DB05812,DB09128,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86236,86244,DB00660,DB09128,25,validation,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86237,86245,DB00470,DB09128,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86239,86247,DB06690,DB09128,25,validation,[O-][N+]#N,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86240,86248,DB06716,DB09128,25,validation,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86246,86254,DB01189,DB09128,25,validation,FC(F)OC(F)C(F)(F)F,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86250,86258,DB09072,DB09128,53,validation,[Na+].OCCCC([O-])=O,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86251,86259,DB00486,DB09128,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86259,86267,DB01209,DB09128,25,validation,[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86261,86269,DB06153,DB09128,25,validation,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86265,86273,DB08987,DB09128,25,validation,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86269,86277,DB00405,DB09128,25,validation,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86277,86285,DB00593,DB09128,25,validation,CCC1(C)CC(=O)NC1=O,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86287,86295,DB00423,DB09128,25,validation,COC1=CC=CC=C1OCC(O)COC(N)=O,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86293,86301,DB00850,DB09128,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86296,86304,DB00433,DB09128,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86307,86315,DB01353,DB09128,25,validation,CCCCC1(CC)C(=O)NC(=O)NC1=O,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86310,86318,DB00906,DB09128,25,validation,CC1=C(SC=C1)C(=CCCN1CCC[C@H](C1)C(O)=O)C1=C(C)C=CS1,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86320,86328,DB00652,DB09128,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86321,86329,DB01178,DB09128,25,validation,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86334,86342,DB00679,DB09128,9,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86336,86344,DB00628,DB09128,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86337,86345,DB01192,DB09128,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86338,86346,DB01624,DB09128,25,validation,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86343,86351,DB00907,DB09128,9,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86344,86352,DB00904,DB09128,25,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86346,86354,DB00996,DB09128,25,validation,NCC1(CC(O)=O)CCCCC1,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86348,86356,DB00186,DB09128,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86361,86369,DB13872,DB09128,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86365,86373,DB00575,DB09128,25,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86366,86374,DB09345,DB09128,25,validation,CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86367,86375,DB08815,DB09128,25,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86374,86382,DB01589,DB09128,25,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86376,86384,DB00950,DB09128,25,validation,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86380,86388,DB00844,DB09128,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86381,86389,DB01618,DB09128,25,validation,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86383,86391,DB00455,DB09128,25,validation,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86388,86396,DB00633,DB09128,25,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86389,86397,DB00647,DB09128,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86391,86399,DB01614,DB09128,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86396,86404,DB09166,DB09128,25,validation,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86400,86408,DB00683,DB09128,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86401,86409,DB00228,DB09128,25,validation,FC(F)OC(F)(F)C(F)Cl,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86404,86412,DB00854,DB09128,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86416,86424,DB01233,DB09128,25,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86417,86425,DB00696,DB09128,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86420,86428,DB01253,DB09128,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86423,86431,DB08881,DB09128,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86424,86432,DB09073,DB09128,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1
86455,86463,DB00252,DB01100,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86456,86464,DB01045,DB01100,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86457,86465,DB01320,DB01100,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86459,86467,DB00794,DB01100,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86460,86468,DB01174,DB01100,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86471,86479,DB00346,DB01100,75,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86474,86482,DB00924,DB01100,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86483,86491,DB00261,DB01100,31,validation,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86485,86493,DB00932,DB01100,9,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86490,86498,DB01175,DB01100,25,validation,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86494,86502,DB00608,DB01100,75,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86498,86506,DB00344,DB01100,75,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86509,86517,DB01242,DB01100,75,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86511,86519,DB00715,DB01100,9,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86522,86530,DB06700,DB01100,25,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86524,86532,DB04896,DB01100,25,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86525,86533,DB00280,DB01100,31,validation,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86534,86542,DB00484,DB01100,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86541,86549,DB01012,DB01100,9,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86542,86550,DB00582,DB01100,9,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86549,86557,DB00502,DB01100,25,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86552,86560,DB05521,DB01100,9,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86557,86565,DB00270,DB01100,9,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86559,86567,DB09065,DB01100,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86562,86570,DB06603,DB01100,75,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86564,86572,DB01072,DB01100,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86573,86581,DB08899,DB01100,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86581,86589,DB00420,DB01100,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86582,86590,DB00320,DB01100,9,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86585,86593,DB01075,DB01100,75,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86588,86596,DB00857,DB01100,9,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86605,86613,DB00934,DB01100,75,validation,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86607,86615,DB00408,DB01100,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86613,86621,DB01235,DB01100,12,validation,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86616,86624,DB00206,DB01100,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86617,86625,DB00897,DB01100,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86620,86628,DB00231,DB01100,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86621,86629,DB00899,DB01100,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86630,86638,DB00490,DB01100,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86633,86641,DB00186,DB01100,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
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86695,86703,DB01087,DB01100,75,validation,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
86699,86707,DB00604,DB01100,31,validation,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
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86740,86748,DB01247,DB01102,25,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,O[C@@H](CNCCCCC1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1
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86758,86766,DB01136,DB01102,41,validation,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2,O[C@@H](CNCCCCC1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1
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86768,86776,DB00540,DB01102,25,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,O[C@@H](CNCCCCC1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1
86771,86779,DB01242,DB01102,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,O[C@@H](CNCCCCC1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1
86778,86786,DB01193,DB01102,36,validation,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1,O[C@@H](CNCCCCC1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1
86779,86787,DB00264,DB01102,36,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,O[C@@H](CNCCCCC1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1
86781,86789,DB01580,DB01102,36,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,O[C@@H](CNCCCCC1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1
86791,86799,DB00195,DB01102,36,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,O[C@@H](CNCCCCC1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1
86792,86800,DB00289,DB01102,80,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,O[C@@H](CNCCCCC1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1
86803,86811,DB01037,DB01064,25,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,CC(C)NCC(O)C1=CC(O)=C(O)C=C1
86809,86817,DB00614,DB01064,25,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CC(C)NCC(O)C1=CC(O)=C(O)C=C1
86810,86818,DB00752,DB01064,25,validation,NC1CC1C1=CC=CC=C1,CC(C)NCC(O)C1=CC(O)=C(O)C=C1
86820,86828,DB00346,DB01064,41,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,CC(C)NCC(O)C1=CC(O)=C(O)C=C1
86828,86836,DB09289,DB01064,25,validation,CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O,CC(C)NCC(O)C1=CC(O)=C(O)C=C1
86831,86839,DB00344,DB01064,25,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,CC(C)NCC(O)C1=CC(O)=C(O)C=C1
86855,86863,DB01359,DB01064,36,validation,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1,CC(C)NCC(O)C1=CC(O)=C(O)C=C1
86857,86865,DB00289,DB01064,61,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CC(C)NCC(O)C1=CC(O)=C(O)C=C1
86859,86867,DB01028,DB01064,49,validation,COC(F)(F)C(Cl)Cl,CC(C)NCC(O)C1=CC(O)=C(O)C=C1
86862,86870,DB01189,DB01064,49,validation,FC(F)OC(F)C(F)(F)F,CC(C)NCC(O)C1=CC(O)=C(O)C=C1
86863,86871,DB00486,DB01064,80,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CC(C)NCC(O)C1=CC(O)=C(O)C=C1
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86880,86888,DB00816,DB01064,25,validation,CC(C)NCC(O)C1=CC(O)=CC(O)=C1,CC(C)NCC(O)C1=CC(O)=C(O)C=C1
86889,86897,DB00988,DB01064,25,validation,NCCC1=CC(O)=C(O)C=C1,CC(C)NCC(O)C1=CC(O)=C(O)C=C1
86894,86902,DB00496,DB01184,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
86901,86909,DB00780,DB01184,25,validation,NNCCC1=CC=CC=C1,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
86903,86911,DB01367,DB01184,25,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
86905,86913,DB00908,DB01184,5,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
86909,86917,DB09245,DB01184,25,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
86911,86919,DB00615,DB01184,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
86935,86943,DB00412,DB01184,5,validation,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
86948,86956,DB01175,DB01184,31,validation,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
86955,86963,DB00344,DB01184,75,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
86958,86966,DB00468,DB01184,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
86960,86968,DB00227,DB01184,9,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
86962,86970,DB01151,DB01184,75,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
86966,86974,DB00458,DB01184,75,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
86975,86983,DB00263,DB01184,9,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
86997,87005,DB01012,DB01184,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
87018,87026,DB00270,DB01184,9,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
87021,87029,DB00976,DB01184,9,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
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87030,87038,DB00199,DB01184,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
87036,87044,DB00349,DB01184,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
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87045,87053,DB04868,DB01184,9,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
87047,87055,DB00420,DB01184,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
87050,87058,DB00169,DB01184,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
87063,87071,DB00334,DB01184,75,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
87069,87077,DB00679,DB01184,5,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
87070,87078,DB00907,DB01184,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
87071,87079,DB00904,DB01184,75,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
87072,87080,DB00818,DB01184,75,validation,CC(C)C1=CC=CC(C(C)C)=C1O,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
87076,87084,DB00281,DB01184,5,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
87078,87086,DB00697,DB01184,75,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
87084,87092,DB00927,DB01184,75,validation,NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
87086,87094,DB09080,DB01184,75,validation,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
87087,87095,DB01165,DB01184,75,validation,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
87092,87100,DB08871,DB01184,75,validation,[H][C@@]12O[C@@]3([H])CCC4CC(=O)C[C@H]5[C@H](C[C@H]6O[C@H](C[C@@H](C)C6=C)CC[C@@H]6O[C@H](CC6=C)CC[C@@]67C[C@@H](O[C@H]1[C@@H](O6)[C@@]3([H])O4)[C@@H]2O7)O[C@H](C[C@H](O)CN)[C@@H]5OC,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
87099,87107,DB01169,DB01184,31,validation,O=[As]O[As]=O,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
87100,87108,DB00440,DB01184,75,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
87102,87110,DB00871,DB01184,75,validation,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
87103,87111,DB06699,DB01184,75,validation,CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=C(NC(N)=O)C=C1)NC(=O)[C@H](CC1=CC=C(NC(=O)[C@@H]2CC(=O)NC(=O)N2)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CC=CN=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC=C2C=CC=CC2=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
87107,87115,DB00714,DB01184,75,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
87109,87117,DB09078,DB01184,75,validation,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
87121,87129,DB01182,DB01184,75,validation,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
87130,87138,DB01029,DB01184,5,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
87136,87144,DB00379,DB01184,5,validation,CC(N)COC1=C(C)C=CC=C1C,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
87138,87146,DB06290,DB01184,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
87146,87154,DB06717,DB01184,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
87150,87158,DB01168,DB06706,25,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,CNC(C)CCC=C(C)C
87154,87162,DB01247,DB06706,25,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CNC(C)CCC=C(C)C
87170,87178,DB01247,DB06700,25,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87177,87185,DB00752,DB06700,25,validation,NC1CC1C1=CC=CC=C1,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87181,87189,DB00615,DB06700,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87186,87194,DB00794,DB06700,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87197,87205,DB09280,DB06700,6,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87204,87212,DB01118,DB06700,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87208,87216,DB00370,DB06700,25,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87209,87217,DB01254,DB06700,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87215,87223,DB00754,DB06700,25,validation,CCN1C(=O)NC(C1=O)C1=CC=CC=C1,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87219,87227,DB00472,DB06700,25,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87222,87230,DB00543,DB06700,25,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87225,87233,DB00227,DB06700,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87239,87247,DB04896,DB06700,25,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87246,87254,DB00220,DB06700,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87250,87258,DB01167,DB06700,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87251,87259,DB09074,DB06700,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87253,87261,DB00257,DB06700,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87257,87265,DB01211,DB06700,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87258,87266,DB00246,DB06700,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87260,87268,DB05521,DB06700,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87265,87273,DB00270,DB06700,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87266,87274,DB00224,DB06700,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87281,87289,DB01232,DB06700,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87293,87301,DB12532,DB06700,25,validation,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87294,87302,DB00241,DB06700,25,validation,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87299,87307,DB00557,DB06700,25,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87303,87311,DB01041,DB06700,25,validation,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87305,87313,DB00653,DB06700,25,validation,[Mg++].[O-]S([O-])(=O)=O,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87320,87328,DB08987,DB06700,25,validation,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87328,87336,DB00295,DB06700,78,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87332,87340,DB00802,DB06700,78,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87341,87349,DB04841,DB06700,25,validation,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87350,87358,DB00708,DB06700,78,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87358,87366,DB01544,DB06700,25,validation,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87372,87380,DB00628,DB06700,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87373,87381,DB01192,DB06700,78,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87374,87382,DB01198,DB06700,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87378,87386,DB00907,DB06700,25,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87383,87391,DB00186,DB06700,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87386,87394,DB00297,DB06700,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87387,87395,DB00296,DB06700,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87391,87399,DB00818,DB06700,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87399,87407,DB09345,DB06700,25,validation,CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87403,87411,DB01588,DB06700,25,validation,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87404,87412,DB01589,DB06700,25,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87405,87413,DB00281,DB06700,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87414,87422,DB00323,DB06700,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87422,87430,DB09166,DB06700,25,validation,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87430,87438,DB00980,DB06700,25,validation,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87434,87442,DB01080,DB06700,25,validation,NC(CCC(O)=O)C=C,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87443,87451,DB00248,DB06700,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87456,87464,DB00150,DB06700,78,validation,N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87457,87465,DB00953,DB06700,25,validation,CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87459,87467,DB00765,DB06700,25,validation,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87463,87471,DB00315,DB06700,25,validation,CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87471,87479,DB11699,DB06700,78,validation,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(=O)C1=CNC3=CC=CC=C13)N2C,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87472,87480,DB12364,DB06700,26,validation,COC1=CC=C(NC(=O)C2=CC=C(C=C2)C(=N)N(C)C)C(=C1)C(=O)NC1=CC=C(Cl)C=N1,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87474,87482,DB01609,DB06700,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
87475,87483,DB01168,DB01063,25,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,CC(=O)C1=CC=C2SC3=C(C=CC=C3)N(CCCN3CCN(CCO)CC3)C2=C1
87476,87484,DB01037,DB01063,25,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,CC(=O)C1=CC=C2SC3=C(C=CC=C3)N(CCCN3CCN(CCO)CC3)C2=C1
87479,87487,DB01171,DB01063,25,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,CC(=O)C1=CC=C2SC3=C(C=CC=C3)N(CCCN3CCN(CCO)CC3)C2=C1
87482,87490,DB01069,DB01063,25,validation,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C,CC(=O)C1=CC=C2SC3=C(C=CC=C3)N(CCCN3CCN(CCO)CC3)C2=C1
87490,87498,DB00344,DB01063,25,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,CC(=O)C1=CC=C2SC3=C(C=CC=C3)N(CCCN3CCN(CCO)CC3)C2=C1
87492,87500,DB00540,DB01063,25,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CC(=O)C1=CC=C2SC3=C(C=CC=C3)N(CCCN3CCN(CCO)CC3)C2=C1
87517,87525,DB00813,DB01063,25,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,CC(=O)C1=CC=C2SC3=C(C=CC=C3)N(CCCN3CCN(CCO)CC3)C2=C1
87520,87528,DB00696,DB01063,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,CC(=O)C1=CC=C2SC3=C(C=CC=C3)N(CCCN3CCN(CCO)CC3)C2=C1
87527,87535,DB00953,DB01063,25,validation,CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2,CC(=O)C1=CC=C2SC3=C(C=CC=C3)N(CCCN3CCN(CCO)CC3)C2=C1
87534,87542,DB00514,DB01063,25,validation,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C,CC(=O)C1=CC=C2SC3=C(C=CC=C3)N(CCCN3CCN(CCO)CC3)C2=C1
87539,87547,DB01247,DB00875,25,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87550,87558,DB00346,DB00875,75,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87553,87561,DB00374,DB00875,75,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87554,87562,DB01254,DB00875,75,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87555,87563,DB00321,DB00875,75,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87561,87569,DB00476,DB00875,25,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87563,87571,DB00608,DB00875,75,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87571,87579,DB01142,DB00875,75,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87580,87588,DB01137,DB00875,75,validation,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87591,87599,DB00280,DB00875,31,validation,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87604,87612,DB01167,DB00875,75,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87606,87614,DB04871,DB00875,25,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87607,87615,DB01211,DB00875,75,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87610,87618,DB00289,DB00875,75,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87611,87619,DB00188,DB00875,75,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87616,87624,DB01072,DB00875,75,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87618,87626,DB00622,DB00875,75,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87624,87632,DB08893,DB00875,75,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87630,87638,DB06204,DB00875,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87632,87640,DB00611,DB00875,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87635,87643,DB00450,DB00875,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87636,87644,DB00734,DB00875,75,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87644,87652,DB00934,DB00875,75,validation,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87664,87672,DB00623,DB00875,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87666,87674,DB00490,DB00875,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87672,87680,DB01623,DB00875,75,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87683,87691,DB00358,DB00875,75,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87686,87694,DB01233,DB00875,25,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87692,87700,DB06825,DB00875,75,validation,CC(C)C[C@H](NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87693,87701,DB09080,DB00875,75,validation,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87701,87709,DB00218,DB00875,75,validation,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87703,87711,DB08912,DB00875,75,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87704,87712,DB00529,DB00875,75,validation,OC(=O)P(O)(O)=O,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87707,87715,DB00983,DB00875,75,validation,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87716,87724,DB08903,DB00875,75,validation,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87726,87734,DB01182,DB00875,75,validation,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87727,87735,DB00889,DB00875,75,validation,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87739,87747,DB00216,DB00875,25,validation,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
87752,87760,DB01171,DB00601,25,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1
87755,87763,DB00752,DB00601,25,validation,NC1CC1C1=CC=CC=C1,CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1
87761,87769,DB00320,DB00601,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1
87768,87776,DB00889,DB00601,78,validation,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2,CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1
87786,87794,DB01367,DB00334,25,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87787,87795,DB00614,DB00334,78,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87791,87799,DB01626,DB00334,78,validation,CN(CC#C)CC1=CC=CC=C1,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87794,87802,DB09280,DB00334,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87797,87805,DB00932,DB00334,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87799,87807,DB08880,DB00334,8,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87805,87813,DB01242,DB00334,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87811,87819,DB00193,DB00334,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87819,87827,DB00484,DB00334,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87824,87832,DB04871,DB00334,5,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87825,87833,DB06595,DB00334,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87826,87834,DB00951,DB00334,5,validation,NNC(=O)C1=CC=NC=C1,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87832,87840,DB01156,DB00334,5,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87843,87851,DB09120,DB00334,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87850,87858,DB08883,DB00334,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87852,87860,DB00470,DB00334,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87853,87861,DB00557,DB00334,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87860,87868,DB00508,DB00334,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87862,87870,DB00933,DB00334,25,validation,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87865,87873,DB00295,DB00334,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87866,87874,DB00318,DB00334,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87867,87875,DB00313,DB00334,8,validation,CCCC(CCC)C(O)=O,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87880,87888,DB00628,DB00334,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87888,87896,DB01589,DB00334,25,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87891,87899,DB01511,DB00334,25,validation,ClC1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87892,87900,DB01614,DB00334,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87899,87907,DB09118,DB00334,5,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87902,87910,DB00353,DB00334,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87904,87912,DB01253,DB00334,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87905,87913,DB01186,DB00334,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87910,87918,DB06290,DB00334,5,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87923,87931,DB00247,DB00334,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87925,87933,DB09042,DB00334,25,validation,CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87932,87940,DB09330,DB00334,8,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
87936,87944,DB01037,DB08922,25,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
87937,87945,DB01247,DB08922,25,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
87940,87948,DB01367,DB08922,25,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
87942,87950,DB00752,DB08922,25,validation,NC1CC1C1=CC=CC=C1,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
87948,87956,DB00564,DB08922,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
87961,87969,DB01355,DB08922,25,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
87968,87976,DB00675,DB08922,5,validation,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
87971,87979,DB00412,DB08922,5,validation,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
87981,87989,DB00476,DB08922,25,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
87983,87991,DB00608,DB08922,5,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
87985,87993,DB01017,DB08922,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
87998,88006,DB08918,DB08922,25,validation,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88002,88010,DB00285,DB08922,25,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88004,88012,DB01132,DB08922,5,validation,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88006,88014,DB00834,DB08922,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88011,88019,DB00333,DB08922,25,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88013,88021,DB00220,DB08922,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88014,88022,DB08865,DB08922,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88034,88042,DB00188,DB08922,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88040,88048,DB06603,DB08922,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88054,88062,DB08873,DB08922,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88068,88076,DB00656,DB08922,25,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88069,88077,DB00366,DB08922,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88073,88081,DB01440,DB08922,25,validation,OCCCC([O-])=O,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88079,88087,DB06716,DB08922,25,validation,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88082,88090,DB01595,DB08922,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88086,88094,DB01466,DB08922,25,validation,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88091,88099,DB00334,DB08922,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88092,88100,DB00402,DB08922,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88098,88106,DB00409,DB08922,25,validation,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88100,88108,DB01558,DB08922,25,validation,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88111,88119,DB00371,DB08922,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88125,88133,DB01161,DB08922,25,validation,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88128,88136,DB01224,DB08922,25,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88140,88148,DB04844,DB08922,25,validation,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88150,88158,DB01198,DB08922,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88153,88161,DB00904,DB08922,25,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88158,88166,DB00297,DB08922,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88161,88169,DB00818,DB08922,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88172,88180,DB00281,DB08922,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88179,88187,DB00633,DB08922,25,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88181,88189,DB00497,DB08922,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88182,88190,DB01614,DB08922,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88184,88192,DB01086,DB08922,25,validation,CCOC(=O)C1=CC=C(N)C=C1,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88186,88194,DB01081,DB08922,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88188,88196,DB00228,DB08922,25,validation,FC(F)OC(F)(F)C(F)Cl,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88189,88197,DB06144,DB08922,25,validation,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88192,88200,DB00829,DB08922,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88196,88204,DB00696,DB08922,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88200,88208,DB08912,DB08922,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88204,88212,DB01029,DB08922,5,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88223,88231,DB08820,DB08922,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88226,88234,DB06717,DB08922,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88228,88236,DB01609,DB08922,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
88229,88237,DB01168,DB00490,25,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88230,88238,DB00805,DB00490,25,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88232,88240,DB00182,DB00490,25,validation,CC(N)CC1=CC=CC=C1,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88236,88244,DB00780,DB00490,25,validation,NNCCC1=CC=CC=C1,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88244,88252,DB00615,DB00490,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88246,88254,DB01045,DB00490,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88248,88256,DB00564,DB00490,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88252,88260,DB00238,DB00490,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88260,88268,DB00400,DB00490,5,validation,COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88265,88273,DB01254,DB00490,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88267,88275,DB00321,DB00490,25,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88269,88277,DB00932,DB00490,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88278,88286,DB00468,DB00490,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88279,88287,DB00227,DB00490,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88281,88289,DB00501,DB00490,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88288,88296,DB00264,DB00490,5,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88302,88310,DB01167,DB00490,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88309,88317,DB00246,DB00490,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88315,88323,DB01264,DB00490,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88318,88326,DB00270,DB00490,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88320,88328,DB09065,DB00490,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88322,88330,DB06603,DB00490,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88328,88336,DB09291,DB00490,5,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88347,88355,DB09238,DB00490,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88352,88360,DB01141,DB00490,5,validation,CCCCCOC1=CC=C(C=C1)C1=CC(=NO1)C1=CC=C(C=C1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC(OS(O)(=O)=O)=C(O)C=C1)[C@H](O)CC(N)=O,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88356,88364,DB09041,DB00490,5,validation,OB1OCC2=CC(F)=CC=C12,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88360,88368,DB00793,DB00490,5,validation,ClC1=CC(Cl)=C(Cl)C=C1OCC#CI,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88374,88382,DB00877,DB00490,5,validation,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88381,88389,DB00239,DB00490,5,validation,ClC1=CC(Cl)=C(CO\N=C(/CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C=C1,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88386,88394,DB00557,DB00490,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88388,88396,DB00653,DB00490,53,validation,[Mg++].[O-]S([O-])(=O)=O,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88390,88398,DB00486,DB00490,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88397,88405,DB00371,DB00490,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88402,88410,DB00679,DB00490,5,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88404,88412,DB00904,DB00490,78,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88409,88417,DB00248,DB00490,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88412,88420,DB00889,DB00490,78,validation,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88419,88427,DB06290,DB00490,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88423,88431,DB09042,DB00490,78,validation,CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88433,88441,DB12267,DB00490,8,validation,COC1=CC(=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)N1CCC(CC1)N1CCN(C)CC1,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
88436,88444,DB01247,DB04842,25,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88454,88462,DB01175,DB04842,25,validation,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88455,88463,DB00476,DB04842,25,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88457,88465,DB01017,DB04842,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88463,88471,DB00193,DB04842,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88465,88473,DB08918,DB04842,25,validation,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88483,88491,DB08883,DB04842,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88489,88497,DB00557,DB04842,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88492,88500,DB00734,DB04842,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88497,88505,DB01466,DB04842,25,validation,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88498,88506,DB09072,DB04842,53,validation,[Na+].OCCCC([O-])=O,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88501,88509,DB00508,DB04842,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88502,88510,DB00334,DB04842,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88506,88514,DB00831,DB04842,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88518,88526,DB01551,DB04842,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88519,88527,DB00318,DB04842,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88536,88544,DB00750,DB04842,25,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88544,88552,DB01065,DB04842,25,validation,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88549,88557,DB01221,DB04842,25,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88551,88559,DB01239,DB04842,25,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88559,88567,DB00490,DB04842,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88563,88571,DB00189,DB04842,25,validation,[H]C(Cl)=CC(O)(CC)C#C,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88564,88572,DB00186,DB04842,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88573,88581,DB08815,DB04842,25,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88575,88583,DB01615,DB04842,25,validation,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88586,88594,DB00633,DB04842,25,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88594,88602,DB00683,DB04842,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88595,88603,DB00228,DB04842,25,validation,FC(F)OC(F)(F)C(F)Cl,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88599,88607,DB01159,DB04842,25,validation,FC(F)(F)C(Cl)Br,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88601,88609,DB00696,DB04842,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88607,88615,DB00669,DB04842,25,validation,CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88611,88619,DB00216,DB04842,25,validation,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88612,88620,DB09042,DB04842,25,validation,CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1
88621,88629,DB00182,DB04844,25,validation,CC(N)CC1=CC=CC=C1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88624,88632,DB01247,DB04844,25,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88625,88633,DB01036,DB04844,75,validation,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88626,88634,DB01591,DB04844,75,validation,O=C(O[C@H]1CN2CCC1CC2)N1CCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88629,88637,DB00780,DB04844,25,validation,NNCCC1=CC=CC=C1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88630,88638,DB01171,DB04844,25,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88632,88640,DB00614,DB04844,25,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88639,88647,DB00252,DB04844,25,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88640,88648,DB01154,DB04844,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88643,88651,DB00794,DB04844,25,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88646,88654,DB00238,DB04844,5,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88647,88655,DB00849,DB04844,25,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88654,88662,DB01601,DB04844,9,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88663,88671,DB09167,DB04844,9,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88668,88676,DB00932,DB04844,9,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
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88674,88682,DB00476,DB04844,5,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88678,88686,DB01017,DB04844,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88682,88690,DB00540,DB04844,75,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88693,88701,DB00539,DB04844,31,validation,CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88694,88702,DB01137,DB04844,75,validation,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88703,88711,DB00280,DB04844,31,validation,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88706,88714,DB00285,DB04844,75,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88713,88721,DB00484,DB04844,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88714,88722,DB00196,DB04844,75,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88715,88723,DB00333,DB04844,5,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88717,88725,DB08865,DB04844,75,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88721,88729,DB12332,DB04844,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88724,88732,DB01026,DB04844,75,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88726,88734,DB01211,DB04844,75,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88742,88750,DB01156,DB04844,9,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88744,88752,DB09291,DB04844,5,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88749,88757,DB00622,DB04844,75,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88752,88760,DB01232,DB04844,75,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88755,88763,DB00169,DB04844,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88758,88766,DB00503,DB04844,9,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88759,88767,DB00857,DB04844,9,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88762,88770,DB00366,DB04844,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88766,88774,DB01563,DB04844,25,validation,OC(O)C(Cl)(Cl)Cl,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88772,88780,DB01028,DB04844,25,validation,COC(F)(F)C(Cl)Cl,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88773,88781,DB00660,DB04844,25,validation,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88790,88798,DB00402,DB04844,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88807,88815,DB01551,DB04844,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88808,88816,DB00318,DB04844,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88811,88819,DB00327,DB04844,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88818,88826,DB00206,DB04844,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88828,88836,DB00906,DB04844,25,validation,CC1=C(SC=C1)C(=CCCN1CCC[C@H](C1)C(O)=O)C1=C(C)C=CS1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88831,88839,DB00750,DB04844,25,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88836,88844,DB01178,DB04844,25,validation,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88843,88851,DB01018,DB04844,25,validation,NC(=N)NC(=O)CC1=C(Cl)C=CC=C1Cl,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88844,88852,DB00679,DB04844,9,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88846,88854,DB01192,DB04844,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88852,88860,DB01202,DB04844,25,validation,CC[C@H](N1CCCC1=O)C(N)=O,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88856,88864,DB00181,DB04844,25,validation,NCC(CC(O)=O)C1=CC=C(Cl)C=C1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88864,88872,DB00645,DB04844,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88877,88885,DB00844,DB04844,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88878,88886,DB00555,DB04844,25,validation,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88884,88892,DB00633,DB04844,25,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88892,88900,DB00427,DB04844,25,validation,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88894,88902,DB01081,DB04844,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88898,88906,DB00854,DB04844,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88908,88916,DB09118,DB04844,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88917,88925,DB01259,DB04844,75,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88918,88926,DB00691,DB04844,75,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88919,88927,DB00743,DB04844,75,validation,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88932,88940,DB06788,DB04844,75,validation,CC(O)=O.CC(O)=O.[H][C@@](CO)(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[C@]([H])(CC1=CN=CN1)N=C(O)[C@]1([H])CCC(O)=N1)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=N[C@]([H])(CC1=CN(CC2=CC=CC=C2)C=N1)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=NCC,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88936,88944,DB06589,DB04844,75,validation,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88938,88946,DB00556,DB04844,75,validation,FC(F)(F)C(F)(F)C(F)(F)F,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88943,88951,DB08864,DB04844,75,validation,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88944,88952,DB01195,DB04844,75,validation,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88947,88955,DB00757,DB04844,75,validation,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88950,88958,DB00889,DB04844,75,validation,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1
88960,88968,DB01168,DB06144,25,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
88964,88972,DB00780,DB06144,25,validation,NNCCC1=CC=CC=C1,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
88971,88979,DB01154,DB06144,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
88973,88981,DB01320,DB06144,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
88980,88988,DB00673,DB06144,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
88988,88996,DB00599,DB06144,25,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
88992,89000,DB01118,DB06144,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
88995,89003,DB01254,DB06144,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89005,89013,DB00472,DB06144,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89008,89016,DB00468,DB06144,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89010,89018,DB00176,DB06144,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89011,89019,DB01151,DB06144,5,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89015,89023,DB00715,DB06144,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89016,89024,DB01149,DB06144,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89024,89032,DB06700,DB06144,25,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89027,89035,DB00285,DB06144,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89031,89039,DB01263,DB06144,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89040,89048,DB01012,DB06144,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89042,89050,DB01167,DB06144,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89064,89072,DB06603,DB06144,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89076,89084,DB00622,DB06144,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89079,89087,DB08873,DB06144,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89081,89089,DB00363,DB06144,5,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89088,89096,DB00169,DB06144,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89091,89099,DB00503,DB06144,5,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89099,89107,DB00611,DB06144,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89100,89108,DB01028,DB06144,25,validation,COC(F)(F)C(Cl)Cl,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89103,89111,DB06690,DB06144,25,validation,[O-][N+]#N,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89106,89114,DB01595,DB06144,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89115,89123,DB00334,DB06144,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89118,89126,DB01452,DB06144,25,validation,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89125,89133,DB00961,DB06144,25,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89127,89135,DB00807,DB06144,25,validation,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89131,89139,DB01551,DB06144,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89137,89145,DB00433,DB06144,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89138,89146,DB00206,DB06144,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89143,89151,DB01215,DB06144,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89146,89154,DB00231,DB06144,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89150,89158,DB00750,DB06144,25,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89156,89164,DB01178,DB06144,25,validation,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89166,89174,DB01238,DB06144,25,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89168,89176,DB00623,DB06144,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89175,89183,DB00904,DB06144,25,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89183,89191,DB01356,DB06144,21,validation,[Li+],FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89189,89197,DB01615,DB06144,25,validation,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89191,89199,DB01588,DB06144,25,validation,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89198,89206,DB00454,DB06144,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89205,89213,DB01086,DB06144,25,validation,CCOC(=O)C1=CC=C(N)C=C1,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89207,89215,DB01081,DB06144,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89208,89216,DB00683,DB06144,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89213,89221,DB01159,DB06144,25,validation,FC(F)(F)C(Cl)Br,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89214,89222,DB09118,DB06144,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89216,89224,DB00696,DB06144,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89221,89229,DB08881,DB06144,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89224,89232,DB06684,DB06144,25,validation,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89227,89235,DB00953,DB06144,25,validation,CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89229,89237,DB00216,DB06144,25,validation,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89231,89239,DB00918,DB06144,25,validation,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89232,89240,DB00315,DB06144,25,validation,CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89233,89241,DB00514,DB06144,25,validation,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89234,89242,DB00998,DB06144,25,validation,CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89236,89244,DB08820,DB06144,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2
89242,89250,DB01168,DB01156,25,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
89248,89256,DB00780,DB01156,25,validation,NNCCC1=CC=CC=C1,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
89249,89257,DB01171,DB01156,25,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
89253,89261,DB00752,DB01156,5,validation,NC1CC1C1=CC=CC=C1,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
89254,89262,DB00752,DB01156,25,validation,NC1CC1C1=CC=CC=C1,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
89255,89263,DB09241,DB01156,25,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
89256,89264,DB00915,DB01156,25,validation,NC12CC3CC(CC(C3)C1)C2,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
89267,89275,DB00238,DB01156,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
89275,89283,DB01118,DB01156,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
89277,89285,DB01254,DB01156,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
89289,89297,DB01149,DB01156,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
89298,89306,DB01263,DB01156,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
89301,89309,DB00220,DB01156,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
89303,89311,DB00648,DB01156,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
89305,89313,DB00582,DB01156,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
89306,89314,DB01167,DB01156,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
89319,89327,DB00270,DB01156,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
89326,89334,DB06636,DB01156,8,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
89331,89339,DB00091,DB01156,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
89338,89346,DB01232,DB01156,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
89339,89347,DB08933,DB01156,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
89352,89360,DB01235,DB01156,25,validation,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
89359,89367,DB08912,DB01156,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
89361,89369,DB00714,DB01156,25,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
89364,89372,DB00177,DB01156,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
89369,89377,DB00205,DB01156,5,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
89371,89379,DB01101,DB01156,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
89380,89388,DB00300,DB01156,5,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
89395,89403,DB00780,DB01291,25,validation,NNCCC1=CC=CC=C1,CC(C)(C)NCC(O)C1=NC(CO)=C(O)C=C1
89410,89418,DB00598,DB01291,41,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,CC(C)(C)NCC(O)C1=NC(CO)=C(O)C=C1
89412,89420,DB00924,DB01291,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CC(C)(C)NCC(O)C1=NC(CO)=C(O)C=C1
89415,89423,DB00321,DB01291,25,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CC(C)(C)NCC(O)C1=NC(CO)=C(O)C=C1
89420,89428,DB00543,DB01291,25,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,CC(C)(C)NCC(O)C1=NC(CO)=C(O)C=C1
89424,89432,DB01242,DB01291,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,CC(C)(C)NCC(O)C1=NC(CO)=C(O)C=C1
89432,89440,DB00264,DB01291,36,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,CC(C)(C)NCC(O)C1=NC(CO)=C(O)C=C1
89436,89444,DB08808,DB01291,36,validation,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1,CC(C)(C)NCC(O)C1=NC(CO)=C(O)C=C1
89439,89447,DB00612,DB01291,36,validation,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1,CC(C)(C)NCC(O)C1=NC(CO)=C(O)C=C1
89445,89453,DB00289,DB01291,80,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CC(C)(C)NCC(O)C1=NC(CO)=C(O)C=C1
89453,89461,DB06698,DB01291,12,validation,CNCCC1=CC=CC=N1,CC(C)(C)NCC(O)C1=NC(CO)=C(O)C=C1
89462,89470,DB01171,DB00983,5,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89463,89471,DB01367,DB00983,25,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89467,89475,DB09245,DB00983,25,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89468,89476,DB01626,DB00983,25,validation,CN(CC#C)CC1=CC=CC=C1,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89476,89484,DB00238,DB00983,5,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89489,89497,DB00598,DB00983,41,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89490,89498,DB01136,DB00983,41,validation,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89495,89503,DB00321,DB00983,25,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89499,89507,DB09289,DB00983,25,validation,CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89502,89510,DB00482,DB00983,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89512,89520,DB00176,DB00983,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89514,89522,DB01242,DB00983,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89527,89535,DB00866,DB00983,36,validation,CC(C)NCC(O)COC1=CC=CC=C1CC=C,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89528,89536,DB00335,DB00983,36,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89540,89548,DB00521,DB00983,36,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89541,89549,DB01359,DB00983,36,validation,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89542,89550,DB00195,DB00983,5,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89545,89553,DB00196,DB00983,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89548,89556,DB00582,DB00983,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89550,89558,DB00257,DB00983,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89553,89561,DB01026,DB00983,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89554,89562,DB04871,DB00983,5,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89558,89566,DB00951,DB00983,5,validation,NNC(=O)C1=CC=NC=C1,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89569,89577,DB00091,DB00983,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89571,89579,DB00349,DB00983,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89581,89589,DB00338,DB00983,5,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89594,89602,DB13323,DB00983,49,validation,ClC=C(Cl)Cl,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89602,89610,DB00353,DB00983,61,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89604,89612,DB01200,DB00983,61,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89605,89613,DB01253,DB00983,61,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89606,89614,DB08912,DB00983,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89613,89621,DB00205,DB00983,5,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89624,89632,DB06698,DB00983,12,validation,CNCCC1=CC=CC=N1,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
89625,89633,DB01168,DB00363,25,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89629,89637,DB01036,DB00363,75,validation,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89642,89650,DB00312,DB00363,8,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89648,89656,DB09280,DB00363,9,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89653,89661,DB01118,DB00363,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89654,89662,DB00773,DB00363,25,validation,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89655,89663,DB00254,DB00363,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89656,89664,DB00374,DB00363,75,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89665,89673,DB08816,DB00363,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89668,89676,DB08880,DB00363,8,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89669,89677,DB01059,DB00363,75,validation,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89678,89686,DB00344,DB00363,75,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89687,89695,DB00215,DB00363,9,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89690,89698,DB00715,DB00363,9,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89693,89701,DB00501,DB00363,9,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89695,89703,DB01124,DB00363,5,validation,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89702,89710,DB01177,DB00363,25,validation,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89705,89713,DB00230,DB00363,13,validation,CC(C)C[C@H](CN)CC(O)=O,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89717,89725,DB00862,DB00363,75,validation,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89718,89726,DB00203,DB00363,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89724,89732,DB00648,DB00363,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89727,89735,DB01167,DB00363,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89736,89744,DB06595,DB00363,9,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89753,89761,DB09291,DB00363,5,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89756,89764,DB00349,DB00363,25,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89759,89767,DB00622,DB00363,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89760,89768,DB09119,DB00363,5,validation,CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89762,89770,DB06413,DB00363,5,validation,NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89780,89788,DB00550,DB00363,25,validation,CCCC1=CC(=O)NC(=S)N1,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89781,89789,DB01033,DB00363,25,validation,S=C1N=CNC2=C1NC=N2,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89786,89794,DB00531,DB00363,25,validation,ClCCN(CCCl)P1(=O)NCCCO1,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89795,89803,DB01595,DB00363,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89806,89814,DB01215,DB00363,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89810,89818,DB00753,DB00363,75,validation,FC(F)OC(Cl)C(F)(F)F,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89813,89821,DB00628,DB00363,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89814,89822,DB00907,DB00363,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89816,89824,DB08910,DB00363,25,validation,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89819,89827,DB13872,DB00363,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89821,89829,DB01623,DB00363,75,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89824,89832,DB00281,DB00363,5,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89829,89837,DB00949,DB00363,75,validation,NC(=O)OCC(COC(N)=O)C1=CC=CC=C1,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89834,89842,DB00358,DB00363,75,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89835,89843,DB00674,DB00363,75,validation,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89837,89845,DB01233,DB00363,25,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89840,89848,DB00353,DB00363,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89844,89852,DB09080,DB00363,75,validation,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89854,89862,DB00014,DB00363,75,validation,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89855,89863,DB01169,DB00363,25,validation,O=[As]O[As]=O,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89862,89870,DB01001,DB00363,75,validation,CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89865,89873,DB08868,DB00363,75,validation,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89868,89876,DB01182,DB00363,9,validation,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89869,89877,DB00537,DB00363,75,validation,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89873,89881,DB01244,DB00363,25,validation,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89881,89889,DB00177,DB00363,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89887,89895,DB00987,DB00363,25,validation,NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89891,89899,DB00853,DB00363,25,validation,CN1N=NC2=C(N=CN2C1=O)C(N)=O,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89902,89911,DB01042,DB00363,25,validation,N[C@@H](CC1=CC=C(C=C1)N(CCCl)CCCl)C(O)=O,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89905,89914,DB00970,DB00363,25,validation,[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)C1=C3N=C4C(OC3=C(C)C=C1)=C(C)C(=O)C(N)=C4C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]3([H])CCCN3C(=O)[C@H](NC1=O)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89908,89917,DB00262,DB00363,25,validation,ClCCNC(=O)N(CCCl)N=O,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89911,89920,DB09053,DB00363,25,validation,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89912,89921,DB00276,DB00363,25,validation,COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89913,89922,DB00570,DB00363,25,validation,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89919,89928,DB00480,DB00363,25,validation,NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89921,89930,DB06772,DB00363,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89930,89939,DB05219,DB00363,5,validation,OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89931,89940,DB06290,DB00363,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89947,89956,DB00952,DB00363,25,validation,CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89951,89960,DB00495,DB00363,25,validation,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89952,89961,DB08820,DB00363,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89962,89971,DB04839,DB00363,8,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
89971,89980,DB00908,DB00508,9,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
89972,89981,DB09275,DB00508,0,validation,[K+].[K+].[K+].[Bi+3].OC(=O)CC(O)(CC([O-])=O)C(O)=O.OC(=O)CC(O)(CC([O-])=O)C(O)=O,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
89978,89987,DB13595,DB00508,0,validation,O.[Mg++].[Al+3].[Al+3].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-],CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
89984,89993,DB01174,DB00508,25,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
89987,89996,DB00418,DB00508,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
89989,89998,DB00924,DB00508,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
89991,90000,DB01236,DB00508,25,validation,FCOC(C(F)(F)F)C(F)(F)F,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
90002,90011,DB00484,DB00508,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
90005,90014,DB00502,DB00508,25,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
90010,90019,DB00477,DB00508,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
90011,90020,DB00420,DB00508,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
90013,90022,DB01075,DB00508,25,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
90032,90041,DB00409,DB00508,25,validation,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
90050,90059,DB00231,DB00508,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
90052,90061,DB01267,DB00508,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
90055,90064,DB00652,DB00508,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
90056,90065,DB00875,DB00508,25,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
90057,90066,DB01100,DB00508,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
90062,90071,DB00679,DB00508,25,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
90064,90073,DB00628,DB00508,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
90066,90075,DB01624,DB00508,25,validation,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
90067,90076,DB01198,DB00508,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
90070,90079,DB00189,DB00508,25,validation,[H]C(Cl)=CC(O)(CC)C#C,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
90075,90084,DB00818,DB00508,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
90096,90105,DB00696,DB00508,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
90097,90106,DB00248,DB00508,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
90100,90109,DB00440,DB00508,9,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
90106,90115,DB09274,DB00508,9,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@@H](OC(=O)CCC(O)=O)[C@@H]2C)O4,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
90109,90118,DB00205,DB00508,9,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
90110,90119,DB01103,DB00508,9,validation,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
90116,90125,DB00216,DB00508,25,validation,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
90126,90135,DB00182,DB01407,25,validation,CC(N)CC1=CC=CC=C1,CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
90128,90137,DB01247,DB01407,25,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
90129,90138,DB09244,DB01407,25,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
90133,90142,DB00614,DB01407,25,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
90136,90145,DB09245,DB01407,25,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
90138,90147,DB00238,DB01407,5,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
90142,90151,DB01162,DB01407,41,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1,CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
90144,90153,DB00457,DB01407,41,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
90148,90157,DB00924,DB01407,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
90168,90177,DB04896,DB01407,80,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
90174,90183,DB01580,DB01407,36,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
90187,90196,DB06595,DB01407,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
90192,90201,DB00320,DB01407,61,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
90194,90203,DB09198,DB01407,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
90196,90205,DB00470,DB01407,80,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
90202,90211,DB01200,DB01407,61,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
90206,90215,DB00865,DB01407,25,validation,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1,CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
90207,90216,DB00668,DB01407,25,validation,CNC[C@H](O)C1=CC(O)=C(O)C=C1,CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
90208,90217,DB00935,DB01407,25,validation,CC1=CC(=C(O)C(C)=C1CC1=NCCN1)C(C)(C)C,CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
90213,90222,DB00379,DB01407,5,validation,CC(N)COC1=C(C)C=CC=C1C,CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
90214,90223,DB06290,DB01407,5,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
90215,90224,DB00201,DB01407,5,validation,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
90216,90225,DB00300,DB01407,5,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
90218,90227,DB01288,DB01407,25,validation,CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1,CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
90225,90234,DB00397,DB01407,25,validation,C[C@@H](N)[C@@H](O)C1=CC=CC=C1,CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
90231,90240,DB00211,DB01407,25,validation,COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1,CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
90239,90248,DB00182,DB00871,25,validation,CC(N)CC1=CC=CC=C1,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1
90245,90254,DB01367,DB00871,25,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1
90248,90257,DB09241,DB00871,25,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1
90255,90264,DB06207,DB00871,41,validation,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1
90266,90275,DB00726,DB00871,25,validation,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1
90269,90278,DB00540,DB00871,25,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1
90274,90283,DB08918,DB00871,80,validation,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1
90275,90284,DB06700,DB00871,80,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1
90284,90293,DB08808,DB00871,36,validation,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1
90285,90294,DB04846,DB00871,36,validation,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1
90288,90297,DB00187,DB00871,36,validation,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1
90295,90304,DB00320,DB00871,61,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1
90296,90305,DB00470,DB00871,80,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1
90300,90309,DB00248,DB00871,61,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1
90303,90312,DB00368,DB00871,25,validation,NC[C@H](O)C1=CC(O)=C(O)C=C1,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1
90308,90317,DB00388,DB00871,25,validation,CNC[C@H](O)C1=CC(O)=CC=C1,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1
90315,90324,DB00841,DB00871,25,validation,CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1
90317,90326,DB00723,DB00871,25,validation,COC1=CC(C(O)C(C)N)=C(OC)C=C1,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1
90319,90328,DB06698,DB00871,12,validation,CNCCC1=CC=CC=N1,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1
90320,90329,DB01168,DB06148,25,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21
90323,90332,DB01037,DB06148,25,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21
90335,90344,DB01045,DB06148,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21
90342,90351,DB00705,DB06148,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21
90343,90352,DB01118,DB06148,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21
90344,90353,DB00254,DB06148,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21
90353,90362,DB00343,DB06148,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21
90361,90370,DB00215,DB06148,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21
90365,90374,DB01149,DB06148,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21
90369,90378,DB00619,DB06148,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21
90372,90381,DB00285,DB06148,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21
90377,90386,DB00196,DB06148,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21
90384,90393,DB00582,DB06148,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21
90385,90394,DB01167,DB06148,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21
90387,90396,DB12332,DB06148,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21
90391,90400,DB04871,DB06148,5,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21
90393,90402,DB00502,DB06148,5,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21
90402,90411,DB06708,DB06148,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21
90403,90412,DB00270,DB06148,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21
90404,90413,DB00224,DB06148,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21
90406,90415,DB00976,DB06148,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21
90416,90425,DB06697,DB06148,5,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21
90423,90432,DB00363,DB06148,5,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21
90430,90439,DB09238,DB06148,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21
90431,90440,DB09120,DB06148,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21
90451,90460,DB09352,DB06148,39,validation,CC(N)CC1=CC=C(O)C=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21
90452,90461,DB01255,DB06148,39,validation,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21
90455,90464,DB00201,DB06148,5,validation,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21
90465,90474,DB01168,DB06016,25,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)C2=C(Cl)C(Cl)=CC=C2)CC1
90473,90482,DB00752,DB06016,5,validation,NC1CC1C1=CC=CC=C1,CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)C2=C(Cl)C(Cl)=CC=C2)CC1
90478,90487,DB00564,DB06016,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)C2=C(Cl)C(Cl)=CC=C2)CC1
90479,90488,DB00794,DB06016,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)C2=C(Cl)C(Cl)=CC=C2)CC1
90480,90489,DB01174,DB06016,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)C2=C(Cl)C(Cl)=CC=C2)CC1
90486,90495,DB09280,DB06016,6,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)C2=C(Cl)C(Cl)=CC=C2)CC1
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90492,90501,DB00254,DB06016,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)C2=C(Cl)C(Cl)=CC=C2)CC1
90497,90506,DB00661,DB06016,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)C2=C(Cl)C(Cl)=CC=C2)CC1
90499,90508,DB00208,DB06016,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)C2=C(Cl)C(Cl)=CC=C2)CC1
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90503,90512,DB00476,DB06016,5,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)C2=C(Cl)C(Cl)=CC=C2)CC1
90506,90515,DB00726,DB06016,25,validation,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12,CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)C2=C(Cl)C(Cl)=CC=C2)CC1
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90673,90682,DB00470,DB00752,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,NC1CC1C1=CC=CC=C1
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90777,90786,DB00564,DB01367,25,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,C#CCN[C@@H]1CCC2=CC=CC=C12
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90783,90792,DB01351,DB01367,66,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,C#CCN[C@@H]1CCC2=CC=CC=C12
90786,90795,DB01355,DB01367,66,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,C#CCN[C@@H]1CCC2=CC=CC=C12
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90793,90802,DB00321,DB01367,25,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,C#CCN[C@@H]1CCC2=CC=CC=C12
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90814,90823,DB00193,DB01367,71,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,C#CCN[C@@H]1CCC2=CC=CC=C12
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90868,90877,DB00714,DB01367,25,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,C#CCN[C@@H]1CCC2=CC=CC=C12
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90958,90967,DB00373,DB01366,36,validation,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1,CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
90963,90972,DB00320,DB01366,61,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
90964,90973,DB00470,DB01366,80,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
90965,90974,DB00486,DB01366,80,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
90967,90976,DB00353,DB01366,61,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
90968,90977,DB00248,DB01366,61,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
90971,90980,DB00871,DB01366,25,validation,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1,CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
90973,90982,DB00865,DB01366,25,validation,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1,CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
90979,90988,DB00388,DB01366,25,validation,CNC[C@H](O)C1=CC(O)=CC=C1,CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
90980,90989,DB01288,DB01366,25,validation,CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1,CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
90984,90993,DB09042,DB01366,61,validation,CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O,CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
90987,90996,DB00397,DB01366,25,validation,C[C@@H](N)[C@@H](O)C1=CC=CC=C1,CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
90991,91000,DB01364,DB01366,25,validation,CN[C@@H](C)[C@H](O)C1=CC=CC=C1,CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
91019,91028,DB00176,DB13025,25,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O
91021,91030,DB00715,DB13025,25,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O
91023,91032,DB01104,DB13025,25,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O
91024,91033,DB00193,DB13025,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O
91034,91043,DB00502,DB13025,25,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O
91050,91059,DB00611,DB13025,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O
91053,91062,DB00557,DB13025,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O
91062,91071,DB01466,DB13025,25,validation,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O
91064,91073,DB00486,DB13025,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O
91067,91076,DB09085,DB13025,25,validation,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O
91087,91096,DB01551,DB13025,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O
91088,91097,DB00318,DB13025,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O
91092,91101,DB00371,DB13025,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O
91099,91108,DB04842,DB13025,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O
91102,91111,DB00237,DB13025,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O
91105,91114,DB00721,DB13025,25,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O
91109,91118,DB00750,DB13025,25,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O
91115,91124,DB00652,DB13025,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O
91116,91125,DB01178,DB13025,25,validation,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O
91131,91140,DB01192,DB13025,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O
91134,91143,DB00490,DB13025,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O
91136,91145,DB00904,DB13025,25,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O
91137,91146,DB00996,DB13025,25,validation,NCC1(CC(O)=O)CCCCC1,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O
91144,91153,DB00818,DB13025,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O
91145,91154,DB01356,DB13025,21,validation,[Li+],CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O
91155,91164,DB01588,DB13025,25,validation,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O
91157,91166,DB00281,DB13025,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O
91167,91176,DB00497,DB13025,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O
91178,91187,DB09009,DB13025,25,validation,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O
91181,91190,DB01159,DB13025,25,validation,FC(F)(F)C(Cl)Br,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O
91203,91212,DB01247,DB00933,25,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91208,91217,DB00752,DB00933,5,validation,NC1CC1C1=CC=CC=C1,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91215,91224,DB06723,DB00933,0,validation,[OH-].[OH-].[OH-].[Al+3],CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91217,91226,DB09281,DB00933,0,validation,[Mg++].[Mg++].[O-][Si](=O)O[Si]([O-])([O-])O[Si]([O-])=O,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91231,91240,DB01118,DB00933,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91232,91241,DB00924,DB00933,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91242,91251,DB01017,DB00933,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91249,91258,DB00458,DB00933,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91250,91259,DB00715,DB00933,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91253,91262,DB01104,DB00933,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91273,91282,DB00289,DB00933,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91279,91288,DB01156,DB00933,5,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91281,91290,DB00283,DB00933,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91283,91292,DB09039,DB00933,5,validation,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91284,91293,DB00349,DB00933,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91285,91294,DB00622,DB00933,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91286,91295,DB05812,DB00933,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91287,91296,DB00363,DB00933,5,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91290,91299,DB00420,DB00933,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91291,91300,DB00320,DB00933,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91292,91301,DB08893,DB00933,5,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91294,91303,DB09238,DB00933,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91298,91307,DB00366,DB00933,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91310,91319,DB01189,DB00933,25,validation,FC(F)OC(F)C(F)(F)F,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91325,91334,DB00527,DB00933,25,validation,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91328,91337,DB00313,DB00933,25,validation,CCCC(CCC)C(O)=O,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91332,91341,DB00850,DB00933,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91340,91349,DB00231,DB00933,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91342,91351,DB00750,DB00933,25,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91353,91362,DB01238,DB00933,25,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91355,91364,DB00623,DB00933,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91357,91366,DB01192,DB00933,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91359,91368,DB01198,DB00933,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91373,91382,DB00842,DB00933,25,validation,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91376,91385,DB01589,DB00933,25,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91377,91386,DB00281,DB00933,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91381,91390,DB00633,DB00933,25,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91382,91391,DB00647,DB00933,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91383,91392,DB00497,DB00933,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91385,91394,DB01081,DB00933,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91390,91399,DB00829,DB00933,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91401,91410,DB01611,DB00933,9,validation,CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91404,91413,DB01218,DB00933,9,validation,CCCCN(CCCC)CCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91410,91419,DB01103,DB00933,9,validation,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91413,91422,DB06201,DB00933,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91415,91424,DB00601,DB00933,25,validation,CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O
91428,91437,DB01037,DB00934,25,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91434,91443,DB01367,DB00934,25,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91436,91445,DB00752,DB00934,25,validation,NC1CC1C1=CC=CC=C1,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91438,91447,DB01626,DB00934,25,validation,CN(CC#C)CC1=CC=CC=C1,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91444,91453,DB00312,DB00934,25,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91445,91454,DB00238,DB00934,5,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91467,91476,DB00344,DB00934,25,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91476,91485,DB00230,DB00934,13,validation,CC(C)C[C@H](CN)CC(O)=O,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91483,91492,DB00333,DB00934,25,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91484,91493,DB01012,DB00934,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91490,91499,DB00951,DB00934,5,validation,NNC(=O)C1=CC=NC=C1,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91493,91502,DB00188,DB00934,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91495,91504,DB09065,DB00934,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91499,91508,DB00283,DB00934,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91501,91510,DB00622,DB00934,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91502,91511,DB00273,DB00934,25,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91514,91523,DB00366,DB00934,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91517,91526,DB08883,DB00934,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91537,91546,DB01466,DB00934,25,validation,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91555,91564,DB01558,DB00934,25,validation,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91591,91600,DB00750,DB00934,25,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91592,91601,DB00292,DB00934,25,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91594,91603,DB00899,DB00934,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91595,91604,DB00652,DB00934,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91600,91609,DB01227,DB00934,25,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91601,91610,DB01221,DB00934,25,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91604,91613,DB01239,DB00934,25,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91606,91615,DB00623,DB00934,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91614,91623,DB00996,DB00934,25,validation,NCC1(CC(O)=O)CCCCC1,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91617,91626,DB00181,DB00934,25,validation,NCC(CC(O)=O)C1=CC=C(Cl)C=C1,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91626,91635,DB00645,DB00934,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91630,91639,DB08815,DB00934,25,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91633,91642,DB01623,DB00934,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91638,91647,DB00281,DB00934,5,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91640,91649,DB13025,DB00934,25,validation,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91652,91661,DB00497,DB00934,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91663,91672,DB00228,DB00934,25,validation,FC(F)OC(F)(F)C(F)Cl,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91665,91674,DB00854,DB00934,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91672,91681,DB09118,DB00934,5,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91673,91682,DB00696,DB00934,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91674,91683,DB00248,DB00934,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91676,91685,DB00379,DB00934,5,validation,CC(N)COC1=C(C)C=CC=C1C,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91683,91692,DB06201,DB00934,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91689,91698,DB00315,DB00934,25,validation,CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91694,91703,DB09330,DB00934,8,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91695,91704,DB01609,DB00934,9,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
91698,91707,DB00182,DB00938,25,validation,CC(N)CC1=CC=CC=C1,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1
91707,91716,DB09241,DB00938,25,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1
91709,91718,DB01626,DB00938,25,validation,CN(CC#C)CC1=CC=CC=C1,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1
91710,91719,DB00615,DB00938,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1
91711,91720,DB00252,DB00938,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1
91716,91725,DB01174,DB00938,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1
91718,91727,DB00238,DB00938,9,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1
91721,91730,DB00559,DB00938,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1
91723,91732,DB01601,DB00938,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1
91724,91733,DB01601,DB00938,9,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1
91727,91736,DB00421,DB00938,41,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1
91729,91738,DB01162,DB00938,41,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1
91734,91743,DB01136,DB00938,41,validation,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1
91754,91763,DB00227,DB00938,9,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1
91773,91782,DB08808,DB00938,36,validation,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1
91778,91787,DB00373,DB00938,36,validation,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1
91781,91790,DB00195,DB00938,36,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1
91786,91795,DB00196,DB00938,9,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1
91793,91802,DB00582,DB00938,9,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1
91824,91833,DB00199,DB00938,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1
91826,91835,DB00283,DB00938,9,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1
91847,91856,DB02703,DB00938,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1
91853,91862,DB01168,DB01001,25,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1
91870,91879,DB01162,DB01001,41,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1,CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1
91876,91885,DB00924,DB01001,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1
91878,91887,DB09167,DB01001,25,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1
91882,91891,DB00726,DB01001,25,validation,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12,CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1
91899,91908,DB08807,DB01001,36,validation,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1,CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1
91901,91910,DB04846,DB01001,36,validation,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O,CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1
91902,91911,DB04861,DB01001,36,validation,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2,CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1
91904,91913,DB00187,DB01001,36,validation,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1
91907,91916,DB01359,DB01001,36,validation,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1,CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1
91908,91917,DB00195,DB01001,36,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1
91910,91919,DB00289,DB01001,80,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1
91911,91920,DB00320,DB01001,61,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1
91915,91924,DB01200,DB01001,61,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1
91922,91931,DB06698,DB01001,12,validation,CNCCC1=CC=CC=N1,CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1
91927,91936,DB00752,DB01247,25,validation,NC1CC1C1=CC=CC=C1,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1
91930,91939,DB00794,DB01247,66,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1
91933,91942,DB00849,DB01247,66,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1
91950,91959,DB00344,DB01247,25,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1
91955,91964,DB01151,DB01247,25,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1
91960,91969,DB01149,DB01247,25,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1
91964,91973,DB00285,DB01247,25,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1
91965,91974,DB00188,DB01247,25,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1
91974,91983,DB01189,DB01247,25,validation,FC(F)OC(F)C(F)(F)F,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1
91986,91995,DB00494,DB01247,25,validation,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1
91987,91996,DB00904,DB01247,78,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1
91993,92002,DB00323,DB01247,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1
92005,92014,DB00889,DB01247,78,validation,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1
92012,92021,DB01143,DB01247,25,validation,NCCCNCCSP(O)(O)=O,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1
92013,92022,DB09279,DB01247,25,validation,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1
92017,92026,DB00150,DB01247,78,validation,N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1
92020,92029,DB09042,DB01247,78,validation,CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1
92021,92030,DB00918,DB01247,25,validation,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1
92022,92031,DB00315,DB01247,25,validation,CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1
92030,92039,DB00496,DB01242,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92035,92044,DB00780,DB01242,25,validation,NNCCC1=CC=CC=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92048,92057,DB01174,DB01242,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92050,92059,DB00238,DB01242,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92054,92063,DB01351,DB01242,6,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92056,92065,DB00559,DB01242,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92061,92070,DB01437,DB01242,25,validation,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92065,92074,DB01583,DB01242,49,validation,[Na+].[Na+].N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C([O-])=O.N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C([O-])=O,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92069,92078,DB00924,DB01242,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92070,92079,DB00278,DB01242,9,validation,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92076,92085,DB01236,DB01242,25,validation,FCOC(C(F)(F)F)C(F)(F)F,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92088,92097,DB00476,DB01242,78,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92089,92098,DB00472,DB01242,25,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92095,92104,DB00006,DB01242,9,validation,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92100,92109,DB00458,DB01242,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92108,92117,DB00619,DB01242,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92111,92120,DB01261,DB01242,9,validation,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92121,92130,DB00484,DB01242,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92132,92141,DB01026,DB01242,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92133,92142,DB01211,DB01242,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92139,92148,DB00289,DB01242,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92140,92149,DB01264,DB01242,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92146,92155,DB06603,DB01242,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92155,92164,DB00349,DB01242,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92156,92165,DB00736,DB01242,5,validation,COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92157,92166,DB00273,DB01242,25,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92159,92168,DB08899,DB01242,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92176,92185,DB06204,DB01242,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92177,92186,DB09068,DB01242,25,validation,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92185,92194,DB00660,DB01242,25,validation,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92201,92210,DB09085,DB01242,25,validation,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92203,92212,DB00402,DB01242,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92207,92216,DB00831,DB01242,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92208,92217,DB08987,DB01242,25,validation,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92210,92219,DB00405,DB01242,25,validation,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92220,92229,DB00527,DB01242,25,validation,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92224,92233,DB00371,DB01242,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92225,92234,DB00341,DB01242,25,validation,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92234,92243,DB01353,DB01242,25,validation,CCCCC1(CC)C(=O)NC(=O)NC1=O,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92243,92252,DB00899,DB01242,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92244,92253,DB00652,DB01242,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92247,92256,DB01065,DB01242,25,validation,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92249,92258,DB01227,DB01242,25,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92254,92263,DB00628,DB01242,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92260,92269,DB01202,DB01242,25,validation,CC[C@H](N1CCCC1=O)C(N)=O,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92262,92271,DB00189,DB01242,25,validation,[H]C(Cl)=CC(O)(CC)C#C,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92263,92272,DB00186,DB01242,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92264,92273,DB00181,DB01242,25,validation,NCC(CC(O)=O)C1=CC=C(Cl)C=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92266,92275,DB00298,DB01242,25,validation,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92271,92280,DB00645,DB01242,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92288,92297,DB00844,DB01242,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92289,92298,DB01618,DB01242,25,validation,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92300,92309,DB00427,DB01242,25,validation,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92305,92314,DB00949,DB01242,25,validation,NC(=O)OCC(COC(N)=O)C1=CC=CC=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92310,92319,DB01080,DB01242,25,validation,NC(CCC(O)=O)C=C,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92322,92331,DB09232,DB01242,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92324,92333,DB01282,DB01242,25,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92327,92336,DB00631,DB01242,25,validation,[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92339,92348,DB09073,DB01242,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92347,92356,DB00277,DB01242,5,validation,CN1C2=C(NC=N2)C(=O)N(C)C1=O,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92350,92359,DB01597,DB01242,9,validation,N[C@@H](CSCCCC\C=C(/NC(=O)[C@H]1CC1(C)C)C(=O)O)C(=O)O,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92352,92361,DB11586,DB01242,9,validation,[H][C@@](N=C(O)OC(C)(C)C)(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=NC=C(OC)C2=C1C=C(Cl)C=C2)C(C)(C)C,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92356,92365,DB06201,DB01242,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92367,92376,DB00998,DB01242,25,validation,CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
92386,92395,DB00752,DB00433,5,validation,NC1CC1C1=CC=CC=C1,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92398,92407,DB08938,DB00433,0,validation,[OH-].[Mg++].[Al+3].[O-]S([O-])(=O)=O,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92404,92413,DB00794,DB00433,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92415,92424,DB01118,DB00433,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92416,92425,DB00254,DB00433,9,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92417,92426,DB01254,DB00433,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92423,92432,DB00343,DB00433,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92426,92435,DB00608,DB00433,9,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92441,92450,DB00619,DB00433,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92444,92453,DB06700,DB00433,25,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92458,92467,DB01012,DB00433,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92459,92468,DB00582,DB00433,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92460,92469,DB01167,DB00433,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92469,92478,DB00246,DB00433,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92473,92482,DB00951,DB00433,5,validation,NNC(=O)C1=CC=NC=C1,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92478,92487,DB00270,DB00433,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92483,92492,DB09054,DB00433,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92484,92493,DB01072,DB00433,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92486,92495,DB01156,DB00433,5,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92487,92496,DB00199,DB00433,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92489,92498,DB00091,DB00433,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92493,92502,DB00349,DB00433,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92499,92508,DB00363,DB00433,5,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92523,92532,DB00295,DB00433,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92526,92535,DB00371,DB00433,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92533,92542,DB00907,DB00433,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92536,92545,DB09118,DB00433,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92545,92554,DB00714,DB00433,12,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92552,92561,DB09274,DB00433,9,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@@H](OC(=O)CCC(O)=O)[C@@H]2C)O4,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92556,92565,DB01103,DB00433,9,validation,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92564,92573,DB00216,DB00433,25,validation,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92568,92577,DB00514,DB00433,25,validation,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92572,92581,DB08820,DB00433,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92573,92582,DB02703,DB00433,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92577,92586,DB09330,DB00433,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92581,92590,DB00182,DB00841,25,validation,CC(N)CC1=CC=CC=C1,CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1
92585,92594,DB00780,DB00841,25,validation,NNCCC1=CC=CC=C1,CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1
92587,92596,DB01367,DB00841,25,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1
92588,92597,DB00614,DB00841,25,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1
92591,92600,DB09245,DB00841,25,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1
92593,92602,DB00590,DB00841,41,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1,CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1
92599,92608,DB00346,DB00841,41,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1
92604,92613,DB09167,DB00841,25,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1
92616,92625,DB00458,DB00841,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1
92620,92629,DB00866,DB00841,36,validation,CC(C)NCC(O)COC1=CC=CC=C1CC=C,CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1
92639,92648,DB00486,DB00841,80,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1
92645,92654,DB01200,DB00841,61,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1
92656,92665,DB09042,DB00841,61,validation,CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O,CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1
92661,92670,DB00723,DB00841,25,validation,COC1=CC(C(O)C(C)N)=C(OC)C=C1,CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1
92662,92671,DB00258,DB00841,12,validation,[Ca++].CC([O-])=O.CC([O-])=O,CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1
92666,92675,DB11348,DB00841,12,validation,[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O,CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1
92672,92681,DB01036,DB01624,75,validation,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92676,92685,DB01367,DB01624,25,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92681,92690,DB00252,DB01624,8,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92682,92691,DB01045,DB01624,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92684,92693,DB00564,DB01624,8,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92691,92700,DB01351,DB01624,25,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92693,92702,DB00474,DB01624,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92694,92703,DB09280,DB01624,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92706,92715,DB00321,DB01624,75,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92708,92717,DB00261,DB01624,31,validation,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92719,92728,DB00608,DB01624,5,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92720,92729,DB01015,DB01624,75,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92722,92731,DB00726,DB01624,75,validation,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92736,92745,DB01149,DB01624,9,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92741,92750,DB01104,DB01624,75,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92742,92751,DB00193,DB01624,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92746,92755,DB08918,DB01624,25,validation,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92747,92756,DB06700,DB01624,25,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92752,92761,DB00489,DB01624,31,validation,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92753,92762,DB00264,DB01624,5,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92760,92769,DB00862,DB01624,75,validation,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92764,92773,DB00333,DB01624,5,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92777,92786,DB04871,DB01624,5,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92778,92787,DB01211,DB01624,9,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92779,92788,DB00502,DB01624,5,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92780,92789,DB00246,DB01624,9,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92788,92797,DB06708,DB01624,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92793,92802,DB04953,DB01624,75,validation,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92798,92807,DB00872,DB01624,9,validation,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92812,92821,DB00363,DB01624,5,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92821,92830,DB01075,DB01624,75,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92835,92844,DB01595,DB01624,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92837,92846,DB01189,DB01624,75,validation,FC(F)OC(F)C(F)(F)F,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92838,92847,DB09072,DB01624,53,validation,[Na+].OCCCC([O-])=O,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92841,92850,DB00402,DB01624,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92845,92854,DB00408,DB01624,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92849,92858,DB01551,DB01624,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92851,92860,DB00327,DB01624,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92854,92863,DB00850,DB01624,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92855,92864,DB00433,DB01624,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92856,92865,DB00206,DB01624,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92868,92877,DB00753,DB01624,75,validation,FC(F)OC(Cl)C(F)(F)F,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92870,92879,DB01221,DB01624,25,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92875,92884,DB01192,DB01624,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92876,92885,DB01198,DB01624,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92878,92887,DB00907,DB01624,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92881,92890,DB00818,DB01624,75,validation,CC(C)C1=CC=CC(C(C)C)=C1O,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92884,92893,DB00842,DB01624,25,validation,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92890,92899,DB00497,DB01624,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92900,92909,DB00358,DB01624,75,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92901,92910,DB00674,DB01624,75,validation,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92903,92912,DB01233,DB01624,25,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92906,92915,DB00248,DB01624,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92915,92924,DB00743,DB01624,75,validation,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92920,92929,DB08912,DB01624,75,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92930,92939,DB00710,DB01624,75,validation,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92935,92944,DB08903,DB01624,75,validation,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92939,92948,DB08864,DB01624,75,validation,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92943,92952,DB00757,DB01624,75,validation,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92949,92958,DB09063,DB01624,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92951,92960,DB01035,DB01624,31,validation,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92953,92962,DB01184,DB01624,31,validation,ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92960,92969,DB00601,DB01624,25,validation,CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92966,92975,DB00998,DB01624,25,validation,CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
92969,92978,DB01168,DB01621,25,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
92972,92981,DB01037,DB01621,25,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
92981,92990,DB00252,DB01621,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
92988,92997,DB00312,DB01621,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
92991,93000,DB00673,DB01621,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
92992,93001,DB00849,DB01621,25,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
92993,93002,DB01351,DB01621,25,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93004,93013,DB01118,DB01621,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93005,93014,DB00924,DB01621,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93007,93016,DB01254,DB01621,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93009,93018,DB00321,DB01621,25,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93012,93021,DB00661,DB01621,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93015,93024,DB00208,DB01621,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93018,93027,DB00754,DB01621,25,validation,CCN1C(=O)NC(C1=O)C1=CC=CC=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93021,93030,DB00476,DB01621,5,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93022,93031,DB00472,DB01621,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93034,93043,DB00215,DB01621,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93038,93047,DB00715,DB01621,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93048,93057,DB06700,DB01621,25,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93051,93060,DB01580,DB01621,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93056,93065,DB00484,DB01621,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93060,93069,DB00220,DB01621,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93067,93076,DB12332,DB01621,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93068,93077,DB00257,DB01621,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93069,93078,DB00243,DB01621,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93070,93079,DB01026,DB01621,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93071,93080,DB04871,DB01621,5,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93079,93088,DB06595,DB01621,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93081,93090,DB00289,DB01621,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93085,93094,DB00270,DB01621,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93086,93095,DB00224,DB01621,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93095,93104,DB00199,DB01621,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93102,93111,DB00736,DB01621,5,validation,COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93115,93124,DB00420,DB01621,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93118,93127,DB00338,DB01621,5,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93130,93139,DB06204,DB01621,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93133,93142,DB01563,DB01621,25,validation,OC(O)C(Cl)(Cl)Cl,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93134,93143,DB01440,DB01621,25,validation,OCCCC([O-])=O,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93135,93144,DB12532,DB01621,25,validation,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93138,93147,DB00611,DB01621,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93141,93150,DB00470,DB01621,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93148,93157,DB01595,DB01621,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93152,93161,DB01466,DB01621,25,validation,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93154,93163,DB09072,DB01621,53,validation,[Na+].OCCCC([O-])=O,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93158,93167,DB09085,DB01621,25,validation,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93163,93172,DB01219,DB01621,25,validation,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93169,93178,DB01114,DB01621,25,validation,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93173,93182,DB00408,DB01621,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93178,93187,DB00593,DB01621,25,validation,CCC1(C)CC(=O)NC1=O,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93183,93192,DB01551,DB01621,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93192,93201,DB00341,DB01621,25,validation,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93195,93204,DB00835,DB01621,25,validation,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93197,93206,DB06594,DB01621,25,validation,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93203,93212,DB01215,DB01621,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93204,93213,DB00237,DB01621,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93209,93218,DB01161,DB01621,25,validation,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93211,93220,DB09224,DB01621,25,validation,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93212,93221,DB00750,DB01621,25,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93213,93222,DB01224,DB01621,25,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93215,93224,DB00292,DB01621,25,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93222,93231,DB01100,DB01621,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93234,93243,DB01192,DB01621,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93236,93245,DB01198,DB01621,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93237,93246,DB00494,DB01621,25,validation,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93243,93252,DB00996,DB01621,25,validation,NCC1(CC(O)=O)CCCCC1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93250,93259,DB00296,DB01621,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93254,93263,DB00813,DB01621,25,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93258,93267,DB00842,DB01621,25,validation,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93259,93268,DB00575,DB01621,25,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93262,93271,DB00395,DB01621,25,validation,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93263,93272,DB01623,DB01621,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93279,93288,DB01002,DB01621,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93280,93289,DB00323,DB01621,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93287,93296,DB00356,DB01621,25,validation,ClC1=CC2=C(OC(=O)N2)C=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93289,93298,DB00771,DB01621,25,validation,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93291,93300,DB00427,DB01621,25,validation,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93295,93304,DB00228,DB01621,25,validation,FC(F)OC(F)(F)C(F)Cl,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93299,93308,DB00980,DB01621,25,validation,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93311,93320,DB00248,DB01621,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93325,93334,DB06201,DB01621,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93328,93337,DB00216,DB01621,25,validation,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93333,93342,DB00998,DB01621,25,validation,CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1
93343,93352,DB01037,DB01623,25,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1
93353,93362,DB01351,DB01623,25,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1
93355,93364,DB00474,DB01623,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1
93363,93372,DB00176,DB01623,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1
93370,93379,DB06700,DB01623,25,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1
93373,93382,DB00834,DB01623,75,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1
93379,93388,DB00188,DB01623,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1
93382,93391,DB09120,DB01623,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1
93385,93394,DB00366,DB01623,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1
93390,93399,DB00470,DB01623,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1
93397,93406,DB09072,DB01623,53,validation,[Na+].OCCCC([O-])=O,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1
93398,93407,DB00486,DB01623,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1
93401,93410,DB00831,DB01623,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1
93408,93417,DB00318,DB01623,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1
93411,93420,DB01235,DB01623,12,validation,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1
93419,93428,DB00231,DB01623,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1
93421,93430,DB00652,DB01623,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1
93422,93431,DB00753,DB01623,25,validation,FC(F)OC(Cl)C(F)(F)F,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1
93423,93432,DB04844,DB01623,25,validation,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1
93424,93433,DB01221,DB01623,25,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1
93426,93435,DB00623,DB01623,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1
93443,93452,DB00475,DB01623,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1
93451,93460,DB00248,DB01623,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1
93455,93464,DB08881,DB01623,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1
93479,93488,DB01037,DB04896,25,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93486,93495,DB00614,DB04896,78,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93502,93511,DB00599,DB04896,25,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93505,93514,DB00924,DB04896,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93506,93515,DB00972,DB04896,25,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93511,93520,DB00754,DB04896,25,validation,CCN1C(=O)NC(C1=O)C1=CC=CC=C1,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93514,93523,DB00472,DB04896,25,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93517,93526,DB00543,DB04896,25,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93519,93528,DB01142,DB04896,25,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93535,93544,DB00921,DB04896,78,validation,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93536,93545,DB00283,DB04896,25,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93537,93546,DB00349,DB04896,25,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93543,93552,DB00656,DB04896,25,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93546,93555,DB08883,DB04896,25,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93547,93556,DB01563,DB04896,25,validation,OC(O)C(Cl)(Cl)Cl,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93561,93570,DB00653,DB04896,25,validation,[Mg++].[O-]S([O-])(=O)=O,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93562,93571,DB01189,DB04896,25,validation,FC(F)OC(F)C(F)(F)F,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93564,93573,DB01068,DB04896,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93577,93586,DB00831,DB04896,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93579,93588,DB08987,DB04896,25,validation,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93585,93594,DB01558,DB04896,25,validation,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93592,93601,DB00527,DB04896,25,validation,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93611,93620,DB00708,DB04896,78,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93613,93622,DB00237,DB04896,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93627,93636,DB00753,DB04896,25,validation,FC(F)OC(Cl)C(F)(F)F,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93630,93639,DB01221,DB04896,25,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93636,93645,DB01192,DB04896,78,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93637,93646,DB01198,DB04896,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93644,93653,DB00996,DB04896,25,validation,NCC1(CC(O)=O)CCCCC1,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93645,93654,DB00189,DB04896,25,validation,[H]C(Cl)=CC(O)(CC)C#C,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93648,93657,DB00985,DB04896,25,validation,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93663,93672,DB00395,DB04896,25,validation,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93672,93681,DB00844,DB04896,78,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93687,93696,DB00427,DB04896,25,validation,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93700,93709,DB00829,DB04896,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93702,93711,DB01159,DB04896,25,validation,FC(F)(F)C(Cl)Br,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93705,93714,DB01403,DB04896,25,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93707,93716,DB00696,DB04896,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93713,93722,DB00956,DB04896,78,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93714,93723,DB08881,DB04896,31,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93715,93724,DB06684,DB04896,25,validation,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93723,93732,DB00216,DB04896,25,validation,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93730,93739,DB11699,DB04896,78,validation,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(=O)C1=CNC3=CC=CC=C13)N2C,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1
93739,93748,DB01154,DB01463,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CCNC1C2CCC(C2)C1C1=CC=CC=C1
93746,93755,DB00474,DB01463,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CCNC1C2CCC(C2)C1C1=CC=CC=C1
93748,93757,DB00599,DB01463,25,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CCNC1C2CCC(C2)C1C1=CC=CC=C1
93750,93759,DB00924,DB01463,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CCNC1C2CCC(C2)C1C1=CC=CC=C1
93766,93775,DB00285,DB01463,25,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CCNC1C2CCC(C2)C1C1=CC=CC=C1
93780,93789,DB08883,DB01463,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CCNC1C2CCC(C2)C1C1=CC=CC=C1
93785,93794,DB00557,DB01463,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCNC1C2CCC(C2)C1C1=CC=CC=C1
93792,93801,DB09072,DB01463,53,validation,[Na+].OCCCC([O-])=O,CCNC1C2CCC(C2)C1C1=CC=CC=C1
93797,93806,DB00402,DB01463,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CCNC1C2CCC(C2)C1C1=CC=CC=C1
93802,93811,DB00404,DB01463,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,CCNC1C2CCC(C2)C1C1=CC=CC=C1
93810,93819,DB00802,DB01463,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,CCNC1C2CCC(C2)C1C1=CC=CC=C1
93816,93825,DB00371,DB01463,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,CCNC1C2CCC(C2)C1C1=CC=CC=C1
93831,93840,DB01267,DB01463,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,CCNC1C2CCC(C2)C1C1=CC=CC=C1
93832,93841,DB00292,DB01463,25,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CCNC1C2CCC(C2)C1C1=CC=CC=C1
93835,93844,DB01178,DB01463,25,validation,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O,CCNC1C2CCC(C2)C1C1=CC=CC=C1
93842,93851,DB01221,DB01463,25,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,CCNC1C2CCC(C2)C1C1=CC=CC=C1
93857,93866,DB00298,DB01463,25,validation,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1,CCNC1C2CCC(C2)C1C1=CC=CC=C1
93861,93870,DB01356,DB01463,21,validation,[Li+],CCNC1C2CCC(C2)C1C1=CC=CC=C1
93868,93877,DB00281,DB01463,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CCNC1C2CCC(C2)C1C1=CC=CC=C1
93869,93878,DB01433,DB01463,25,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CCNC1C2CCC(C2)C1C1=CC=CC=C1
93879,93888,DB01081,DB01463,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CCNC1C2CCC(C2)C1C1=CC=CC=C1
93881,93890,DB00228,DB01463,25,validation,FC(F)OC(F)(F)C(F)Cl,CCNC1C2CCC(C2)C1C1=CC=CC=C1
93882,93891,DB00854,DB01463,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,CCNC1C2CCC(C2)C1C1=CC=CC=C1
93885,93894,DB01159,DB01463,25,validation,FC(F)(F)C(Cl)Br,CCNC1C2CCC(C2)C1C1=CC=CC=C1
93886,93895,DB01233,DB01463,25,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,CCNC1C2CCC(C2)C1C1=CC=CC=C1
93888,93897,DB00248,DB01463,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,CCNC1C2CCC(C2)C1C1=CC=CC=C1
93890,93899,DB01253,DB01463,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,CCNC1C2CCC(C2)C1C1=CC=CC=C1
93893,93902,DB00669,DB01463,25,validation,CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1,CCNC1C2CCC(C2)C1C1=CC=CC=C1
93897,93906,DB00216,DB01463,25,validation,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2,CCNC1C2CCC(C2)C1C1=CC=CC=C1
93898,93907,DB09042,DB01463,25,validation,CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O,CCNC1C2CCC(C2)C1C1=CC=CC=C1
93901,93910,DB00514,DB01463,25,validation,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C,CCNC1C2CCC(C2)C1C1=CC=CC=C1
93911,93920,DB00780,DB01274,25,validation,NNCCC1=CC=CC=C1,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
93912,93921,DB01171,DB01274,5,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
93914,93923,DB00614,DB01274,25,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
93916,93925,DB09241,DB01274,25,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
93927,93936,DB01201,DB01274,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
93934,93943,DB00706,DB01274,41,validation,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
93935,93944,DB01162,DB01274,41,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
93943,93952,DB01097,DB01274,5,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
93945,93954,DB00321,DB01274,25,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
93946,93955,DB00932,DB01274,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
93948,93957,DB09289,DB01274,25,validation,CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
93960,93969,DB00227,DB01274,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
93965,93974,DB00715,DB01274,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
93970,93979,DB01241,DB01274,5,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
93972,93981,DB00263,DB01274,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
93974,93983,DB06700,DB01274,80,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
93975,93984,DB04896,DB01274,80,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
93976,93985,DB00866,DB01274,36,validation,CC(C)NCC(O)COC1=CC=CC=C1CC=C,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
93977,93986,DB00335,DB01274,36,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
93978,93987,DB01193,DB01274,36,validation,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
93980,93989,DB00285,DB01274,80,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
93981,93990,DB01580,DB01274,36,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
93988,93997,DB00373,DB01274,36,validation,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
93989,93998,DB00521,DB01274,36,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
93996,94005,DB01012,DB01274,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
94000,94009,DB00243,DB01274,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
94002,94011,DB01026,DB01274,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
94008,94017,DB00289,DB01274,80,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
94011,94020,DB00224,DB01274,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
94012,94021,DB09065,DB01274,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
94014,94023,DB06414,DB01274,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
94020,94029,DB00349,DB01274,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
94023,94032,DB00273,DB01274,5,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
94030,94039,DB00338,DB01274,5,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
94039,94048,DB00313,DB01274,5,validation,CCCC(CCC)C(O)=O,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
94046,94055,DB01200,DB01274,61,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
94064,94073,DB00805,DB13139,25,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1
94066,94075,DB01037,DB13139,25,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1
94071,94080,DB01367,DB13139,25,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1
94081,94090,DB09289,DB13139,25,validation,CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O,CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1
94087,94096,DB01142,DB13139,25,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1
94088,94097,DB01151,DB13139,25,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1
94089,94098,DB01242,DB13139,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1
94091,94100,DB00866,DB13139,36,validation,CC(C)NCC(O)COC1=CC=CC=C1CC=C,CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1
94104,94113,DB00195,DB13139,36,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1
94109,94118,DB00248,DB13139,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1
94114,94123,DB00699,DB13139,25,validation,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC,CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1
94117,94126,DB06210,DB13139,9,validation,CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1,CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1
94126,94135,DB01367,DB01393,25,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
94127,94136,DB00614,DB01393,25,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
94129,94138,DB09241,DB01393,25,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
94137,94146,DB00564,DB01393,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
94140,94149,DB00312,DB01393,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
94142,94151,DB01201,DB01393,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
94143,94152,DB00673,DB01393,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
94144,94153,DB00559,DB01393,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
94149,94158,DB00254,DB01393,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
94155,94164,DB01149,DB01393,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
94156,94165,DB00619,DB01393,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
94165,94174,DB08865,DB01393,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
94166,94175,DB00648,DB01393,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
94167,94176,DB00582,DB01393,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
94172,94181,DB00243,DB01393,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
94178,94187,DB00289,DB01393,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
94191,94200,DB08899,DB01393,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
94192,94201,DB08873,DB01393,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
94196,94205,DB00320,DB01393,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
94207,94216,DB09048,DB01393,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
94208,94217,DB06717,DB01393,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
94209,94218,DB09330,DB01393,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
94216,94225,DB01171,DB04871,25,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94217,94226,DB01367,DB04871,25,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94218,94227,DB00908,DB04871,5,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94224,94233,DB00564,DB04871,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94226,94235,DB01174,DB04871,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94228,94237,DB00238,DB04871,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94229,94238,DB01201,DB04871,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94232,94241,DB09280,DB04871,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94237,94246,DB00924,DB04871,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94240,94249,DB01254,DB04871,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94243,94252,DB00661,DB04871,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94246,94255,DB00208,DB04871,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94250,94259,DB01175,DB04871,25,validation,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94256,94265,DB00344,DB04871,25,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94258,94267,DB00540,DB04871,25,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94263,94272,DB01151,DB04871,25,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94266,94275,DB00458,DB04871,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94280,94289,DB00333,DB04871,25,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94283,94292,DB08865,DB04871,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94292,94301,DB01211,DB04871,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94293,94302,DB00502,DB04871,5,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94307,94316,DB09065,DB04871,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94309,94318,DB06603,DB04871,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94312,94321,DB06636,DB04871,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94317,94326,DB09291,DB04871,5,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94319,94328,DB00283,DB04871,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94322,94331,DB00736,DB04871,5,validation,COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94324,94333,DB00273,DB04871,5,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94326,94335,DB08899,DB04871,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94327,94336,DB06413,DB04871,5,validation,NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94331,94340,DB00363,DB04871,5,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94333,94342,DB04868,DB04871,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94335,94344,DB00420,DB04871,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94337,94346,DB00169,DB04871,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94346,94355,DB00656,DB04871,25,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94350,94359,DB00907,DB04871,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94352,94361,DB01356,DB04871,25,validation,[Li+],C[C@H]1CNCCC2=CC=C(Cl)C=C12
94359,94368,DB08912,DB04871,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94365,94374,DB04572,DB04871,5,validation,S=P(N1CC1)(N1CC1)N1CC1,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94367,94376,DB00379,DB04871,5,validation,CC(N)COC1=C(C)C=CC=C1C,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94370,94379,DB00300,DB04871,5,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94378,94387,DB00918,DB04871,25,validation,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94382,94391,DB00952,DB04871,25,validation,CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1,C[C@H]1CNCCC2=CC=C(Cl)C=C12
94398,94407,DB01367,DB00409,25,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94399,94408,DB00908,DB00409,5,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94400,94409,DB00752,DB00409,5,validation,NC1CC1C1=CC=CC=C1,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94401,94410,DB00564,DB00409,25,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94402,94411,DB01174,DB00409,25,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94421,94430,DB01017,DB00409,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94423,94432,DB00176,DB00409,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94429,94438,DB01149,DB00409,25,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94431,94440,DB01104,DB00409,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94432,94441,DB00193,DB00409,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94439,94448,DB00195,DB00409,5,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94445,94454,DB00243,DB00409,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94449,94458,DB00246,DB00409,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94453,94462,DB00289,DB00409,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94461,94470,DB00283,DB00409,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94469,94478,DB00477,DB00409,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94472,94481,DB08893,DB00409,5,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94473,94482,DB00169,DB00409,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94480,94489,DB08883,DB00409,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94484,94493,DB00557,DB00409,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94490,94499,DB01189,DB00409,25,validation,FC(F)OC(F)C(F)(F)F,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94491,94500,DB09072,DB00409,53,validation,[Na+].OCCCC([O-])=O,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94492,94501,DB00486,DB00409,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94508,94517,DB00206,DB00409,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94523,94532,DB04844,DB00409,25,validation,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94527,94536,DB00623,DB00409,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94538,94547,DB00297,DB00409,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94548,94557,DB00962,DB00409,25,validation,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94550,94559,DB00454,DB00409,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94551,94560,DB00497,DB00409,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94555,94564,DB00228,DB00409,25,validation,FC(F)OC(F)(F)C(F)Cl,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94559,94568,DB09118,DB00409,5,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94564,94573,DB01253,DB00409,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
94581,94590,DB00780,DB00408,25,validation,NNCCC1=CC=CC=C1,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2
94587,94596,DB00476,DB00408,25,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2
94590,94599,DB00215,DB00408,25,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2
94612,94621,DB00653,DB00408,53,validation,[Mg++].[O-]S([O-])(=O)=O,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2
94614,94623,DB00486,DB00408,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2
94615,94624,DB00334,DB00408,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2
94619,94628,DB00318,DB00408,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2
94628,94637,DB01233,DB00408,25,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2
94629,94638,DB00696,DB00408,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2
94631,94640,DB01200,DB00408,12,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2
94633,94642,DB00714,DB00408,12,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2
94634,94643,DB08881,DB00408,31,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2
94639,94648,DB00601,DB00408,25,validation,CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2
94643,94652,DB00315,DB00408,25,validation,CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2
94646,94655,DB00952,DB00408,25,validation,CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2
94647,94656,DB01168,DB04339,25,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,N[C@@H](CSCC(O)=O)C(O)=O
94649,94658,DB00672,DB04339,25,validation,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1,N[C@@H](CSCC(O)=O)C(O)=O
94653,94662,DB01016,DB04339,25,validation,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1,N[C@@H](CSCC(O)=O)C(O)=O
94660,94669,DB01026,DB04339,25,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,N[C@@H](CSCC(O)=O)C(O)=O
94661,94670,DB00916,DB04339,25,validation,CC1=NC=C(N1CCO)[N+]([O-])=O,N[C@@H](CSCC(O)=O)C(O)=O
94664,94673,DB01037,DB06216,25,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94668,94677,DB00780,DB06216,25,validation,NNCCC1=CC=CC=C1,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94675,94684,DB01045,DB06216,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94676,94685,DB01320,DB06216,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94683,94692,DB00673,DB06216,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94692,94701,DB01118,DB06216,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94703,94712,DB02546,DB06216,75,validation,ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94712,94721,DB01015,DB06216,75,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94714,94723,DB00726,DB06216,75,validation,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94716,94725,DB00543,DB06216,75,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94719,94728,DB01142,DB06216,75,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94721,94730,DB00176,DB06216,9,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94723,94732,DB01155,DB06216,75,validation,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94732,94741,DB01104,DB06216,75,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94735,94744,DB00263,DB06216,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94737,94746,DB08918,DB06216,25,validation,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94759,94768,DB00243,DB06216,75,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94761,94770,DB01211,DB06216,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94769,94778,DB00188,DB06216,75,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94770,94779,DB00270,DB06216,75,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94775,94784,DB09054,DB06216,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94791,94800,DB01075,DB06216,75,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94792,94801,DB00503,DB06216,75,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94794,94803,DB00207,DB06216,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94795,94804,DB00656,DB06216,75,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94801,94810,DB00470,DB06216,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94802,94811,DB00557,DB06216,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94810,94819,DB00334,DB06216,75,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94814,94823,DB00404,DB06216,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94815,94824,DB00408,DB06216,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94819,94828,DB01551,DB06216,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94822,94831,DB00371,DB06216,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94826,94835,DB00897,DB06216,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94830,94839,DB00231,DB06216,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94831,94840,DB01224,DB06216,25,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94834,94843,DB00652,DB06216,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94840,94849,DB01238,DB06216,75,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94848,94857,DB00186,DB06216,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94852,94861,DB00842,DB06216,25,validation,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94861,94870,DB01081,DB06216,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94873,94882,DB00927,DB06216,75,validation,NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94879,94888,DB01165,DB06216,75,validation,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94886,94895,DB00218,DB06216,75,validation,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94891,94900,DB01169,DB06216,31,validation,O=[As]O[As]=O,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94894,94903,DB00871,DB06216,75,validation,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94898,94907,DB00710,DB06216,75,validation,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94901,94910,DB00556,DB06216,75,validation,FC(F)(F)C(F)(F)C(F)(F)F,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94905,94914,DB05039,DB06216,75,validation,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94914,94923,DB00604,DB06216,31,validation,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94915,94924,DB09063,DB06216,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94920,94929,DB05294,DB06216,31,validation,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94922,94931,DB09073,DB06216,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94923,94932,DB00379,DB06216,5,validation,CC(N)COC1=C(C)C=CC=C1C,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94929,94938,DB00669,DB06216,25,validation,CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94930,94939,DB06201,DB06216,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94932,94941,DB00601,DB06216,25,validation,CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94937,94946,DB00514,DB06216,25,validation,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94939,94948,DB00952,DB06216,25,validation,CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94940,94949,DB08820,DB06216,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1
94947,94956,DB01168,DB01403,25,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
94951,94960,DB00747,DB01403,53,validation,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
94966,94975,DB01390,DB01403,0,validation,[Na+].OC([O-])=O,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
94968,94977,DB00252,DB01403,53,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
94977,94986,DB00418,DB01403,53,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
94984,94993,DB00924,DB01403,53,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
94989,94998,DB00321,DB01403,53,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
94990,94999,DB01236,DB01403,53,validation,FCOC(C(F)(F)F)C(F)(F)F,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
94991,95000,DB00768,DB01403,53,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
94999,95008,DB00540,DB01403,53,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95000,95009,DB01142,DB01403,53,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95008,95017,DB00193,DB01403,53,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95011,95020,DB01580,DB01403,53,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95021,95030,DB00625,DB01403,53,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95022,95031,DB06595,DB01403,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95036,95045,DB00363,DB01403,53,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95038,95047,DB00420,DB01403,53,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95050,95059,DB01563,DB01403,53,validation,OC(O)C(Cl)(Cl)Cl,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95055,95064,DB09017,DB01403,53,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95056,95065,DB00611,DB01403,53,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95061,95070,DB06690,DB01403,53,validation,[O-][N+]#N,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95062,95071,DB06716,DB01403,53,validation,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95064,95073,DB00734,DB01403,53,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95066,95075,DB01041,DB01403,53,validation,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95075,95084,DB00892,DB01403,53,validation,CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95078,95087,DB09085,DB01403,53,validation,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95080,95089,DB00334,DB01403,53,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95084,95093,DB06153,DB01403,53,validation,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95086,95095,DB00831,DB01403,53,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95094,95103,DB00409,DB01403,53,validation,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95101,95110,DB00807,DB01403,53,validation,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95114,95123,DB01235,DB01403,53,validation,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95123,95132,DB06216,DB01403,53,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95128,95137,DB01215,DB01403,53,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95135,95144,DB01544,DB01403,53,validation,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95145,95154,DB01178,DB01403,53,validation,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95151,95160,DB01227,DB01403,53,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95159,95168,DB00679,DB01403,53,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95163,95172,DB01624,DB01403,53,validation,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95175,95184,DB00985,DB01403,53,validation,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95180,95189,DB00898,DB01403,53,validation,CCO,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95181,95190,DB08910,DB01403,53,validation,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95184,95193,DB00813,DB01403,53,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95189,95198,DB09225,DB01403,53,validation,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95190,95199,DB00645,DB01403,53,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95193,95202,DB09345,DB01403,53,validation,CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95197,95206,DB01623,DB01403,53,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95199,95208,DB01615,DB01403,53,validation,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95201,95210,DB01588,DB01403,53,validation,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95204,95213,DB00950,DB01403,53,validation,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95210,95219,DB00555,DB01403,53,validation,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95215,95224,DB11609,DB01403,53,validation,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95217,95226,DB00647,DB01403,53,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95221,95230,DB00356,DB01403,53,validation,ClC1=CC2=C(OC(=O)N2)C=C1,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95222,95231,DB01086,DB01403,53,validation,CCOC(=O)C1=CC=C(N)C=C1,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95234,95243,DB00980,DB01403,53,validation,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95235,95244,DB09009,DB01403,53,validation,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95245,95254,DB09118,DB01403,53,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95246,95255,DB00358,DB01403,9,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95257,95266,DB08881,DB01403,31,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95260,95269,DB01299,DB01403,9,validation,COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1OC,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95261,95270,DB00664,DB01403,9,validation,COC1=NC=CN=C1NS(=O)(=O)C1=CC=C(N)C=C1,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95265,95274,DB00669,DB01403,25,validation,CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95266,95275,DB06201,DB01403,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95268,95277,DB00601,DB01403,25,validation,CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1
95277,95286,DB01037,DB01408,25,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,CN(C)C(=O)OC1=CC(=CC(OC(=O)N(C)C)=C1)C(O)CNC(C)(C)C
95283,95292,DB00614,DB01408,25,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CN(C)C(=O)OC1=CC(=CC(OC(=O)N(C)C)=C1)C(O)CNC(C)(C)C
95285,95294,DB09241,DB01408,25,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,CN(C)C(=O)OC1=CC(=CC(OC(=O)N(C)C)=C1)C(O)CNC(C)(C)C
95291,95300,DB00321,DB01408,25,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CN(C)C(=O)OC1=CC(=CC(OC(=O)N(C)C)=C1)C(O)CNC(C)(C)C
95298,95307,DB01151,DB01408,25,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CN(C)C(=O)OC1=CC(=CC(OC(=O)N(C)C)=C1)C(O)CNC(C)(C)C
95301,95310,DB00866,DB01408,36,validation,CC(C)NCC(O)COC1=CC=CC=C1CC=C,CN(C)C(=O)OC1=CC(=CC(OC(=O)N(C)C)=C1)C(O)CNC(C)(C)C
95305,95314,DB01580,DB01408,36,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CN(C)C(=O)OC1=CC(=CC(OC(=O)N(C)C)=C1)C(O)CNC(C)(C)C
95306,95315,DB08807,DB01408,36,validation,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1,CN(C)C(=O)OC1=CC(=CC(OC(=O)N(C)C)=C1)C(O)CNC(C)(C)C
95314,95323,DB01359,DB01408,36,validation,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1,CN(C)C(=O)OC1=CC(=CC(OC(=O)N(C)C)=C1)C(O)CNC(C)(C)C
95315,95324,DB00195,DB01408,36,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,CN(C)C(=O)OC1=CC(=CC(OC(=O)N(C)C)=C1)C(O)CNC(C)(C)C
95316,95325,DB00289,DB01408,80,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CN(C)C(=O)OC1=CC(=CC(OC(=O)N(C)C)=C1)C(O)CNC(C)(C)C
95317,95326,DB06698,DB01408,12,validation,CNCCC1=CC=CC=N1,CN(C)C(=O)OC1=CC(=CC(OC(=O)N(C)C)=C1)C(O)CNC(C)(C)C
95320,95329,DB00182,DB00816,25,validation,CC(N)CC1=CC=CC=C1,CC(C)NCC(O)C1=CC(O)=CC(O)=C1
95322,95331,DB01247,DB00816,25,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CC(C)NCC(O)C1=CC(O)=CC(O)=C1
95324,95333,DB00780,DB00816,25,validation,NNCCC1=CC=CC=C1,CC(C)NCC(O)C1=CC(O)=CC(O)=C1
95327,95336,DB00614,DB00816,25,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CC(C)NCC(O)C1=CC(O)=CC(O)=C1
95336,95345,DB06207,DB00816,41,validation,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F,CC(C)NCC(O)C1=CC(O)=CC(O)=C1
95340,95349,DB01136,DB00816,41,validation,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2,CC(C)NCC(O)C1=CC(O)=CC(O)=C1
95343,95352,DB09167,DB00816,25,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CC(C)NCC(O)C1=CC(O)=CC(O)=C1
95345,95354,DB09289,DB00816,25,validation,CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O,CC(C)NCC(O)C1=CC(O)=CC(O)=C1
95347,95356,DB00726,DB00816,25,validation,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12,CC(C)NCC(O)C1=CC(O)=CC(O)=C1
95364,95373,DB08807,DB00816,36,validation,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1,CC(C)NCC(O)C1=CC(O)=CC(O)=C1
95368,95377,DB00612,DB00816,36,validation,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1,CC(C)NCC(O)C1=CC(O)=CC(O)=C1
95371,95380,DB00521,DB00816,36,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,CC(C)NCC(O)C1=CC(O)=CC(O)=C1
95375,95384,DB00320,DB00816,61,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CC(C)NCC(O)C1=CC(O)=CC(O)=C1
95392,95401,DB00723,DB00816,25,validation,COC1=CC(C(O)C(C)N)=C(OC)C=C1,CC(C)NCC(O)C1=CC(O)=CC(O)=C1
95399,95408,DB01247,DB05039,25,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
95401,95410,DB00780,DB05039,25,validation,NNCCC1=CC=CC=C1,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
95402,95411,DB01171,DB05039,25,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
95404,95413,DB00614,DB05039,25,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
95407,95416,DB09245,DB05039,25,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
95414,95423,DB00794,DB05039,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
95422,95431,DB01601,DB05039,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
95423,95432,DB00705,DB05039,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
95427,95436,DB00370,DB05039,25,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
95431,95440,DB00661,DB05039,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
95432,95441,DB09289,DB05039,25,validation,CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
95434,95443,DB00343,DB05039,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
95442,95451,DB01151,DB05039,25,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
95443,95452,DB01242,DB05039,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
95451,95460,DB00285,DB05039,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
95453,95462,DB08807,DB05039,36,validation,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
95476,95485,DB01026,DB05039,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
95492,95501,DB08873,DB05039,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
95499,95508,DB08881,DB05039,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
95501,95510,DB06290,DB05039,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
95504,95513,DB00651,DB05039,25,validation,CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
95508,95517,DB09048,DB05039,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
95513,95522,DB01168,DB09080,25,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95514,95523,DB00805,DB09080,25,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95520,95529,DB01171,DB09080,25,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95523,95532,DB00752,DB09080,25,validation,NC1CC1C1=CC=CC=C1,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95524,95533,DB09241,DB09080,25,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95525,95534,DB09245,DB09080,25,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95527,95536,DB00252,DB09080,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95529,95538,DB01320,DB09080,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95530,95539,DB00564,DB09080,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95533,95542,DB01201,DB09080,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95534,95543,DB00673,DB09080,6,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95535,95544,DB00418,DB09080,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95542,95551,DB06207,DB09080,41,validation,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95547,95556,DB00924,DB09080,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95556,95565,DB00208,DB09080,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95561,95570,DB00726,DB09080,25,validation,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95565,95574,DB01142,DB09080,25,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95571,95580,DB00458,DB09080,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95572,95581,DB00398,DB09080,5,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95574,95583,DB01241,DB09080,5,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95592,95601,DB00187,DB09080,36,validation,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95596,95605,DB00195,DB09080,36,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95608,95617,DB06414,DB09080,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95609,95618,DB00091,DB09080,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95610,95619,DB00622,DB09080,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95613,95622,DB00320,DB09080,61,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95617,95626,DB09198,DB09080,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95621,95630,DB00248,DB09080,61,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95622,95631,DB01200,DB09080,61,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95630,95639,DB01029,DB09080,5,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95631,95640,DB00678,DB09080,5,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95634,95643,DB00544,DB09080,5,validation,FC1=CNC(=O)NC1=O,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95636,95645,DB00322,DB09080,5,validation,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95639,95648,DB01685,DB09080,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95644,95653,DB06698,DB09080,12,validation,CNCCC1=CC=CC=N1,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1
95646,95655,DB01168,DB09082,25,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1
95651,95660,DB09244,DB09082,25,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1
95659,95668,DB01626,DB09082,25,validation,CN(CC#C)CC1=CC=CC=C1,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1
95660,95669,DB00615,DB09082,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1
95663,95672,DB01320,DB09082,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1
95665,95674,DB00794,DB09082,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1
95667,95676,DB00312,DB09082,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1
95671,95680,DB00559,DB09082,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1
95673,95682,DB01601,DB09082,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1
95678,95687,DB00370,DB09082,25,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1
95693,95702,DB00176,DB09082,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1
95699,95708,DB00866,DB09082,36,validation,CC(C)NCC(O)COC1=CC=CC=C1CC=C,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1
95700,95709,DB00335,DB09082,36,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1
95703,95712,DB00285,DB09082,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1
95715,95724,DB00834,DB09082,75,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1
95720,95729,DB00220,DB09082,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1
95722,95731,DB00582,DB09082,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1
95728,95737,DB01026,DB09082,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1
95732,95741,DB01264,DB09082,5,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1
95735,95744,DB00224,DB09082,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1
95752,95761,DB08881,DB09082,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1
95754,95763,DB09073,DB09082,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1
95755,95764,DB06290,DB09082,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1
95758,95767,DB09048,DB09082,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1
95760,95769,DB06698,DB09082,12,validation,CNCCC1=CC=CC=N1,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1
95764,95773,DB01037,DB01615,25,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95767,95776,DB01171,DB01615,25,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95771,95780,DB09275,DB01615,0,validation,[K+].[K+].[K+].[Bi+3].OC(=O)CC(O)(CC([O-])=O)C(O)=O.OC(=O)CC(O)(CC([O-])=O)C(O)=O,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95773,95782,DB01370,DB01615,0,validation,[Al],CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95778,95787,DB09281,DB01615,0,validation,[Mg++].[Mg++].[O-][Si](=O)O[Si]([O-])([O-])O[Si]([O-])=O,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95783,95792,DB00564,DB01615,25,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95784,95793,DB01174,DB01615,25,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95786,95795,DB00849,DB01615,25,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95801,95810,DB00468,DB01615,9,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95803,95812,DB00215,DB01615,25,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95805,95814,DB01149,DB01615,25,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95825,95834,DB01075,DB01615,25,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95826,95835,DB00656,DB01615,25,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95830,95839,DB01563,DB01615,25,validation,OC(O)C(Cl)(Cl)Cl,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95839,95848,DB01595,DB01615,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95841,95850,DB01189,DB01615,25,validation,FC(F)OC(F)C(F)(F)F,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95844,95853,DB09072,DB01615,53,validation,[Na+].OCCCC([O-])=O,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95848,95857,DB00334,DB01615,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95854,95863,DB00404,DB01615,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95857,95866,DB01558,DB01615,25,validation,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95905,95914,DB00490,DB01615,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95906,95915,DB00907,DB01615,25,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95912,95921,DB00297,DB01615,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95913,95922,DB00296,DB01615,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95917,95926,DB00645,DB01615,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95923,95932,DB01589,DB01615,25,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95924,95933,DB00281,DB01615,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95931,95940,DB00647,DB01615,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95933,95942,DB01614,DB01615,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95938,95947,DB00683,DB01615,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95941,95950,DB00690,DB01615,25,validation,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95951,95960,DB01087,DB01615,9,validation,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95954,95963,DB01218,DB01615,9,validation,CCCCN(CCCC)CCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95965,95974,DB00953,DB01615,25,validation,CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95970,95979,DB00315,DB01615,25,validation,CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C
95977,95986,DB01247,DB09000,25,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CC(CN(C)C)CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C#N
95978,95987,DB00780,DB09000,25,validation,NNCCC1=CC=CC=C1,CC(CN(C)C)CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C#N
95980,95989,DB01367,DB09000,25,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,CC(CN(C)C)CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C#N
95985,95994,DB00321,DB09000,25,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CC(CN(C)C)CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C#N
95986,95995,DB01175,DB09000,25,validation,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CC(CN(C)C)CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C#N
95993,96002,DB01142,DB09000,25,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,CC(CN(C)C)CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C#N
96016,96025,DB01356,DB09000,21,validation,[Li+],CC(CN(C)C)CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C#N
96017,96026,DB00813,DB09000,25,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,CC(CN(C)C)CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C#N
96021,96030,DB00248,DB09000,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,CC(CN(C)C)CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C#N
96026,96035,DB06684,DB09000,25,validation,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1,CC(CN(C)C)CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C#N
96038,96047,DB01168,DB00370,25,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96046,96055,DB09244,DB00370,25,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96056,96065,DB01154,DB00370,53,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96059,96068,DB00564,DB00370,53,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96063,96072,DB00238,DB00370,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96064,96073,DB01201,DB00370,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96070,96079,DB00474,DB00370,53,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96077,96086,DB00705,DB00370,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96079,96088,DB00279,DB00370,49,validation,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(O)=O,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96081,96090,DB01118,DB00370,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96087,96096,DB01254,DB00370,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96096,96105,DB00932,DB00370,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96097,96106,DB12598,DB00370,9,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96101,96110,DB08880,DB00370,8,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96103,96112,DB00482,DB00370,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96104,96113,DB00754,DB00370,53,validation,CCN1C(=O)NC(C1=O)C1=CC=CC=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96106,96115,DB00343,DB00370,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96115,96124,DB00006,DB00370,9,validation,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96116,96125,DB01142,DB00370,53,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96119,96128,DB00176,DB00370,25,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96127,96136,DB00501,DB00370,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96128,96137,DB00398,DB00370,5,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96134,96143,DB00263,DB00370,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96136,96145,DB04876,DB00370,9,validation,OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96149,96158,DB00333,DB00370,53,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96155,96164,DB01167,DB00370,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96156,96165,DB09074,DB00370,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96159,96168,DB00243,DB00370,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96160,96169,DB01026,DB00370,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96162,96171,DB00502,DB00370,53,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96168,96177,DB00289,DB00370,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96179,96188,DB06636,DB00370,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96184,96193,DB00283,DB00370,53,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96189,96198,DB05812,DB00370,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96190,96199,DB01129,DB00370,5,validation,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96193,96202,DB00363,DB00370,53,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96196,96205,DB00420,DB00370,53,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96201,96210,DB09120,DB00370,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96208,96217,DB06204,DB00370,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96213,96222,DB09128,DB00370,53,validation,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96216,96225,DB09017,DB00370,53,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96224,96233,DB00450,DB00370,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96228,96237,DB00653,DB00370,53,validation,[Mg++].[O-]S([O-])(=O)=O,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96230,96239,DB01463,DB00370,53,validation,CCNC1C2CCC(C2)C1C1=CC=CC=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
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96259,96268,DB08922,DB00370,53,validation,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96267,96276,DB00318,DB00370,53,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
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96282,96291,DB06594,DB00370,53,validation,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96306,96315,DB01106,DB00370,53,validation,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96308,96317,DB00753,DB00370,53,validation,FC(F)OC(Cl)C(F)(F)F,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96309,96318,DB01227,DB00370,53,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96314,96323,DB01239,DB00370,53,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96318,96327,DB00628,DB00370,53,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96323,96332,DB00490,DB00370,53,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96324,96333,DB00909,DB00370,53,validation,NS(=O)(=O)CC1=NOC2=CC=CC=C12,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96325,96334,DB00907,DB00370,53,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96328,96337,DB00996,DB00370,53,validation,NCC1(CC(O)=O)CCCCC1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96337,96346,DB00898,DB00370,53,validation,CCO,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96339,96348,DB00818,DB00370,53,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96342,96351,DB04946,DB00370,53,validation,COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96349,96358,DB08815,DB00370,53,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96354,96363,DB01615,DB00370,53,validation,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96359,96368,DB00950,DB00370,53,validation,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96365,96374,DB00555,DB00370,53,validation,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96374,96383,DB00475,DB00370,53,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96377,96386,DB00771,DB00370,53,validation,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96385,96394,DB06144,DB00370,53,validation,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96393,96402,DB00829,DB00370,53,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96395,96404,DB01159,DB00370,53,validation,FC(F)(F)C(Cl)Br,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96396,96405,DB09118,DB00370,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96406,96415,DB01023,DB00370,5,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96418,96427,DB00790,DB00370,9,validation,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96422,96431,DB08881,DB00370,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96424,96433,DB00544,DB00370,5,validation,FC1=CNC(=O)NC1=O,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96433,96442,DB01255,DB00370,39,validation,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96436,96445,DB05219,DB00370,5,validation,OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96437,96446,DB06290,DB00370,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96441,96450,DB00300,DB00370,5,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96442,96451,DB01348,DB00370,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96446,96455,DB01597,DB00370,9,validation,N[C@@H](CSCCCC\C=C(/NC(=O)[C@H]1CC1(C)C)C(=O)O)C(=O)O,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96457,96466,DB00216,DB00370,25,validation,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96461,96470,DB02703,DB00370,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96465,96474,DB11699,DB00370,78,validation,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(=O)C1=CNC3=CC=CC=C13)N2C,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96466,96475,DB04839,DB00370,8,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96468,96477,DB01609,DB00370,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
96470,96479,DB01037,DB09286,25,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96476,96485,DB01154,DB09286,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96479,96488,DB00312,DB09286,25,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96484,96493,DB01355,DB09286,25,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96485,96494,DB00599,DB09286,25,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96487,96496,DB01118,DB09286,25,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96488,96497,DB00924,DB09286,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96491,96500,DB01088,DB09286,25,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96492,96501,DB01175,DB09286,25,validation,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96493,96502,DB00472,DB09286,25,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96494,96503,DB01017,DB09286,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96497,96506,DB00215,DB09286,25,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96499,96508,DB01149,DB09286,25,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96503,96512,DB08918,DB09286,25,validation,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96504,96513,DB06700,DB09286,25,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96505,96514,DB04896,DB09286,25,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96509,96518,DB00484,DB09286,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96520,96529,DB01075,DB09286,25,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96526,96535,DB09068,DB09286,25,validation,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96527,96536,DB08883,DB09286,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96531,96540,DB00611,DB09286,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96537,96546,DB00450,DB09286,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96538,96547,DB01595,DB09286,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96539,96548,DB00653,DB09286,53,validation,[Mg++].[O-]S([O-])(=O)=O,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96542,96551,DB01466,DB09286,25,validation,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96547,96556,DB09085,DB09286,25,validation,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96548,96557,DB00334,DB09286,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96549,96558,DB00402,DB09286,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96554,96563,DB08987,DB09286,25,validation,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96562,96571,DB00807,DB09286,25,validation,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96567,96576,DB00318,DB09286,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96568,96577,DB00313,DB09286,25,validation,CCCC(CCC)C(O)=O,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96576,96585,DB00897,DB09286,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96595,96604,DB00875,DB09286,25,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96596,96605,DB01065,DB09286,25,validation,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96606,96615,DB00623,DB09286,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96617,96626,DB00186,DB09286,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96618,96627,DB00298,DB09286,25,validation,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96619,96628,DB00297,DB09286,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96624,96633,DB00813,DB09286,25,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96636,96645,DB00962,DB09286,25,validation,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96638,96647,DB01618,DB09286,25,validation,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96639,96648,DB00454,DB09286,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96645,96654,DB01614,DB09286,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96648,96657,DB09166,DB09286,25,validation,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96649,96658,DB01545,DB09286,25,validation,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96650,96659,DB01081,DB09286,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
96658,96667,DB01159,DB09286,25,validation,FC(F)(F)C(Cl)Br,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
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96844,96853,DB01264,DB01224,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12
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96852,96861,DB06603,DB01224,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12
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96888,96897,DB00381,DB01224,25,validation,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12
96897,96906,DB00611,DB01224,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12
96901,96910,DB00653,DB01224,53,validation,[Mg++].[O-]S([O-])(=O)=O,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12
96902,96911,DB01189,DB01224,75,validation,FC(F)OC(F)C(F)(F)F,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12
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96922,96931,DB00237,DB01224,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12
96923,96932,DB00231,DB01224,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12
96935,96944,DB01192,DB01224,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12
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96938,96947,DB00907,DB01224,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12
96940,96949,DB00186,DB01224,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12
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96951,96960,DB00497,DB01224,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12
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96970,96979,DB00248,DB01224,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12
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96981,96990,DB00218,DB01224,75,validation,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12
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97033,97042,DB00528,DB01224,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12
97035,97044,DB04948,DB01224,25,validation,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12
97037,97046,DB00968,DB01224,25,validation,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12
97048,97057,DB09112,DB01224,25,validation,ON=O,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12
97061,97070,DB09477,DB01224,25,validation,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12
97069,97078,DB01197,DB01224,25,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12
97074,97083,DB00692,DB01224,25,validation,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12
97083,97092,DB11730,DB01224,9,validation,CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(C=N3)N3CCNCC3)N=C2N1C1CCCC1,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12
97088,97097,DB00669,DB01224,25,validation,CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12
97095,97104,DB00315,DB01224,25,validation,CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12
97104,97113,DB09330,DB01224,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12
97109,97118,DB01247,DB00450,25,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12
97110,97119,DB01036,DB00450,75,validation,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12
97141,97150,DB01268,DB00450,75,validation,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12
97147,97156,DB00243,DB00450,75,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12
97154,97163,DB00199,DB00450,75,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12
97156,97165,DB00320,DB00450,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12
97159,97168,DB00207,DB00450,75,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12
97169,97178,DB09080,DB00450,75,validation,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12
97198,97207,DB06201,DB00450,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12
97199,97208,DB00953,DB00450,25,validation,CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12
97200,97209,DB00601,DB00450,25,validation,CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12
97206,97215,DB00514,DB00450,25,validation,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12
97208,97217,DB00952,DB00450,25,validation,CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12
97211,97220,DB00182,DB00867,25,validation,CC(N)CC1=CC=CC=C1,C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1
97216,97225,DB01171,DB00867,25,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1
97219,97228,DB00752,DB00867,25,validation,NC1CC1C1=CC=CC=C1,C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1
97222,97231,DB01626,DB00867,25,validation,CN(CC#C)CC1=CC=CC=C1,C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1
97226,97235,DB01162,DB00867,41,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1,C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1
97228,97237,DB00457,DB00867,41,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1
97232,97241,DB00924,DB00867,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1
97234,97243,DB09167,DB00867,25,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1
97244,97253,DB01242,DB00867,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1
97248,97257,DB04896,DB00867,80,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1
97251,97260,DB01193,DB00867,36,validation,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1,C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1
97262,97271,DB00521,DB00867,36,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1
97274,97283,DB00368,DB00867,25,validation,NC[C@H](O)C1=CC(O)=C(O)C=C1,C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1
97276,97285,DB00668,DB00867,25,validation,CNC[C@H](O)C1=CC(O)=C(O)C=C1,C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1
97277,97286,DB08881,DB00867,31,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1
97279,97288,DB00388,DB00867,25,validation,CNC[C@H](O)C1=CC(O)=CC=C1,C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1
97280,97289,DB00816,DB00867,25,validation,CC(C)NCC(O)C1=CC(O)=CC(O)=C1,C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1
97283,97292,DB00830,DB00867,25,validation,CC1NCCOC1C1=CC=CC=C1,C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1
97285,97294,DB00841,DB00867,25,validation,CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1,C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1
97294,97303,DB01247,DB00206,25,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
97296,97305,DB00780,DB00206,25,validation,NNCCC1=CC=CC=C1,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
97305,97314,DB00706,DB00206,25,validation,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
97308,97317,DB00806,DB00206,66,validation,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
97318,97327,DB01149,DB00206,25,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
97323,97332,DB06700,DB00206,25,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
97326,97335,DB00862,DB00206,46,validation,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
97327,97336,DB00203,DB00206,46,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
97330,97339,DB06237,DB00206,46,validation,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
97331,97340,DB06267,DB00206,46,validation,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
97340,97349,DB00366,DB00206,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
97343,97352,DB00470,DB00206,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
97344,97353,DB00557,DB00206,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
97347,97356,DB09072,DB00206,53,validation,[Na+].OCCCC([O-])=O,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
97367,97376,DB00755,DB00206,25,validation,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
97378,97387,DB00669,DB00206,25,validation,CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
97381,97390,DB00601,DB00206,25,validation,CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
97385,97394,DB00315,DB00206,25,validation,CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
97392,97401,DB01168,DB01238,25,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97393,97402,DB00496,DB01238,9,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97394,97403,DB01171,DB01238,25,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97400,97409,DB01320,DB01238,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97402,97411,DB00607,DB01238,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=CC=CC=C12)C(O)=O,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97407,97416,DB01201,DB01238,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97408,97417,DB00673,DB01238,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97413,97422,DB09280,DB01238,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97418,97427,DB01118,DB01238,9,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97420,97429,DB00675,DB01238,8,validation,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97423,97432,DB00773,DB01238,8,validation,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97429,97438,DB00661,DB01238,9,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97430,97439,DB00932,DB01238,9,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97437,97446,DB00316,DB01238,8,validation,CC(=O)NC1=CC=C(O)C=C1,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97442,97451,DB00176,DB01238,9,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97445,97454,DB01151,DB01238,9,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97447,97456,DB01333,DB01238,8,validation,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97452,97461,DB00324,DB01238,8,validation,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97453,97462,DB00715,DB01238,25,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97454,97463,DB01149,DB01238,9,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97457,97466,DB00394,DB01238,8,validation,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97458,97467,DB01104,DB01238,25,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97461,97470,DB00635,DB01238,8,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97467,97476,DB00263,DB01238,9,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97469,97478,DB00230,DB01238,13,validation,CC(C)C[C@H](CN)CC(O)=O,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97474,97483,DB01132,DB01238,8,validation,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97476,97485,DB01263,DB01238,9,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97477,97486,DB00203,DB01238,9,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97482,97491,DB08865,DB01238,9,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97483,97492,DB00648,DB01238,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97498,97507,DB00625,DB01238,8,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97499,97508,DB06595,DB01238,9,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97510,97519,DB06603,DB01238,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97511,97520,DB09054,DB01238,9,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97512,97521,DB01072,DB01238,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97514,97523,DB00872,DB01238,9,validation,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97515,97524,DB06414,DB01238,8,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97519,97528,DB00199,DB01238,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97526,97535,DB00349,DB01238,8,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97532,97541,DB05812,DB01238,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97540,97549,DB00320,DB01238,9,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97541,97550,DB08893,DB01238,9,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97544,97553,DB00169,DB01238,9,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97546,97555,DB01075,DB01238,9,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97550,97559,DB00485,DB01238,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(Cl)C=CC=C1Cl)C(O)=O,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97553,97562,DB00531,DB01238,8,validation,ClCCN(CCCl)P1(=O)NCCCO1,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97554,97563,DB00366,DB01238,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97558,97567,DB00470,DB01238,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97561,97570,DB00734,DB01238,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97563,97572,DB00653,DB01238,53,validation,[Mg++].[O-]S([O-])(=O)=O,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97566,97575,DB00334,DB01238,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97569,97578,DB00404,DB01238,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97571,97580,DB00802,DB01238,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97583,97592,DB04844,DB01238,25,validation,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97586,97595,DB00623,DB01238,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97597,97606,DB00842,DB01238,25,validation,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97601,97610,DB00454,DB01238,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97608,97617,DB00854,DB01238,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97609,97618,DB00690,DB01238,25,validation,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97617,97626,DB08912,DB01238,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97621,97630,DB04920,DB01238,8,validation,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97626,97635,DB01030,DB01238,8,validation,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97627,97636,DB01032,DB01238,8,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97632,97641,DB06201,DB01238,8,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97647,97656,DB13874,DB01238,8,validation,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97649,97658,DB00396,DB01238,8,validation,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97650,97659,DB06717,DB01238,8,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97657,97666,DB00136,DB01238,8,validation,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97661,97670,DB00769,DB01238,8,validation,[H][C@@]12CC[C@](O)(C(=O)COC(=O)CN(CC)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
97663,97672,DB01168,DB00246,25,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1
97666,97675,DB01591,DB00246,75,validation,O=C(O[C@H]1CN2CCC1CC2)N1CCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1
97677,97686,DB00312,DB00246,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1
97688,97697,DB01254,DB00246,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1
97691,97700,DB01236,DB00246,75,validation,FCOC(C(F)(F)F)C(F)(F)F,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1
97695,97704,DB01059,DB00246,75,validation,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1
97703,97712,DB01142,DB00246,75,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1
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98006,98015,DB00829,DB08815,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12
98015,98024,DB00668,DB08815,66,validation,CNC[C@H](O)C1=CC(O)=C(O)C=C1,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12
98017,98026,DB11730,DB08815,9,validation,CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(C=N3)N3CCNCC3)N=C2N1C1CCCC1,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12
98028,98037,DB00247,DB08815,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12
98029,98038,DB00216,DB08815,25,validation,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12
98030,98039,DB09042,DB08815,25,validation,CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12
98033,98042,DB00514,DB08815,25,validation,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12
98043,98052,DB12267,DB08815,8,validation,COC1=CC(=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)N1CCC(CC1)N1CCN(C)CC1,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12
98050,98059,DB09244,DB01171,25,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98054,98063,DB00908,DB01171,5,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98057,98066,DB01626,DB01171,25,validation,CN(CC#C)CC1=CC=CC=C1,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98059,98068,DB01045,DB01171,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98063,98072,DB00794,DB01171,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98073,98082,DB01118,DB01171,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98078,98087,DB00321,DB01171,25,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98079,98088,DB00932,DB01171,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98083,98092,DB00208,DB01171,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98084,98093,DB01420,DB01171,25,validation,[H][C@@]12CC[C@H](OC(=O)CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98086,98095,DB00476,DB01171,25,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98091,98100,DB00543,DB01171,25,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98100,98109,DB01149,DB01171,25,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98116,98125,DB12332,DB01171,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98129,98138,DB06708,DB01171,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98137,98146,DB00091,DB01171,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98148,98157,DB08933,DB01171,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98151,98160,DB00420,DB01171,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98155,98164,DB00169,DB01171,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98157,98166,DB01075,DB01171,5,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98158,98167,DB00503,DB01171,5,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98162,98171,DB00656,DB01171,25,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98164,98173,DB09068,DB01171,25,validation,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98169,98178,DB01551,DB01171,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98172,98181,DB00652,DB01171,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98173,98182,DB01227,DB01171,25,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98183,98192,DB11609,DB01171,25,validation,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98184,98193,DB00647,DB01171,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98187,98196,DB09118,DB01171,5,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98189,98198,DB00696,DB01171,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98200,98209,DB00678,DB01171,5,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98206,98215,DB05219,DB01171,5,validation,OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98221,98230,DB09209,DB01171,78,validation,[H][C@@]12OC3=C(OCCN4CCOCC4)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1
98227,98236,DB01367,DB09224,25,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98233,98242,DB00849,DB09224,25,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98240,98249,DB00924,DB09224,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98242,98251,DB01175,DB09224,25,validation,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98246,98255,DB00176,DB09224,25,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98248,98257,DB00715,DB09224,25,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98250,98259,DB01104,DB09224,25,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98258,98267,DB00484,DB09224,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98262,98271,DB00246,DB09224,25,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98270,98279,DB06204,DB09224,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98274,98283,DB01440,DB09224,25,validation,OCCCC([O-])=O,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98285,98294,DB00653,DB09224,53,validation,[Mg++].[O-]S([O-])(=O)=O,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98286,98295,DB01189,DB09224,25,validation,FC(F)OC(F)C(F)(F)F,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98287,98296,DB01463,DB09224,25,validation,CCNC1C2CCC(C2)C1C1=CC=CC=C1,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98295,98304,DB00402,DB09224,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98303,98312,DB00408,DB09224,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98304,98313,DB01558,DB09224,25,validation,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98308,98317,DB00807,DB09224,25,validation,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98315,98324,DB00327,DB09224,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98331,98340,DB01544,DB09224,25,validation,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98335,98344,DB00292,DB09224,25,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98338,98347,DB00652,DB09224,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98341,98350,DB01065,DB09224,25,validation,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98345,98354,DB04844,DB09224,25,validation,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98347,98356,DB01567,DB09224,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98348,98357,DB01239,DB09224,25,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98349,98358,DB01238,DB09224,25,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98367,98376,DB01356,DB09224,21,validation,[Li+],CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98369,98378,DB00645,DB09224,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98371,98380,DB08815,DB09224,25,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98372,98381,DB01623,DB09224,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98373,98382,DB01615,DB09224,25,validation,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98381,98390,DB01618,DB09224,25,validation,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98394,98403,DB00228,DB09224,25,validation,FC(F)OC(F)(F)C(F)Cl,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98397,98406,DB09009,DB09224,25,validation,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98401,98410,DB01233,DB09224,25,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98407,98416,DB00669,DB09224,25,validation,CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98410,98419,DB00601,DB09224,25,validation,CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98417,98426,DB00952,DB09224,25,validation,CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
98420,98429,DB01247,DB09225,25,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98428,98437,DB00312,DB09225,25,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98433,98442,DB01355,DB09225,25,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98436,98445,DB00924,DB09225,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98439,98448,DB00476,DB09225,25,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98440,98449,DB00472,DB09225,25,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98442,98451,DB00176,DB09225,25,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98443,98452,DB00215,DB09225,25,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98455,98464,DB00333,DB09225,25,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98459,98468,DB00363,DB09225,25,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98470,98479,DB01440,DB09225,25,validation,OCCCC([O-])=O,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98473,98482,DB01028,DB09225,25,validation,COC(F)(F)C(Cl)Cl,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98478,98487,DB00450,DB09225,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98479,98488,DB00734,DB09225,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98483,98492,DB01463,DB09225,25,validation,CCNC1C2CCC(C2)C1C1=CC=CC=C1,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98485,98494,DB09072,DB09225,53,validation,[Na+].OCCCC([O-])=O,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98489,98498,DB09085,DB09225,25,validation,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98502,98511,DB00295,DB09225,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98507,98516,DB00527,DB09225,25,validation,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98510,98519,DB00313,DB09225,25,validation,CCCC(CCC)C(O)=O,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98513,98522,DB00850,DB09225,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98514,98523,DB00433,DB09225,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98515,98524,DB00206,DB09225,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98521,98530,DB01215,DB09225,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98522,98531,DB00237,DB09225,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98525,98534,DB00721,DB09225,25,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98533,98542,DB06738,DB09225,25,validation,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98546,98555,DB01238,DB09225,25,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98562,98571,DB06770,DB09225,25,validation,OCC1=CC=CC=C1,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98571,98580,DB01587,DB09225,25,validation,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98573,98582,DB01589,DB09225,25,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98576,98585,DB00962,DB09225,25,validation,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98578,98587,DB01618,DB09225,25,validation,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98583,98592,DB00497,DB09225,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98584,98593,DB01614,DB09225,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98585,98594,DB00475,DB09225,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98593,98602,DB00854,DB09225,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98595,98604,DB00690,DB09225,25,validation,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98596,98605,DB00829,DB09225,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98601,98610,DB01253,DB09225,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98605,98614,DB06201,DB09225,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98609,98618,DB09042,DB09225,25,validation,CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98612,98621,DB00514,DB09225,25,validation,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
98627,98636,DB01174,DB01253,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98628,98637,DB00312,DB01253,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98630,98639,DB01201,DB01253,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98633,98642,DB09280,DB01253,6,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98639,98648,DB01118,DB01253,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98648,98657,DB00932,DB01253,9,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98651,98660,DB01175,DB01253,25,validation,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98657,98666,DB00344,DB01253,25,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98662,98671,DB00227,DB01253,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98667,98676,DB00458,DB01253,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98672,98681,DB00193,DB01253,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98683,98692,DB09204,DB01253,83,validation,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98685,98694,DB00489,DB01253,83,validation,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98687,98696,DB01214,DB01253,83,validation,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98697,98706,DB00187,DB01253,83,validation,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98699,98708,DB00521,DB01253,83,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98704,98713,DB00834,DB01253,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98714,98723,DB01167,DB01253,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98719,98728,DB04871,DB01253,25,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98731,98740,DB09054,DB01253,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98732,98741,DB01072,DB01253,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98740,98749,DB08933,DB01253,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98741,98750,DB04868,DB01253,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98745,98754,DB00934,DB01253,25,validation,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98746,98755,DB00490,DB01253,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98750,98759,DB09118,DB01253,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98761,98770,DB01340,DB01253,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98765,98774,DB09477,DB01253,9,validation,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98771,98780,DB00542,DB01253,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98772,98781,DB00881,DB01253,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98780,98789,DB06684,DB01253,25,validation,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98783,98792,DB09570,DB01253,9,validation,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98793,98802,DB00514,DB01253,25,validation,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98805,98814,DB01609,DB01253,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
98822,98831,DB09281,DB00420,0,validation,[Mg++].[Mg++].[O-][Si](=O)O[Si]([O-])([O-])O[Si]([O-])=O,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12
98825,98834,DB08938,DB00420,0,validation,[OH-].[Mg++].[Al+3].[O-]S([O-])(=O)=O,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12
98831,98840,DB00794,DB00420,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12
98834,98843,DB00238,DB00420,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12
98837,98846,DB00418,DB00420,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12
98841,98850,DB00705,DB00420,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12
98849,98858,DB09167,DB00420,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12
98851,98860,DB01236,DB00420,75,validation,FCOC(C(F)(F)F)C(F)(F)F,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12
98852,98861,DB00661,DB00420,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12
98856,98865,DB00208,DB00420,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12
98864,98873,DB01131,DB00420,9,validation,CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12
98866,98875,DB00540,DB00420,75,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12
98875,98884,DB00458,DB00420,75,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12
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98959,98968,DB00653,DB00420,53,validation,[Mg++].[O-]S([O-])(=O)=O,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12
98963,98972,DB00334,DB00420,75,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12
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98977,98986,DB01356,DB00420,21,validation,[Li+],CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12
98982,98991,DB09118,DB00420,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12
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98997,99006,DB08871,DB00420,75,validation,[H][C@@]12O[C@@]3([H])CCC4CC(=O)C[C@H]5[C@H](C[C@H]6O[C@H](C[C@@H](C)C6=C)CC[C@@H]6O[C@H](CC6=C)CC[C@@]67C[C@@H](O[C@H]1[C@@H](O6)[C@@]3([H])O4)[C@@H]2O7)O[C@H](C[C@H](O)CN)[C@@H]5OC,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12
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99006,99015,DB00871,DB00420,75,validation,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12
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99026,99035,DB01117,DB00420,9,validation,OC1=C([C@H]2CC[C@@H](CC2)C2=CC=C(Cl)C=C2)C(=O)C2=CC=CC=C2C1=O,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12
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99044,99053,DB00277,DB00420,5,validation,CN1C2=C(NC=N2)C(=O)N(C)C1=O,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12
99046,99055,DB06201,DB00420,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12
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99056,99065,DB09048,DB00420,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12
99057,99066,DB06717,DB00420,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12
99058,99067,DB04839,DB00420,8,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12
99061,99070,DB01168,DB08918,25,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1
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99068,99077,DB09244,DB08918,78,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1
99069,99078,DB00780,DB08918,25,validation,NNCCC1=CC=CC=C1,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1
99070,99079,DB01171,DB08918,25,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1
99072,99081,DB00614,DB08918,78,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1
99077,99086,DB01626,DB08918,78,validation,CN(CC#C)CC1=CC=CC=C1,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1
99080,99089,DB01154,DB08918,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1
99083,99092,DB00794,DB08918,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1
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99096,99105,DB00599,DB08918,25,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1
99097,99106,DB01437,DB08918,25,validation,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1
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99105,99114,DB00254,DB08918,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1
99115,99124,DB08880,DB08918,5,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1
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99123,99132,DB00344,DB08918,25,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1
99124,99133,DB00543,DB08918,25,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1
99131,99140,DB00215,DB08918,25,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1
99134,99143,DB00588,DB08918,25,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1
99136,99145,DB01149,DB08918,9,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1
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99911,99920,DB00333,DB00831,25,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
99912,99921,DB12332,DB00831,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
99913,99922,DB00257,DB00831,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
99920,99929,DB06697,DB00831,9,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
99923,99932,DB00477,DB00831,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
99924,99933,DB00420,DB00831,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
99925,99934,DB00320,DB00831,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
99930,99939,DB06204,DB00831,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
99931,99940,DB08883,DB00831,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
99937,99946,DB00653,DB00831,53,validation,[Mg++].[O-]S([O-])(=O)=O,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
99940,99949,DB00402,DB00831,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
99947,99956,DB00371,DB00831,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
99951,99960,DB00708,DB00831,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
99956,99965,DB04844,DB00831,25,validation,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
99964,99973,DB00813,DB00831,25,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
99967,99976,DB00497,DB00831,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
99968,99977,DB00475,DB00831,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
99970,99979,DB00690,DB00831,25,validation,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
99985,99994,DB09274,DB00831,9,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@@H](OC(=O)CCC(O)=O)[C@@H]2C)O4,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
99988,99997,DB00205,DB00831,9,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
99990,99999,DB00613,DB00831,9,validation,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
99992,100001,DB06290,DB00831,5,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
99993,100002,DB00201,DB00831,5,validation,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
100002,100011,DB00918,DB00831,25,validation,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
100003,100012,DB00315,DB00831,25,validation,CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
100015,100024,DB01171,DB01622,25,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1
100019,100028,DB00915,DB01622,12,validation,NC12CC3CC(CC(C3)C1)C2,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1
100020,100029,DB09275,DB01622,0,validation,[K+].[K+].[K+].[Bi+3].OC(=O)CC(O)(CC([O-])=O)C(O)=O.OC(=O)CC(O)(CC([O-])=O)C(O)=O,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1
100023,100032,DB09104,DB01622,0,validation,[OH-].[OH-].[Mg++],CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1
100028,100037,DB01377,DB01622,0,validation,O=[Mg],CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1
100035,100044,DB00321,DB01622,25,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1
100036,100045,DB01175,DB01622,25,validation,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1
100042,100051,DB01131,DB01622,9,validation,CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1
100043,100052,DB00543,DB01622,25,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1
100048,100057,DB01151,DB01622,25,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1
100049,100058,DB00215,DB01622,25,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1
100050,100059,DB01242,DB01622,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1
100055,100064,DB00193,DB01622,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1
100069,100078,DB00934,DB01622,25,validation,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1
100070,100079,DB01235,DB01622,12,validation,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1
100073,100082,DB01356,DB01622,21,validation,[Li+],CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1
100076,100085,DB00358,DB01622,9,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1
100080,100089,DB01200,DB01622,12,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1
100081,100090,DB01253,DB01622,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1
100087,100096,DB01611,DB01622,9,validation,CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1
100092,100101,DB01299,DB01622,9,validation,COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1OC,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1
100093,100102,DB00664,DB01622,9,validation,COC1=NC=CN=C1NS(=O)(=O)C1=CC=C(N)C=C1,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1
100099,100108,DB00953,DB01622,25,validation,CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1
100101,100110,DB00765,DB01622,25,validation,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1
100103,100112,DB09042,DB01622,25,validation,CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1
100105,100114,DB00315,DB01622,25,validation,CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1
100106,100115,DB00514,DB01622,25,validation,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1
100117,100126,DB01171,DB01288,25,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1
100123,100132,DB01626,DB01288,25,validation,CN(CC#C)CC1=CC=CC=C1,CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1
100129,100138,DB00457,DB01288,41,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1
100133,100142,DB00924,DB01288,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1
100134,100143,DB00370,DB01288,25,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1,CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1
100136,100145,DB00321,DB01288,25,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1
100143,100152,DB01142,DB01288,25,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1
100148,100157,DB06700,DB01288,80,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1
100149,100158,DB04896,DB01288,80,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1
100152,100161,DB01193,DB01288,36,validation,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1,CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1
100153,100162,DB00264,DB01288,36,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1
100157,100166,DB08808,DB01288,36,validation,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1,CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1
100170,100179,DB00696,DB01288,61,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1
100177,100186,DB00865,DB01288,25,validation,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1,CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1
100182,100191,DB00388,DB01288,25,validation,CNC[C@H](O)C1=CC(O)=CC=C1,CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1
100186,100195,DB09042,DB01288,61,validation,CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O,CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1
100193,100202,DB00988,DB01288,25,validation,NCCC1=CC(O)=C(O)C=C1,CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1
100198,100207,DB01037,DB00623,25,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
100201,100210,DB01171,DB00623,25,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
100208,100217,DB01370,DB00623,0,validation,[Al],OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
100215,100224,DB01390,DB00623,0,validation,[Na+].OC([O-])=O,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
100217,100226,DB00564,DB00623,25,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
100218,100227,DB00312,DB00623,25,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
100219,100228,DB00238,DB00623,5,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
100236,100245,DB00176,DB00623,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
100237,100246,DB01151,DB00623,5,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
100247,100256,DB06700,DB00623,25,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
100248,100257,DB00285,DB00623,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
100255,100264,DB01026,DB00623,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
100257,100266,DB00502,DB00623,5,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
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100315,100324,DB00497,DB00623,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
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100363,100372,DB01175,DB00298,25,validation,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1
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100379,100388,DB00333,DB00298,25,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1
100385,100394,DB00420,DB00298,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1
100386,100395,DB00320,DB00298,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1
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100400,100409,DB01189,DB00298,25,validation,FC(F)OC(F)C(F)(F)F,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1
100401,100410,DB09072,DB00298,53,validation,[Na+].OCCCC([O-])=O,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1
100402,100411,DB00486,DB00298,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1
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100414,100423,DB00371,DB00298,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1
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100432,100441,DB04844,DB00298,25,validation,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1
100437,100446,DB00628,DB00298,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1
100439,100448,DB01624,DB00298,25,validation,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1
100445,100454,DB00297,DB00298,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1
100451,100460,DB08815,DB00298,25,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1
100454,100463,DB00281,DB00298,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1
100456,100465,DB00844,DB00298,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1
100457,100466,DB00454,DB00298,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1
100458,100467,DB00497,DB00298,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1
100460,100469,DB01081,DB00298,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1
100469,100478,DB01200,DB00298,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1
100482,100491,DB00998,DB00298,25,validation,CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1
100499,100508,DB13595,DB00477,0,validation,O.[Mg++].[Al+3].[Al+3].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-],CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100502,100511,DB01390,DB00477,0,validation,[Na+].OC([O-])=O,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100504,100513,DB00615,DB00477,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100505,100514,DB00252,DB00477,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100513,100522,DB01201,DB00477,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100515,100524,DB00418,DB00477,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100522,100531,DB01069,DB00477,75,validation,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100523,100532,DB01118,DB00477,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100525,100534,DB00374,DB00477,75,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100526,100535,DB01254,DB00477,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100527,100536,DB09167,DB00477,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100528,100537,DB00321,DB00477,75,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100529,100538,DB01236,DB00477,75,validation,FCOC(C(F)(F)F)C(F)(F)F,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100531,100540,DB00932,DB00477,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100537,100546,DB00343,DB00477,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100542,100551,DB00344,DB00477,75,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100553,100562,DB00458,DB00477,75,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100554,100563,DB00715,DB00477,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100576,100585,DB00220,DB00477,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100581,100590,DB09074,DB00477,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100584,100593,DB00246,DB00477,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100589,100598,DB00289,DB00477,75,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100593,100602,DB00270,DB00477,75,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100596,100605,DB04953,DB00477,75,validation,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100611,100620,DB08873,DB00477,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100623,100632,DB09198,DB00477,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100624,100633,DB00857,DB00477,5,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100625,100634,DB00207,DB00477,75,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100626,100635,DB00656,DB00477,75,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100627,100636,DB00681,DB00477,25,validation,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100638,100647,DB00334,DB00477,75,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100650,100659,DB00818,DB00477,75,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100653,100662,DB00281,DB00477,5,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100654,100663,DB00949,DB00477,75,validation,NC(=O)OCC(COC(N)=O)C1=CC=CC=C1,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100657,100666,DB00358,DB00477,9,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100664,100673,DB01200,DB00477,12,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100665,100674,DB01253,DB00477,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100667,100676,DB09080,DB00477,75,validation,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100668,100677,DB00916,DB00477,75,validation,CC1=NC=C(N1CCO)[N+]([O-])=O,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100669,100678,DB01259,DB00477,75,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100682,100691,DB06699,DB00477,75,validation,CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=C(NC(N)=O)C=C1)NC(=O)[C@H](CC1=CC=C(NC(=O)[C@@H]2CC(=O)NC(=O)N2)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CC=CN=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC=C2C=CC=CC2=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100683,100692,DB09083,DB00477,75,validation,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100688,100697,DB01274,DB00477,75,validation,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100689,100698,DB08868,DB00477,75,validation,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100693,100702,DB01182,DB00477,9,validation,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100718,100727,DB00953,DB00477,25,validation,CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100719,100728,DB00601,DB00477,25,validation,CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100721,100730,DB00315,DB00477,25,validation,CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100731,100740,DB09330,DB00477,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
100736,100745,DB01037,DB00492,66,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C
100752,100761,DB06724,DB00492,8,validation,[Ca++].[O-]C([O-])=O,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C
100755,100764,DB09281,DB00492,8,validation,[Mg++].[Mg++].[O-][Si](=O)O[Si]([O-])([O-])O[Si]([O-])=O,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C
100757,100766,DB01390,DB00492,8,validation,[Na+].OC([O-])=O,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C
100761,100770,DB00794,DB00492,66,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C
100763,100772,DB00312,DB00492,66,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C
100781,100790,DB00806,DB00492,66,validation,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C
100801,100810,DB06335,DB00492,25,validation,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C
100817,100826,DB00877,DB00492,25,validation,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C
100836,100845,DB00214,DB00492,25,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C
100837,100846,DB01200,DB00492,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C
100838,100847,DB01169,DB00492,25,validation,O=[As]O[As]=O,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C
100842,100851,DB00232,DB00492,25,validation,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C
100847,100856,DB09232,DB00492,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C
100850,100859,DB09242,DB00492,66,validation,COC1=NC(C)=NC(Cl)=C1NC1=NCCN1,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C
100851,100860,DB13783,DB00492,12,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C
100857,100866,DB09026,DB00492,60,validation,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C
100872,100881,DB00413,DB00492,25,validation,CCCN[C@H]1CCC2=C(C1)SC(N)=N2,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C
100874,100883,DB00435,DB00492,25,validation,[N]=O,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C
100877,100886,DB01392,DB00492,34,validation,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C
100887,100896,DB00287,DB00492,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C
100890,100899,DB00805,DB00393,66,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
100893,100902,DB01247,DB00393,66,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
100900,100909,DB00752,DB00393,66,validation,NC1CC1C1=CC=CC=C1,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
100903,100912,DB01626,DB00393,66,validation,CN(CC#C)CC1=CC=CC=C1,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
100904,100913,DB00615,DB00393,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
100906,100915,DB01045,DB00393,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
100908,100917,DB00607,DB00393,6,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=CC=CC=C12)C(O)=O,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
100918,100927,DB01220,DB00393,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
100919,100928,DB00559,DB00393,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
100920,100929,DB00474,DB00393,66,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
100923,100932,DB01355,DB00393,66,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
100924,100933,DB00599,DB00393,66,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
100930,100939,DB01118,DB00393,9,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
100935,100944,DB00806,DB00393,66,validation,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
100936,100945,DB00661,DB00393,9,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
100940,100949,DB00343,DB00393,9,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
100942,100951,DB00472,DB00393,9,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
100956,100965,DB00264,DB00393,25,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
100960,100969,DB00195,DB00393,25,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
100972,100981,DB08865,DB00393,9,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
100973,100982,DB00648,DB00393,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
100987,100996,DB01264,DB00393,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
100992,101001,DB00976,DB00393,9,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
101016,101025,DB02513,DB00393,25,validation,CC(C)C1=CC=C(C)C=C1O,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
101029,101038,DB00646,DB00393,25,validation,C[C@H]1OC(OC2CC(O)C(C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)\C=C\C=C\CC\C=C\C=C\C=C\C=C\2)C(O)=O)[C@@H](O)[C@@H](N)[C@@H]1O,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
101030,101039,DB09040,DB00393,25,validation,C[C@@H](N1CCC(=C)CC1)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
101031,101040,DB01007,DB00393,25,validation,ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
101043,101052,DB01041,DB00393,25,validation,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
101053,101062,DB01238,DB00393,66,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
101059,101068,DB00323,DB00393,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
101060,101069,DB01159,DB00393,25,validation,FC(F)(F)C(Cl)Br,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
101061,101070,DB09118,DB00393,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
101065,101074,DB01169,DB00393,25,validation,O=[As]O[As]=O,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
101081,101090,DB00631,DB00393,25,validation,[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
101083,101092,DB01229,DB00393,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
101094,101103,DB01392,DB00393,34,validation,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
101098,101107,DB11093,DB00393,12,validation,[Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
101100,101109,DB13142,DB00393,12,validation,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O[Ca]OC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CO,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
101107,101116,DB02703,DB00393,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
101109,101118,DB06717,DB00393,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
101111,101120,DB00226,DB00393,66,validation,NC(N)=NCC1COC2(CCCCC2)O1,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
101119,101128,DB00805,DB04840,66,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,NC(=N)N1CCC2=CC=CC=C2C1
101124,101133,DB01116,DB04840,66,validation,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1,NC(=N)N1CCC2=CC=CC=C2C1
101125,101134,DB09244,DB04840,66,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,NC(=N)N1CCC2=CC=CC=C2C1
101136,101145,DB00238,DB04840,5,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,NC(=N)N1CCC2=CC=CC=C2C1
101144,101153,DB01118,DB04840,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,NC(=N)N1CCC2=CC=CC=C2C1
101148,101157,DB00208,DB04840,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,NC(=N)N1CCC2=CC=CC=C2C1
101154,101163,DB00468,DB04840,66,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,NC(=N)N1CCC2=CC=CC=C2C1
101155,101164,DB00176,DB04840,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,NC(=N)N1CCC2=CC=CC=C2C1
101159,101168,DB00458,DB04840,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,NC(=N)N1CCC2=CC=CC=C2C1
101176,101185,DB00243,DB04840,9,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,NC(=N)N1CCC2=CC=CC=C2C1
101177,101186,DB01026,DB04840,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,NC(=N)N1CCC2=CC=CC=C2C1
101181,101190,DB04855,DB04840,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,NC(=N)N1CCC2=CC=CC=C2C1
101190,101199,DB01156,DB04840,5,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,NC(=N)N1CCC2=CC=CC=C2C1
101197,101206,DB00622,DB04840,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,NC(=N)N1CCC2=CC=CC=C2C1
101203,101212,DB08893,DB04840,5,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,NC(=N)N1CCC2=CC=CC=C2C1
101204,101213,DB00169,DB04840,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,NC(=N)N1CCC2=CC=CC=C2C1
101206,101215,DB00503,DB04840,5,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,NC(=N)N1CCC2=CC=CC=C2C1
101214,101223,DB01403,DB04840,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,NC(=N)N1CCC2=CC=CC=C2C1
101220,101229,DB08881,DB04840,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,NC(=N)N1CCC2=CC=CC=C2C1
101241,101250,DB00564,DB00519,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
101244,101253,DB00312,DB00519,66,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
101251,101260,DB00599,DB00519,66,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
101256,101265,DB01118,DB00519,25,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
101268,101277,DB11079,DB00519,34,validation,OCCN(CCO)CCO.OC(=O)C1=CC=CC=C1O,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
101279,101288,DB00264,DB00519,25,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
101291,101300,DB00872,DB00519,25,validation,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
101297,101306,DB00681,DB00519,25,validation,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
101302,101311,DB00295,DB00519,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
101314,101323,DB00323,DB00519,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
101317,101326,DB00214,DB00519,25,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
101330,101339,DB00217,DB00519,66,validation,CN\C(NCC1=CC=CC=C1)=N/C,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
101334,101343,DB01282,DB00519,25,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
101336,101345,DB00275,DB00519,25,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
101342,101351,DB00350,DB00519,25,validation,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
101347,101356,DB00922,DB00519,25,validation,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
101351,101360,DB08822,DB00519,25,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
101353,101362,DB01029,DB00519,25,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
101367,101376,DB04840,DB00519,66,validation,NC(=N)N1CCC2=CC=CC=C2C1,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
101368,101377,DB09282,DB00519,66,validation,CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
101370,101379,DB06792,DB00519,8,validation,[La+3].[La+3].[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
101374,101383,DB01037,DB00212,66,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,[H][C@@](CC1=CC=CC=C1)(CS(=O)(=O)C(C)(C)C)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CC1CCCCC1)[C@@]([H])(O)[C@@]([H])(O)C1CC1
101383,101392,DB00752,DB00212,66,validation,NC1CC1C1=CC=CC=C1,[H][C@@](CC1=CC=CC=C1)(CS(=O)(=O)C(C)(C)C)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CC1CCCCC1)[C@@]([H])(O)[C@@]([H])(O)C1CC1
101389,101398,DB00590,DB00212,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1,[H][C@@](CC1=CC=CC=C1)(CS(=O)(=O)C(C)(C)C)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CC1CCCCC1)[C@@]([H])(O)[C@@]([H])(O)C1CC1
101391,101400,DB00346,DB00212,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,[H][C@@](CC1=CC=CC=C1)(CS(=O)(=O)C(C)(C)C)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CC1CCCCC1)[C@@]([H])(O)[C@@]([H])(O)C1CC1
101405,101414,DB00575,DB00212,66,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,[H][C@@](CC1=CC=CC=C1)(CS(=O)(=O)C(C)(C)C)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CC1CCCCC1)[C@@]([H])(O)[C@@]([H])(O)C1CC1
101408,101417,DB13783,DB00212,12,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,[H][C@@](CC1=CC=CC=C1)(CS(=O)(=O)C(C)(C)C)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CC1CCCCC1)[C@@]([H])(O)[C@@]([H])(O)C1CC1
101419,101428,DB01168,DB00722,66,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
101422,101431,DB01037,DB00722,66,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
101433,101442,DB09245,DB00722,66,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
101436,101445,DB00564,DB00722,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
101443,101452,DB00559,DB00722,66,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
101444,101453,DB00474,DB00722,66,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
101448,101457,DB00421,DB00722,25,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
101449,101458,DB00706,DB00722,25,validation,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
101452,101461,DB00598,DB00722,25,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
101457,101466,DB01236,DB00722,25,validation,FCOC(C(F)(F)F)C(F)(F)F,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
101462,101471,DB00936,DB00722,34,validation,OC(=O)C1=CC=CC=C1O,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
101464,101473,DB01088,DB00722,66,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
101474,101483,DB00571,DB00722,25,validation,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
101479,101488,DB00612,DB00722,25,validation,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
101485,101494,DB00862,DB00722,46,validation,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
101487,101496,DB00484,DB00722,46,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
101488,101497,DB06237,DB00722,46,validation,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
101489,101498,DB06267,DB00722,46,validation,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
101490,101499,DB00188,DB00722,25,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
101493,101502,DB00268,DB00722,25,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
101497,101506,DB00477,DB00722,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
101501,101510,DB01041,DB00722,25,validation,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
101502,101511,DB01189,DB00722,25,validation,FC(F)OC(F)C(F)(F)F,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
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101517,101526,DB00323,DB00722,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
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101519,101528,DB00697,DB00722,66,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
101522,101531,DB01200,DB00722,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
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101527,101536,DB01325,DB00722,66,validation,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
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101541,101550,DB00966,DB00722,25,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
101542,101551,DB01282,DB00722,25,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
101544,101553,DB00275,DB00722,25,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
101553,101562,DB00594,DB00722,25,validation,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
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101566,101575,DB00692,DB00722,66,validation,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
101569,101578,DB00703,DB00722,25,validation,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
101573,101582,DB01392,DB00722,34,validation,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
101575,101584,DB00212,DB00722,66,validation,[H][C@@](CC1=CC=CC=C1)(CS(=O)(=O)C(C)(C)C)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CC1CCCCC1)[C@@]([H])(O)[C@@]([H])(O)C1CC1,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
101584,101593,DB00654,DB00722,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
101590,101599,DB01037,DB01119,66,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2
101599,101608,DB09245,DB01119,66,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2
101600,101609,DB00599,DB01119,66,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2
101601,101610,DB00346,DB01119,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2
101609,101618,DB06267,DB01119,46,validation,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2
101612,101621,DB01021,DB01119,25,validation,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2
101614,101623,DB00774,DB01119,25,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2
101615,101624,DB01325,DB01119,25,validation,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2
101623,101632,DB00422,DB01119,34,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2
101626,101635,DB01168,DB00966,66,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O
101628,101637,DB00182,DB00966,66,validation,CC(N)CC1=CC=CC=C1,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O
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101636,101645,DB00614,DB00966,66,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O
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101643,101652,DB00794,DB00966,66,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O
101645,101654,DB00312,DB00966,66,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O
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101663,101672,DB00661,DB00966,25,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O
101664,101673,DB01088,DB00966,66,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O
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101725,101734,DB00714,DB00966,25,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O
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101780,101789,DB01119,DB00966,66,validation,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O
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101786,101795,DB01168,DB00559,66,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
101793,101802,DB01367,DB00559,66,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
101797,101806,DB09245,DB00559,66,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
101801,101810,DB00794,DB00559,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
101802,101811,DB01174,DB00559,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
101805,101814,DB01201,DB00559,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
101817,101826,DB00661,DB00559,9,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
101818,101827,DB08816,DB00559,9,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
101820,101829,DB01088,DB00559,66,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
101822,101831,DB01015,DB00559,9,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
101824,101833,DB00468,DB00559,9,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
101836,101845,DB00196,DB00559,9,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
101837,101846,DB00220,DB00559,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
101840,101849,DB00582,DB00559,9,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
101845,101854,DB00246,DB00559,9,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
101849,101858,DB00289,DB00559,9,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
101852,101861,DB00224,DB00559,9,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
101857,101866,DB06414,DB00559,9,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
101874,101883,DB09118,DB00559,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
101876,101885,DB00440,DB00559,9,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
101878,101887,DB00217,DB00559,66,validation,CN\C(NCC1=CC=CC=C1)=N/C,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
101881,101890,DB00350,DB00559,66,validation,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
101884,101893,DB00678,DB00559,9,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
101885,101894,DB08881,DB00559,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
101893,101902,DB06290,DB00559,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
101895,101904,DB01685,DB00559,9,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
101900,101909,DB06717,DB00559,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
101909,101918,DB01247,DB00226,66,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,NC(N)=NCC1COC2(CCCCC2)O1
101922,101931,DB00590,DB00226,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1,NC(N)=NCC1COC2(CCCCC2)O1
101924,101933,DB00346,DB00226,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,NC(N)=NCC1COC2(CCCCC2)O1
101930,101939,DB00203,DB00226,46,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,NC(N)=NCC1COC2(CCCCC2)O1
101933,101942,DB06237,DB00226,46,validation,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1,NC(N)=NCC1COC2(CCCCC2)O1
101946,101955,DB00178,DB00226,66,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,NC(N)=NCC1COC2(CCCCC2)O1
101949,101958,DB00212,DB00226,66,validation,[H][C@@](CC1=CC=CC=C1)(CS(=O)(=O)C(C)(C)C)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CC1CCCCC1)[C@@]([H])(O)[C@@]([H])(O)C1CC1,NC(N)=NCC1COC2(CCCCC2)O1
101954,101963,DB00805,DB00925,66,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
101958,101967,DB01116,DB00925,66,validation,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
101961,101970,DB01171,DB00925,66,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
101962,101971,DB01367,DB00925,66,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
101964,101973,DB00657,DB00925,66,validation,CNC1(C)C2CCC(C2)C1(C)C,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
101966,101975,DB09241,DB00925,66,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
101971,101980,DB01154,DB00925,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
101989,101998,DB01601,DB00925,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
101995,102004,DB01118,DB00925,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
101999,102008,DB00806,DB00925,66,validation,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
102002,102011,DB01088,DB00925,66,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
102004,102013,DB00468,DB00925,66,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
102007,102016,DB01242,DB00925,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
102016,102025,DB00264,DB00925,66,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
102017,102026,DB00285,DB00925,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
102021,102030,DB00195,DB00925,66,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
102028,102037,DB06237,DB00925,46,validation,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
102033,102042,DB08865,DB00925,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
102043,102052,DB00246,DB00925,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
102047,102056,DB01264,DB00925,5,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
102053,102062,DB09054,DB00925,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
102054,102063,DB01072,DB00925,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
102067,102076,DB00320,DB00925,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
102068,102077,DB00381,DB00925,66,validation,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
102070,102079,DB01189,DB00925,25,validation,FC(F)OC(F)C(F)(F)F,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
102071,102080,DB00486,DB00925,25,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
102077,102086,DB00297,DB00925,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
102081,102090,DB09118,DB00925,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
102093,102102,DB00310,DB00925,66,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
102094,102103,DB00524,DB00925,66,validation,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
102098,102107,DB00401,DB00925,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
102100,102109,DB00217,DB00925,66,validation,CN\C(NCC1=CC=CC=C1)=N/C,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
102106,102115,DB00275,DB00925,66,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
102109,102118,DB00631,DB00925,25,validation,[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
102110,102119,DB00350,DB00925,66,validation,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
102123,102132,DB00678,DB00925,66,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
102128,102137,DB00881,DB00925,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
102145,102154,DB09282,DB00925,66,validation,CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1
102153,102162,DB00496,DB00590,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102157,102166,DB09244,DB00590,66,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102158,102167,DB00780,DB00590,66,validation,NNCCC1=CC=CC=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102159,102168,DB01171,DB00590,5,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102161,102170,DB00614,DB00590,66,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102167,102176,DB00252,DB00590,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102172,102181,DB00794,DB00590,66,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102186,102195,DB00421,DB00590,25,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102189,102198,DB00346,DB00590,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102196,102205,DB00932,DB00590,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102200,102209,DB00482,DB00590,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102211,102220,DB00501,DB00590,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102215,102224,DB00960,DB00590,73,validation,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102216,102225,DB00866,DB00590,73,validation,CC(C)NCC(O)COC1=CC=CC=C1CC=C,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102240,102249,DB00484,DB00590,46,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102243,102252,DB00196,DB00590,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102250,102259,DB01026,DB00590,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102252,102261,DB00502,DB00590,5,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102254,102263,DB00213,DB00590,5,validation,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102260,102269,DB01264,DB00590,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102266,102275,DB06603,DB00590,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102267,102276,DB00872,DB00590,25,validation,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102269,102278,DB01156,DB00590,5,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102273,102282,DB06697,DB00590,5,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102275,102284,DB00349,DB00590,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102276,102285,DB00736,DB00590,5,validation,COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102277,102286,DB00273,DB00590,5,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102281,102290,DB08873,DB00590,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102283,102292,DB08933,DB00590,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102289,102298,DB00169,DB00590,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102295,102304,DB00857,DB00590,5,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102299,102308,DB01189,DB00590,25,validation,FC(F)OC(F)C(F)(F)F,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102305,102314,DB00899,DB00590,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102308,102317,DB00679,DB00590,5,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102313,102322,DB00575,DB00590,25,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102314,102323,DB01002,DB00590,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102318,102327,DB01403,DB00590,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102321,102330,DB08912,DB00590,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102346,102355,DB09279,DB00590,25,validation,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102347,102356,DB00492,DB00590,25,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
102362,102371,DB01247,DB01054,66,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102363,102372,DB01116,DB01054,66,validation,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102364,102373,DB09244,DB01054,66,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102365,102374,DB00780,DB01054,66,validation,NNCCC1=CC=CC=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102372,102381,DB09245,DB01054,66,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102382,102391,DB00238,DB01054,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102397,102406,DB00706,DB01054,66,validation,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102406,102415,DB00661,DB01054,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102417,102426,DB01149,DB01054,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102425,102434,DB09204,DB01054,25,validation,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102426,102435,DB00285,DB01054,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102429,102438,DB00195,DB01054,66,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102432,102441,DB00862,DB01054,46,validation,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102445,102454,DB09074,DB01054,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102449,102458,DB01211,DB01054,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102453,102462,DB00625,DB01054,8,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102469,102478,DB08873,DB01054,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102473,102482,DB04868,DB01054,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102474,102483,DB00477,DB01054,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102475,102484,DB00320,DB01054,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102482,102491,DB02513,DB01054,25,validation,CC(C)C1=CC=C(C)C=C1O,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102487,102496,DB00793,DB01054,25,validation,ClC1=CC(Cl)=C(Cl)C=C1OCC#CI,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102502,102511,DB01153,DB01054,25,validation,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CSC2=C1C=CC=C2Cl,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102534,102543,DB00774,DB01054,66,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102536,102545,DB00310,DB01054,66,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102537,102546,DB01321,DB01054,5,validation,CO[C@H]1[C@H](OC(=O)C)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)CC(C)C)[C@](C)(O)C2)[C@H](N(C)C)[C@H]1O,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102539,102548,DB09227,DB01054,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102541,102550,DB09232,DB01054,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102544,102553,DB01023,DB01054,66,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102558,102567,DB00584,DB01054,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102569,102578,DB01029,DB01054,66,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102577,102586,DB01392,DB01054,34,validation,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102601,102610,DB04840,DB01054,66,validation,NC(=N)N1CCC2=CC=CC=C2C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102603,102612,DB00654,DB01054,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
102618,102627,DB00614,DB00678,66,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102623,102632,DB01626,DB00678,66,validation,CN(CC#C)CC1=CC=CC=C1,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102625,102634,DB00252,DB00678,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102640,102649,DB00400,DB00678,5,validation,COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102646,102655,DB00706,DB00678,25,validation,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102649,102658,DB00598,DB00678,25,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102651,102660,DB00254,DB00678,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102658,102667,DB00208,DB00678,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102665,102674,DB00359,DB00678,5,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102668,102677,DB01242,DB00678,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102670,102679,DB01149,DB00678,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102675,102684,DB00263,DB00678,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102681,102690,DB09204,DB00678,25,validation,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102691,102700,DB01263,DB00678,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102692,102701,DB00862,DB00678,46,validation,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102695,102704,DB00484,DB00678,46,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102704,102713,DB01167,DB00678,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102707,102716,DB00257,DB00678,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102725,102734,DB00268,DB00678,25,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102731,102740,DB08899,DB00678,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102733,102742,DB01129,DB00678,5,validation,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102736,102745,DB00363,DB00678,25,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102740,102749,DB00320,DB00678,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102741,102750,DB00169,DB00678,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102745,102754,DB01188,DB00678,5,validation,CC1=CC(=O)N(O)C(=C1)C1CCCCC1,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102746,102755,DB01141,DB00678,5,validation,CCCCCOC1=CC=C(C=C1)C1=CC(=NO1)C1=CC=C(C=C1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC(OS(O)(=O)=O)=C(O)C=C1)[C@H](O)CC(N)=O,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102747,102756,DB00525,DB00678,5,validation,CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102748,102757,DB00520,DB00678,5,validation,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102754,102763,DB00793,DB00678,5,validation,ClC1=CC(Cl)=C(Cl)C=C1OCC#CI,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102757,102766,DB01243,DB00678,5,validation,OC1=C(Cl)C=C(Cl)C2=C1N=CC=C2,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102761,102770,DB00681,DB00678,5,validation,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102762,102771,DB00646,DB00678,5,validation,C[C@H]1OC(OC2CC(O)C(C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)\C=C\C=C\CC\C=C\C=C\C=C\C=C\2)C(O)=O)[C@@H](O)[C@@H](N)[C@@H]1O,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102764,102773,DB01007,DB00678,5,validation,ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102767,102776,DB04794,DB00678,5,validation,C1=CN(C=N1)C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102784,102793,DB01238,DB00678,66,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102788,102797,DB00575,DB00678,25,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102790,102799,DB00323,DB00678,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102797,102806,DB01200,DB00678,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102799,102808,DB01259,DB00678,5,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102816,102825,DB00217,DB00678,66,validation,CN\C(NCC1=CC=CC=C1)=N/C,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102820,102829,DB13783,DB00678,12,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102833,102842,DB00922,DB00678,25,validation,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102834,102843,DB00700,DB00678,60,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102837,102846,DB00413,DB00678,25,validation,CCCN[C@H]1CCC2=C(C1)SC(N)=N2,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102841,102850,DB00544,DB00678,5,validation,FC1=CNC(=O)NC1=O,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102853,102862,DB00699,DB00678,25,validation,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102865,102874,DB09282,DB00678,66,validation,CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
102876,102885,DB09244,DB00178,66,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC
102886,102895,DB00564,DB00178,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC
102901,102910,DB09543,DB00178,34,validation,COC(=O)C1=CC=CC=C1O,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC
102903,102912,DB00945,DB00178,34,validation,CC(=O)OC1=CC=CC=C1C(O)=O,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC
102907,102916,DB00936,DB00178,34,validation,OC(=O)C1=CC=CC=C1O,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC
102920,102929,DB00862,DB00178,46,validation,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC
102943,102952,DB00297,DB00178,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC
102949,102958,DB01159,DB00178,25,validation,FC(F)(F)C(Cl)Br,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC
102956,102965,DB09232,DB00178,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC
102960,102969,DB00966,DB00178,25,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC
102969,102978,DB01229,DB00178,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC
102971,102980,DB00922,DB00178,25,validation,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC
102980,102989,DB01590,DB00178,25,validation,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC
102981,102990,DB01392,DB00178,34,validation,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC
102985,102994,DB09220,DB00178,66,validation,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC
102992,103001,DB00182,DB00343,66,validation,CC(N)CC1=CC=CC=C1,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
102994,103003,DB01116,DB00343,66,validation,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103001,103010,DB09241,DB00343,66,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103005,103014,DB00615,DB00343,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103007,103016,DB01045,DB00343,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103010,103019,DB01174,DB00343,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103022,103031,DB01601,DB00343,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103023,103032,DB00705,DB00343,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103033,103042,DB00932,DB00343,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103035,103044,DB00446,DB00343,5,validation,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103038,103047,DB08880,DB00343,5,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103055,103064,DB01241,DB00343,5,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103060,103069,DB00738,DB00343,25,validation,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103063,103072,DB06203,DB00343,5,validation,CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103070,103079,DB00862,DB00343,46,validation,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103071,103080,DB00203,DB00343,46,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103073,103082,DB00484,DB00343,46,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103080,103089,DB00582,DB00343,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103105,103114,DB00273,DB00343,5,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103107,103116,DB08899,DB00343,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103109,103118,DB05812,DB00343,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103110,103119,DB08873,DB00343,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103111,103120,DB01232,DB00343,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103112,103121,DB08933,DB00343,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103121,103130,DB00525,DB00343,25,validation,CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103124,103133,DB09041,DB00343,25,validation,OB1OCC2=CC(F)=CC=C12,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103126,103135,DB08943,DB00343,25,validation,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=C(Cl)C=CC=C1Cl,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103129,103138,DB01099,DB00343,25,validation,NC1=C(F)C=NC(=O)N1,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103131,103140,DB01243,DB00343,25,validation,OC1=C(Cl)C=C(Cl)C2=C1N=CC=C2,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103134,103143,DB00826,DB00343,25,validation,[H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@]4([H])O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC(=O)\C=C\[C@@]1([H])O2)O3,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103136,103145,DB00646,DB00343,25,validation,C[C@H]1OC(OC2CC(O)C(C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)\C=C\C=C\CC\C=C\C=C\C=C\C=C\2)C(O)=O)[C@@H](O)[C@@H](N)[C@@H]1O,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103139,103148,DB00251,DB00343,25,validation,CC(C)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103147,103156,DB01127,DB00343,25,validation,ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103163,103172,DB01403,DB00343,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103173,103182,DB01321,DB00343,5,validation,CO[C@H]1[C@H](OC(=O)C)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)CC(C)C)[C@](C)(O)C2)[C@H](N(C)C)[C@H]1O,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103176,103185,DB09232,DB00343,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103179,103188,DB13783,DB00343,12,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103182,103191,DB01340,DB00343,5,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103183,103192,DB01158,DB00343,51,validation,CC[N+](C)(C)CC1=CC=CC=C1Br,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103188,103197,DB00584,DB00343,5,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103199,103208,DB00178,DB00343,5,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103204,103213,DB08895,DB00343,51,validation,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103214,103223,DB01685,DB00343,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103216,103225,DB00701,DB00343,5,validation,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103223,103232,DB11093,DB00343,12,validation,[Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103236,103245,DB01119,DB00343,66,validation,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
103248,103257,DB09244,DB00401,66,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103250,103259,DB01171,DB00401,66,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103253,103262,DB00752,DB00401,66,validation,NC1CC1C1=CC=CC=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103254,103263,DB09241,DB00401,66,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103261,103270,DB01045,DB00401,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103268,103277,DB00794,DB00401,8,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103271,103280,DB00312,DB00401,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103272,103281,DB00312,DB00401,8,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103278,103287,DB00849,DB00401,66,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103279,103288,DB01351,DB00401,66,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103281,103290,DB00559,DB00401,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103282,103291,DB00474,DB00401,66,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103283,103292,DB09280,DB00401,6,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103285,103294,DB00400,DB00401,25,validation,COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103286,103295,DB01355,DB00401,66,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103287,103296,DB00599,DB00401,66,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103297,103306,DB01254,DB00401,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103300,103309,DB00208,DB00401,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103303,103312,DB00343,DB00401,25,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103307,103316,DB00176,DB00401,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103314,103323,DB00263,DB00401,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103319,103328,DB00264,DB00401,25,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103321,103330,DB00187,DB00401,25,validation,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103323,103332,DB00195,DB00401,25,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103326,103335,DB01263,DB00401,9,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103335,103344,DB00220,DB00401,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103342,103351,DB01167,DB00401,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103343,103352,DB09074,DB00401,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103345,103354,DB00257,DB00401,25,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103346,103355,DB01026,DB00401,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103348,103357,DB01211,DB00401,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103349,103358,DB01211,DB00401,9,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103354,103363,DB00625,DB00401,8,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103355,103364,DB00289,DB00401,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103362,103371,DB09065,DB00401,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103363,103372,DB09065,DB00401,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103382,103391,DB04868,DB00401,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103386,103395,DB00857,DB00401,25,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103389,103398,DB00525,DB00401,25,validation,CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103394,103403,DB08943,DB00401,25,validation,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=C(Cl)C=CC=C1Cl,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103398,103407,DB00362,DB00401,25,validation,[H][C@@]12C[C@@H](O)CN1C(=O)[C@@]([H])(NC(=O)[C@H](C[C@@H](O)[C@@H](O)NC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@@H](C)O)NC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(OCCCCC)C=C1)[C@@H](C)O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103402,103411,DB00826,DB00401,25,validation,[H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@]4([H])O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC(=O)\C=C\[C@@]1([H])O2)O3,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103411,103420,DB01153,DB00401,25,validation,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CSC2=C1C=CC=C2Cl,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103413,103422,DB08958,DB00401,25,validation,CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103416,103425,DB00639,DB00401,25,validation,ClC1=CC=C(CCC(CN2C=CN=C2)SC2=C(Cl)C=CC=C2Cl)C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103419,103428,DB01189,DB00401,25,validation,FC(F)OC(F)C(F)(F)F,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103422,103431,DB09286,DB00401,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103428,103437,DB01238,DB00401,66,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103429,103438,DB00679,DB00401,25,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103435,103444,DB01159,DB00401,25,validation,FC(F)(F)C(Cl)Br,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103447,103456,DB00232,DB00401,25,validation,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103448,103457,DB00310,DB00401,25,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103452,103461,DB09232,DB00401,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103454,103463,DB01186,DB00401,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103456,103465,DB13783,DB00401,12,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103459,103468,DB00275,DB00401,25,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103466,103475,DB00177,DB00401,25,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103470,103479,DB00413,DB00401,25,validation,CCCN[C@H]1CCC2=C(C1)SC(N)=N2,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103478,103487,DB06290,DB00401,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103479,103488,DB00212,DB00401,66,validation,[H][C@@](CC1=CC=CC=C1)(CS(=O)(=O)C(C)(C)C)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CC1CCCCC1)[C@@]([H])(O)[C@@]([H])(O)C1CC1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103481,103490,DB00699,DB00401,25,validation,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103503,103512,DB12267,DB00401,8,validation,COC1=CC(=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)N1CCC(CC1)N1CCN(C)CC1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
103505,103514,DB00805,DB00797,66,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,C(C1=NCCN1)C1=CC=CC=C1
103508,103517,DB01247,DB00797,66,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,C(C1=NCCN1)C1=CC=CC=C1
103510,103519,DB09244,DB00797,66,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,C(C1=NCCN1)C1=CC=CC=C1
103512,103521,DB01171,DB00797,66,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,C(C1=NCCN1)C1=CC=CC=C1
103519,103528,DB01626,DB00797,66,validation,CN(CC#C)CC1=CC=CC=C1,C(C1=NCCN1)C1=CC=CC=C1
103522,103531,DB01174,DB00797,66,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,C(C1=NCCN1)C1=CC=CC=C1
103524,103533,DB00849,DB00797,66,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,C(C1=NCCN1)C1=CC=CC=C1
103526,103535,DB00418,DB00797,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,C(C1=NCCN1)C1=CC=CC=C1
103533,103542,DB00457,DB00797,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,C(C1=NCCN1)C1=CC=CC=C1
103535,103544,DB00598,DB00797,66,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,C(C1=NCCN1)C1=CC=CC=C1
103541,103550,DB00343,DB00797,66,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,C(C1=NCCN1)C1=CC=CC=C1
103545,103554,DB00571,DB00797,66,validation,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12,C(C1=NCCN1)C1=CC=CC=C1
103550,103559,DB00373,DB00797,66,validation,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1,C(C1=NCCN1)C1=CC=CC=C1
103566,103575,DB00381,DB00797,66,validation,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC,C(C1=NCCN1)C1=CC=CC=C1
103580,103589,DB00297,DB00797,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,C(C1=NCCN1)C1=CC=CC=C1
103592,103601,DB00436,DB00797,66,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,C(C1=NCCN1)C1=CC=CC=C1
103593,103602,DB00310,DB00797,66,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,C(C1=NCCN1)C1=CC=CC=C1
103613,103622,DB00584,DB00797,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,C(C1=NCCN1)C1=CC=CC=C1
103614,103623,DB01229,DB00797,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,C(C1=NCCN1)C1=CC=CC=C1
103615,103624,DB00177,DB00797,66,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,C(C1=NCCN1)C1=CC=CC=C1
103621,103630,DB00519,DB00797,66,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,C(C1=NCCN1)C1=CC=CC=C1
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103750,103759,DB00899,DB00796,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1
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103798,103807,DB01101,DB00796,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1
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103822,103831,DB01367,DB00790,66,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
103827,103836,DB09245,DB00790,66,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
103831,103840,DB00794,DB00790,66,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
103832,103841,DB01174,DB00790,66,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
103838,103847,DB00474,DB00790,66,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
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103843,103852,DB00706,DB00790,25,validation,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
103844,103853,DB00457,DB00790,25,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
103851,103860,DB01236,DB00790,25,validation,FCOC(C(F)(F)F)C(F)(F)F,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
103853,103862,DB00806,DB00790,66,validation,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
103864,103873,DB01261,DB00790,25,validation,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
103866,103875,DB08907,DB00790,60,validation,[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
103871,103880,DB00489,DB00790,25,validation,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
103876,103885,DB00521,DB00790,25,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
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103889,103898,DB08873,DB00790,8,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
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103901,103910,DB00708,DB00790,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
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103915,103924,DB00214,DB00790,25,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
103919,103928,DB00440,DB00790,60,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
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103926,103935,DB00524,DB00790,25,validation,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
103927,103936,DB09227,DB00790,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
103928,103937,DB00393,DB00790,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
103931,103940,DB00528,DB00790,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
103934,103943,DB00629,DB00790,66,validation,NC(N)=NN=CC1=C(Cl)C=CC=C1Cl,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
103936,103945,DB00966,DB00790,25,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
103938,103947,DB00796,DB00790,25,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
103939,103948,DB00727,DB00790,25,validation,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
103942,103951,DB09026,DB00790,60,validation,COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
103952,103961,DB01229,DB00790,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
103956,103965,DB00700,DB00790,60,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
103962,103971,DB01029,DB00790,25,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
103966,103975,DB00435,DB00790,25,validation,[N]=O,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
103973,103982,DB01349,DB00790,25,validation,CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
103978,103987,DB01119,DB00790,66,validation,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
103981,103990,DB00654,DB00790,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
103987,103996,DB01037,DB00325,66,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
104003,104012,DB01351,DB00325,66,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
104004,104013,DB00418,DB00325,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
104006,104015,DB01355,DB00325,66,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
104013,104022,DB01236,DB00325,25,validation,FCOC(C(F)(F)F)C(F)(F)F,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
104019,104028,DB00468,DB00325,66,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
104020,104029,DB01242,DB00325,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
104025,104034,DB00187,DB00325,25,validation,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
104026,104035,DB00195,DB00325,25,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
104028,104037,DB00203,DB00325,46,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
104037,104046,DB00622,DB00325,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
104039,104048,DB00477,DB00325,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
104047,104056,DB00486,DB00325,25,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
104050,104059,DB04841,DB00325,66,validation,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
104052,104061,DB00708,DB00325,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
104055,104064,DB01238,DB00325,66,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
104061,104070,DB00555,DB00325,66,validation,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
104069,104078,DB00232,DB00325,25,validation,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
104073,104082,DB09227,DB00325,66,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
104075,104084,DB01244,DB00325,66,validation,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
104079,104088,DB09232,DB00325,66,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
104083,104092,DB09235,DB00325,66,validation,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
104085,104094,DB00528,DB00325,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
104092,104101,DB00217,DB00325,66,validation,CN\C(NCC1=CC=CC=C1)=N/C,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
104093,104102,DB13783,DB00325,12,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
104098,104107,DB00631,DB00325,25,validation,[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
104101,104110,DB00922,DB00325,25,validation,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
104106,104115,DB00178,DB00325,25,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
104107,104116,DB01392,DB00325,34,validation,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
104109,104118,DB00250,DB00325,25,validation,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
104113,104122,DB01168,DB00692,66,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104114,104123,DB00805,DB00692,66,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104117,104126,DB01247,DB00692,66,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104119,104128,DB09244,DB00692,66,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104120,104129,DB00780,DB00692,66,validation,NNCCC1=CC=CC=C1,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104129,104138,DB01154,DB00692,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104134,104143,DB01351,DB00692,66,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104137,104146,DB00474,DB00692,66,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104139,104148,DB00599,DB00692,66,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104144,104153,DB01118,DB00692,25,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104146,104155,DB00806,DB00692,66,validation,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104152,104161,DB00571,DB00692,66,validation,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104153,104162,DB00335,DB00692,66,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104154,104163,DB09204,DB00692,25,validation,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104155,104164,DB00264,DB00692,66,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104159,104168,DB00195,DB00692,66,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104160,104169,DB00862,DB00692,46,validation,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104162,104171,DB00820,DB00692,46,validation,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104171,104180,DB00477,DB00692,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104177,104186,DB00206,DB00692,66,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104181,104190,DB00297,DB00692,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104184,104193,DB01159,DB00692,25,validation,FC(F)(F)C(Cl)Br,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104186,104195,DB01200,DB00692,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104198,104207,DB00217,DB00692,66,validation,CN\C(NCC1=CC=CC=C1)=N/C,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104200,104209,DB00629,DB00692,66,validation,NC(N)=NN=CC1=C(Cl)C=CC=C1Cl,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104206,104215,DB00350,DB00692,66,validation,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104207,104216,DB00584,DB00692,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104213,104222,DB00492,DB00692,66,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104216,104225,DB00435,DB00692,25,validation,[N]=O,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104221,104230,DB00212,DB00692,66,validation,[H][C@@](CC1=CC=CC=C1)(CS(=O)(=O)C(C)(C)C)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CC1CCCCC1)[C@@]([H])(O)[C@@]([H])(O)C1CC1,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104224,104233,DB00226,DB00692,66,validation,NC(N)=NCC1COC2(CCCCC2)O1,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104225,104234,DB01119,DB00692,66,validation,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104227,104236,DB09282,DB00692,66,validation,CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
104230,104239,DB01168,DB00691,66,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104235,104244,DB01116,DB00691,66,validation,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104236,104245,DB09244,DB00691,66,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104239,104248,DB01367,DB00691,66,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104242,104251,DB00752,DB00691,66,validation,NC1CC1C1=CC=CC=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104248,104257,DB00794,DB00691,66,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104253,104262,DB00418,DB00691,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104254,104263,DB00559,DB00691,66,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104260,104269,DB00706,DB00691,25,validation,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104262,104271,DB00346,DB00691,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104264,104273,DB00233,DB00691,34,validation,NC1=CC(O)=C(C=C1)C(O)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104267,104276,DB01236,DB00691,25,validation,FCOC(C(F)(F)F)C(F)(F)F,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104271,104280,DB06196,DB00691,34,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104272,104281,DB00936,DB00691,34,validation,OC(=O)C1=CC=CC=C1O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104278,104287,DB01261,DB00691,25,validation,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104286,104295,DB00612,DB00691,25,validation,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104287,104296,DB00187,DB00691,25,validation,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104291,104300,DB00195,DB00691,25,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104297,104306,DB06267,DB00691,46,validation,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104301,104310,DB00268,DB00691,25,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104304,104313,DB00381,DB00691,25,validation,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104321,104330,DB01002,DB00691,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104323,104332,DB00633,DB00691,25,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104330,104339,DB01325,DB00691,66,validation,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104340,104349,DB00217,DB00691,66,validation,CN\C(NCC1=CC=CC=C1)=N/C,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104345,104354,DB01282,DB00691,25,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104355,104364,DB00876,DB00691,25,validation,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104358,104367,DB00384,DB00691,25,validation,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104368,104377,DB00413,DB00691,25,validation,CCCN[C@H]1CCC2=C(C1)SC(N)=N2,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104371,104380,DB00178,DB00691,25,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104377,104386,DB01349,DB00691,25,validation,CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104382,104391,DB01119,DB00691,66,validation,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
104392,104401,DB01247,DB00381,66,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104394,104403,DB09244,DB00381,66,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104395,104404,DB00780,DB00381,66,validation,NNCCC1=CC=CC=C1,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104400,104409,DB09241,DB00381,66,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104407,104416,DB00607,DB00381,6,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=CC=CC=C12)C(O)=O,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104409,104418,DB01174,DB00381,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104411,104420,DB00238,DB00381,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104420,104429,DB00400,DB00381,25,validation,COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104422,104431,DB00599,DB00381,66,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104436,104445,DB00343,DB00381,25,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104439,104448,DB00227,DB00381,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104440,104449,DB00176,DB00381,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104441,104450,DB01242,DB00381,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104442,104451,DB00458,DB00381,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104458,104467,DB00203,DB00381,46,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104465,104474,DB00220,DB00381,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104469,104478,DB01167,DB00381,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104470,104479,DB09074,DB00381,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104476,104485,DB04855,DB00381,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104480,104489,DB01264,DB00381,5,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104487,104496,DB01072,DB00381,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104488,104497,DB06636,DB00381,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104513,104522,DB01099,DB00381,25,validation,NC1=C(F)C=NC(=O)N1,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104515,104524,DB01243,DB00381,25,validation,OC1=C(Cl)C=C(Cl)C2=C1N=CC=C2,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104519,104528,DB00681,DB00381,25,validation,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104533,104542,DB00239,DB00381,25,validation,ClC1=CC(Cl)=C(CO\N=C(/CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C=C1,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104534,104543,DB01041,DB00381,25,validation,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104540,104549,DB00708,DB00381,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104550,104559,DB01159,DB00381,25,validation,FC(F)(F)C(Cl)Br,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104560,104569,DB00714,DB00381,25,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104561,104570,DB09063,DB00381,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104563,104572,DB00310,DB00381,25,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104565,104574,DB09227,DB00381,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104567,104576,DB00217,DB00381,66,validation,CN\C(NCC1=CC=CC=C1)=N/C,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104581,104590,DB05271,DB00381,25,validation,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104585,104594,DB00178,DB00381,25,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104589,104598,DB00422,DB00381,34,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104594,104603,DB11093,DB00381,12,validation,[Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104600,104609,DB00326,DB00381,12,validation,[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104603,104612,DB08820,DB00381,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104605,104614,DB09048,DB00381,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104612,104621,DB00287,DB00381,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
104619,104628,DB01247,DB00528,66,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104625,104634,DB00614,DB00528,66,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104627,104636,DB00752,DB00528,66,validation,NC1CC1C1=CC=CC=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104638,104647,DB00312,DB00528,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104639,104648,DB00238,DB00528,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104641,104650,DB00673,DB00528,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104643,104652,DB01351,DB00528,6,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104644,104653,DB00418,DB00528,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104651,104660,DB00599,DB00528,6,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104661,104670,DB00254,DB00528,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104666,104675,DB00208,DB00528,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104678,104687,DB00619,DB00528,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104681,104690,DB01110,DB00528,25,validation,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104682,104691,DB00335,DB00528,66,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104685,104694,DB00373,DB00528,66,validation,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104686,104695,DB00521,DB00528,66,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104689,104698,DB01263,DB00528,9,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104691,104700,DB00203,DB00528,46,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104695,104704,DB06267,DB00528,46,validation,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104699,104708,DB08865,DB00528,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104706,104715,DB00243,DB00528,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104710,104719,DB04855,DB00528,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104715,104724,DB00188,DB00528,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104719,104728,DB00976,DB00528,9,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104721,104730,DB01072,DB00528,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104732,104741,DB00477,DB00528,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104734,104743,DB00381,DB00528,66,validation,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104736,104745,DB01188,DB00528,25,validation,CC1=CC(=O)N(O)C(=C1)C1CCCCC1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104737,104746,DB01141,DB00528,25,validation,CCCCCOC1=CC=C(C=C1)C1=CC(=NO1)C1=CC=C(C=C1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC(OS(O)(=O)=O)=C(O)C=C1)[C@H](O)CC(N)=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104742,104751,DB09031,DB00528,25,validation,CCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104743,104752,DB08943,DB00528,25,validation,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=C(Cl)C=CC=C1Cl,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104745,104754,DB00793,DB00528,25,validation,ClC1=CC(Cl)=C(Cl)C=C1OCC#CI,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104747,104756,DB00362,DB00528,25,validation,[H][C@@]12C[C@@H](O)CN1C(=O)[C@@]([H])(NC(=O)[C@H](C[C@@H](O)[C@@H](O)NC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@@H](C)O)NC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(OCCCCC)C=C1)[C@@H](C)O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104751,104760,DB00826,DB00528,25,validation,[H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@]4([H])O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC(=O)\C=C\[C@@]1([H])O2)O3,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104754,104763,DB09040,DB00528,25,validation,C[C@@H](N1CCC(=C)CC1)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104760,104769,DB01153,DB00528,25,validation,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CSC2=C1C=CC=C2Cl,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104765,104774,DB00639,DB00528,25,validation,ClC1=CC=C(CCC(CN2C=CN=C2)SC2=C(Cl)C=CC=C2Cl)C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104767,104776,DB01189,DB00528,25,validation,FC(F)OC(F)C(F)(F)F,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104772,104781,DB00297,DB00528,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104774,104783,DB01159,DB00528,25,validation,FC(F)(F)C(Cl)Br,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104784,104793,DB00714,DB00528,25,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104786,104795,DB00436,DB00528,66,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104805,104814,DB00492,DB00528,66,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104808,104817,DB08881,DB00528,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104817,104826,DB00247,DB00528,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104823,104832,DB11126,DB00528,12,validation,[Ca++].[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O.[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104824,104833,DB11348,DB00528,12,validation,[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
104837,104846,DB01168,DB00542,66,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O
104841,104850,DB01247,DB00542,66,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O
104849,104858,DB09241,DB00542,66,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O
104851,104860,DB01626,DB00542,66,validation,CN(CC#C)CC1=CC=CC=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O
104852,104861,DB01154,DB00542,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O
104854,104863,DB00794,DB00542,66,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O
104867,104876,DB00346,DB00542,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O
104869,104878,DB00233,DB00542,34,validation,NC1=CC(O)=C(C=C1)C(O)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O
104876,104885,DB06196,DB00542,34,validation,[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O
104877,104886,DB00936,DB00542,34,validation,OC(=O)C1=CC=CC=C1O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O
104881,104890,DB00861,DB00542,34,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O
104898,104907,DB00820,DB00542,46,validation,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O
104900,104909,DB06237,DB00542,46,validation,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O
104904,104913,DB00872,DB00542,25,validation,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O
104905,104914,DB00268,DB00542,25,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O
104910,104919,DB00681,DB00542,25,validation,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O
104915,104924,DB00295,DB00542,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O
104921,104930,DB01238,DB00542,66,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O
104922,104931,DB00679,DB00542,25,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O
104936,104945,DB01325,DB00542,66,validation,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O
104944,104953,DB00401,DB00542,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O
104945,104954,DB00528,DB00542,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O
104950,104959,DB01282,DB00542,25,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O
104959,104968,DB00876,DB00542,25,validation,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O
104962,104971,DB00177,DB00542,25,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O
104963,104972,DB00922,DB00542,25,validation,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O
104966,104975,DB09279,DB00542,25,validation,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O
104977,104986,DB00422,DB00542,34,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O
104983,104992,DB01119,DB00542,66,validation,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O
104996,105005,DB01367,DB00270,66,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
104997,105006,DB00614,DB00270,66,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
105002,105011,DB00615,DB00270,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
105019,105028,DB00400,DB00270,25,validation,COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
105025,105034,DB01254,DB00270,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
105035,105044,DB00738,DB00270,25,validation,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
105036,105045,DB01110,DB00270,25,validation,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
105039,105048,DB00187,DB00270,25,validation,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
105051,105060,DB00582,DB00270,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
105064,105073,DB09054,DB00270,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
105072,105081,DB08933,DB00270,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
105074,105083,DB01188,DB00270,25,validation,CC1=CC(=O)N(O)C(=C1)C1CCCCC1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
105076,105085,DB00525,DB00270,25,validation,CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
105077,105086,DB00520,DB00270,25,validation,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
105078,105087,DB02513,DB00270,25,validation,CC(C)C1=CC=C(C)C=C1O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
105080,105089,DB09031,DB00270,25,validation,CCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
105081,105090,DB08943,DB00270,25,validation,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=C(Cl)C=CC=C1Cl,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
105083,105092,DB00793,DB00270,25,validation,ClC1=CC(Cl)=C(Cl)C=C1OCC#CI,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
105084,105093,DB01099,DB00270,25,validation,NC1=C(F)C=NC(=O)N1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
105090,105099,DB00681,DB00270,25,validation,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
105101,105110,DB01091,DB00270,25,validation,CN(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=CC2=CC=CC=C12,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
105108,105117,DB09286,DB00270,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
105112,105121,DB00753,DB00270,25,validation,FC(F)OC(Cl)C(F)(F)F,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
105115,105124,DB00214,DB00270,25,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
105118,105127,DB00714,DB00270,25,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
105123,105132,DB09232,DB00270,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
105145,105154,DB00247,DB00270,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
105146,105155,DB13231,DB00270,12,validation,[Ca++].CC(O)C([O-])=O.CC(O)C([O-])=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
105147,105156,DB13142,DB00270,12,validation,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O[Ca]OC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CO,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
105148,105157,DB01164,DB00270,12,validation,[Cl-].[Cl-].[Ca++],COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
105158,105167,DB01119,DB00270,66,validation,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
105161,105170,DB09330,DB00270,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C
105170,105179,DB00780,DB00275,66,validation,NNCCC1=CC=CC=C1,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O
105174,105183,DB00752,DB00275,66,validation,NC1CC1C1=CC=CC=C1,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O
105176,105185,DB09245,DB00275,66,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O
105187,105196,DB01355,DB00275,66,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O
105191,105200,DB01118,DB00275,25,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O
105201,105210,DB00264,DB00275,25,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O
105202,105211,DB00187,DB00275,25,validation,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O
105205,105214,DB00203,DB00275,46,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O
105209,105218,DB06267,DB00275,46,validation,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O
105214,105223,DB00363,DB00275,25,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O
105215,105224,DB00477,DB00275,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O
105218,105227,DB01189,DB00275,25,validation,FC(F)OC(F)C(F)(F)F,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O
105221,105230,DB09286,DB00275,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O
105229,105238,DB00296,DB00275,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O
105234,105243,DB00214,DB00275,25,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O
105236,105245,DB01169,DB00275,25,validation,O=[As]O[As]=O,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O
105238,105247,DB00714,DB00275,25,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O
105240,105249,DB09227,DB00275,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O
105246,105255,DB01282,DB00275,25,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O
105248,105257,DB09112,DB00275,25,validation,ON=O,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O
105251,105260,DB01229,DB00275,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O
105254,105263,DB00700,DB00275,60,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O
105262,105271,DB06212,DB00275,60,validation,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O
105263,105272,DB09220,DB00275,66,validation,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O
105265,105274,DB01119,DB00275,66,validation,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O
105272,105281,DB01037,DB00584,66,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105279,105288,DB00614,DB00584,66,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105286,105295,DB01154,DB00584,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105289,105298,DB00564,DB00584,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105304,105313,DB01601,DB00584,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105305,105314,DB00421,DB00584,25,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105311,105320,DB00254,DB00584,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105315,105324,DB01236,DB00584,25,validation,FCOC(C(F)(F)F)C(F)(F)F,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105326,105335,DB00468,DB00584,66,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105328,105337,DB00619,DB00584,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105333,105342,DB08907,DB00584,60,validation,[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105343,105352,DB00521,DB00584,25,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105346,105355,DB00834,DB00584,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105360,105369,DB09074,DB00584,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105368,105377,DB01264,DB00584,5,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105370,105379,DB00270,DB00584,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105382,105391,DB01232,DB00584,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105385,105394,DB04868,DB00584,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105387,105396,DB00320,DB00584,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105391,105400,DB01041,DB00584,25,validation,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105395,105404,DB09286,DB00584,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105397,105406,DB00708,DB00584,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105402,105411,DB00297,DB00584,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105404,105413,DB00818,DB00584,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105405,105414,DB00575,DB00584,25,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105408,105417,DB00697,DB00584,66,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105409,105418,DB01159,DB00584,25,validation,FC(F)(F)C(Cl)Br,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105416,105425,DB00714,DB00584,25,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105419,105428,DB00232,DB00584,25,validation,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105421,105430,DB00310,DB00584,25,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105432,105441,DB01282,DB00584,25,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105434,105443,DB00275,DB00584,25,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105438,105447,DB00755,DB00584,25,validation,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105442,105451,DB01229,DB00584,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105459,105468,DB09073,DB00584,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105461,105470,DB00422,DB00584,34,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105463,105472,DB00212,DB00584,66,validation,[H][C@@](CC1=CC=CC=C1)(CS(=O)(=O)C(C)(C)C)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CC1CCCCC1)[C@@]([H])(O)[C@@]([H])(O)C1CC1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105469,105478,DB06212,DB00584,60,validation,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105478,105487,DB06792,DB00584,8,validation,[La+3].[La+3].[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
105481,105490,DB00182,DB00881,66,validation,CC(N)CC1=CC=CC=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105482,105491,DB01037,DB00881,66,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105489,105498,DB00614,DB00881,66,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105492,105501,DB09241,DB00881,66,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105496,105505,DB00564,DB00881,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105500,105509,DB00849,DB00881,66,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105501,105510,DB01351,DB00881,66,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105511,105520,DB00346,DB00881,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105516,105525,DB09543,DB00881,34,validation,COC(=O)C1=CC=CC=C1O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105524,105533,DB01088,DB00881,66,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105533,105542,DB00866,DB00881,66,validation,CC(C)NCC(O)COC1=CC=CC=C1CC=C,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105539,105548,DB00264,DB00881,25,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105548,105557,DB00484,DB00881,46,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105553,105562,DB00872,DB00881,25,validation,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105555,105564,DB00622,DB00881,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105559,105568,DB00381,DB00881,25,validation,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105567,105576,DB00206,DB00881,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105573,105582,DB00297,DB00881,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105574,105583,DB00296,DB00881,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105581,105590,DB01159,DB00881,25,validation,FC(F)(F)C(Cl)Br,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105586,105595,DB01169,DB00881,25,validation,O=[As]O[As]=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105589,105598,DB00880,DB00881,25,validation,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105590,105599,DB00774,DB00881,66,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105593,105602,DB00436,DB00881,25,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105595,105604,DB00524,DB00881,25,validation,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105597,105606,DB00393,DB00881,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105599,105608,DB00401,DB00881,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105615,105624,DB00722,DB00881,25,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105618,105627,DB00584,DB00881,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105622,105631,DB00384,DB00881,25,validation,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105623,105632,DB00177,DB00881,25,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105624,105633,DB00922,DB00881,25,validation,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105625,105634,DB00700,DB00881,60,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105627,105636,DB09279,DB00881,25,validation,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105645,105654,DB00212,DB00881,66,validation,[H][C@@](CC1=CC=CC=C1)(CS(=O)(=O)C(C)(C)C)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CC1CCCCC1)[C@@]([H])(O)[C@@]([H])(O)C1CC1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105649,105658,DB06212,DB00881,60,validation,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105650,105659,DB09220,DB00881,66,validation,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105654,105663,DB09282,DB00881,66,validation,CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O
105673,105682,DB00607,DB00622,6,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=CC=CC=C12)C(O)=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105683,105692,DB09280,DB00622,9,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105687,105696,DB00705,DB00622,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105688,105697,DB00590,DB00622,25,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105692,105701,DB00598,DB00622,25,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105699,105708,DB00932,DB00622,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105701,105710,DB08880,DB00622,5,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105704,105713,DB00227,DB00622,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105705,105714,DB00176,DB00622,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105709,105718,DB00715,DB00622,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105720,105729,DB00521,DB00622,25,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105723,105732,DB01263,DB00622,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105735,105744,DB01167,DB00622,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105740,105749,DB05521,DB00622,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105741,105750,DB00625,DB00622,8,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105747,105756,DB00224,DB00622,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105751,105760,DB09054,DB00622,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105752,105761,DB01072,DB00622,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105759,105768,DB00283,DB00622,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105764,105773,DB01232,DB00622,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105768,105777,DB00503,DB00622,5,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105769,105778,DB00381,DB00622,25,validation,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105775,105784,DB02513,DB00622,25,validation,CC(C)C1=CC=C(C)C=C1O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105776,105785,DB09041,DB00622,25,validation,OB1OCC2=CC(F)=CC=C12,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105790,105799,DB01007,DB00622,25,validation,ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105795,105804,DB01153,DB00622,25,validation,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CSC2=C1C=CC=C2Cl,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105796,105805,DB01034,DB00622,25,validation,CC=CCC=CCCC(=O)[C@H]1O[C@H]1C(N)=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105805,105814,DB09286,DB00622,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105806,105815,DB00206,DB00622,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105810,105819,DB00753,DB00622,25,validation,FC(F)OC(Cl)C(F)(F)F,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105817,105826,DB00696,DB00622,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105820,105829,DB01200,DB00622,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105821,105830,DB01253,DB00622,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105822,105831,DB08912,DB00622,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105824,105833,DB01182,DB00622,9,validation,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105825,105834,DB09063,DB00622,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105826,105835,DB00232,DB00622,25,validation,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105830,105839,DB00524,DB00622,25,validation,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105833,105842,DB01244,DB00622,25,validation,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105842,105851,DB09292,DB00622,25,validation,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105845,105854,DB09112,DB00622,25,validation,ON=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105852,105861,DB09279,DB00622,25,validation,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105857,105866,DB00178,DB00622,25,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105858,105867,DB00542,DB00622,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105863,105872,DB05219,DB00622,5,validation,OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105869,105878,DB13231,DB00622,12,validation,[Ca++].CC(O)C([O-])=O.CC(O)C([O-])=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105879,105888,DB00606,DB00622,66,validation,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105880,105889,DB06717,DB00622,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105881,105890,DB09220,DB00622,66,validation,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
105893,105902,DB01247,DB00876,66,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
105894,105903,DB01116,DB00876,66,validation,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
105901,105910,DB00752,DB00876,66,validation,NC1CC1C1=CC=CC=C1,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
105902,105911,DB09241,DB00876,66,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
105903,105912,DB09245,DB00876,66,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
105904,105913,DB01626,DB00876,66,validation,CN(CC#C)CC1=CC=CC=C1,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
105909,105918,DB00849,DB00876,66,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
105910,105919,DB01351,DB00876,66,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
105913,105922,DB00474,DB00876,66,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
105916,105925,DB00590,DB00876,25,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
105920,105929,DB00346,DB00876,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
105934,105943,DB00866,DB00876,66,validation,CC(C)NCC(O)COC1=CC=CC=C1CC=C,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
105940,105949,DB00612,DB00876,25,validation,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
105941,105950,DB00187,DB00876,25,validation,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
105942,105951,DB00373,DB00876,25,validation,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
105946,105955,DB00203,DB00876,46,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
105951,105960,DB00188,DB00876,25,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
105953,105962,DB00872,DB00876,25,validation,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
105955,105964,DB00622,DB00876,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
105957,105966,DB00477,DB00876,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
105969,105978,DB01238,DB00876,66,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
105970,105979,DB00679,DB00876,25,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
105972,105981,DB00296,DB00876,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
105973,105982,DB00818,DB00876,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
105975,105984,DB01002,DB00876,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
105988,105997,DB00436,DB00876,25,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
105991,106000,DB09227,DB00876,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
105993,106002,DB09232,DB00876,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
105994,106003,DB00401,DB00876,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
106005,106014,DB00325,DB00876,25,validation,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
106007,106016,DB00742,DB00876,25,validation,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
106010,106019,DB00631,DB00876,25,validation,[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
106011,106020,DB00350,DB00876,25,validation,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
106013,106022,DB01229,DB00876,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
106016,106025,DB00922,DB00876,25,validation,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
106020,106029,DB00800,DB00876,66,validation,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
106022,106031,DB00413,DB00876,25,validation,CCCN[C@H]1CCC2=C(C1)SC(N)=N2,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
106027,106036,DB01392,DB00876,34,validation,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
106030,106039,DB00869,DB00876,66,validation,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
106036,106045,DB04840,DB00876,66,validation,NC(=N)N1CCC2=CC=CC=C2C1,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O
106041,106050,DB00805,DB00606,66,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2
106045,106054,DB01116,DB00606,66,validation,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2
106052,106061,DB09241,DB00606,66,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2
106055,106064,DB00559,DB00606,66,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2
106063,106072,DB00343,DB00606,66,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2
106065,106074,DB00193,DB00606,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2
106092,106101,DB00206,DB00606,66,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2
106094,106103,DB06738,DB00606,25,validation,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2
106095,106104,DB00899,DB00606,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2
106096,106105,DB00652,DB00606,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2
106107,106116,DB00497,DB00606,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2
106126,106135,DB01275,DB00606,66,validation,NNC1=NN=CC2=CC=CC=C12,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2
106129,106138,DB00178,DB00606,66,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2
106132,106141,DB01392,DB00606,34,validation,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2
106139,106148,DB09282,DB00606,66,validation,CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2
106165,106174,DB00706,DB00350,25,validation,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1
106171,106180,DB00343,DB00350,25,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1
106173,106182,DB01242,DB00350,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1
106174,106183,DB00458,DB00350,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1
106175,106184,DB00335,DB00350,25,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1
106178,106187,DB00187,DB00350,25,validation,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1
106179,106188,DB00195,DB00350,25,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1
106180,106189,DB00862,DB00350,46,validation,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1
106183,106192,DB00484,DB00350,46,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1
106190,106199,DB00268,DB00350,25,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1
106200,106209,DB09286,DB00350,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1
106201,106210,DB00206,DB00350,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1
106209,106218,DB00818,DB00350,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1
106217,106226,DB00232,DB00350,25,validation,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1
106224,106233,DB01282,DB00350,25,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1
106226,106235,DB00325,DB00350,25,validation,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1
106231,106240,DB00177,DB00350,25,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1
106234,106243,DB09279,DB00350,25,validation,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1
106245,106254,DB00805,DB01029,66,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106246,106255,DB00182,DB01029,66,validation,CC(N)CC1=CC=CC=C1,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106251,106260,DB01367,DB01029,66,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106254,106263,DB00752,DB01029,66,validation,NC1CC1C1=CC=CC=C1,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106261,106270,DB00564,DB01029,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106264,106273,DB00312,DB01029,66,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106269,106278,DB00418,DB01029,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106270,106279,DB00474,DB01029,66,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106272,106281,DB00599,DB01029,66,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106273,106282,DB00705,DB01029,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106274,106283,DB00590,DB01029,25,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106286,106295,DB08816,DB01029,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106287,106296,DB00208,DB01029,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106294,106303,DB00227,DB01029,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106295,106304,DB00176,DB01029,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106297,106306,DB00458,DB01029,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106305,106314,DB00866,DB01029,66,validation,CC(C)NCC(O)COC1=CC=CC=C1CC=C,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106311,106320,DB00187,DB01029,25,validation,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106314,106323,DB00195,DB01029,25,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106320,106329,DB06237,DB01029,46,validation,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106324,106333,DB12332,DB01029,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106326,106335,DB01026,DB01029,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106331,106340,DB00872,DB01029,25,validation,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106334,106343,DB05812,DB01029,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106341,106350,DB00381,DB01029,25,validation,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106349,106358,DB00753,DB01029,25,validation,FC(F)OC(Cl)C(F)(F)F,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106353,106362,DB00296,DB01029,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106355,106364,DB01002,DB01029,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106356,106365,DB00323,DB01029,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106365,106374,DB01200,DB01029,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106367,106376,DB01259,DB01029,5,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106375,106384,DB01021,DB01029,66,validation,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106377,106386,DB00774,DB01029,66,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106379,106388,DB00436,DB01029,25,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106381,106390,DB00524,DB01029,25,validation,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106382,106391,DB09227,DB01029,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106384,106393,DB09232,DB01029,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106386,106395,DB00528,DB01029,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106388,106397,DB00217,DB01029,66,validation,CN\C(NCC1=CC=CC=C1)=N/C,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106397,106406,DB00796,DB01029,25,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106401,106410,DB00325,DB01029,25,validation,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106404,106413,DB09112,DB01029,25,validation,ON=O,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106407,106416,DB00631,DB01029,25,validation,[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106410,106419,DB00594,DB01029,25,validation,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106411,106420,DB00384,DB01029,25,validation,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106412,106421,DB00177,DB01029,25,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106428,106437,DB01101,DB01029,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106429,106438,DB00322,DB01029,5,validation,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106432,106441,DB05219,DB01029,5,validation,OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106438,106447,DB00247,DB01029,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106442,106451,DB00226,DB01029,66,validation,NC(N)=NCC1COC2(CCCCC2)O1,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106443,106452,DB01119,DB01029,66,validation,CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106446,106455,DB00654,DB01029,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
106450,106459,DB01168,DB01023,66,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106457,106466,DB00780,DB01023,66,validation,NNCCC1=CC=CC=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106460,106469,DB00614,DB01023,66,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106463,106472,DB09241,DB01023,66,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106468,106477,DB01045,DB01023,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106479,106488,DB00418,DB01023,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106481,106490,DB00474,DB01023,66,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106488,106497,DB00590,DB01023,25,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106495,106504,DB00254,DB01023,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106500,106509,DB00806,DB01023,66,validation,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106502,106511,DB00208,DB01023,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106508,106517,DB00227,DB01023,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106514,106523,DB00619,DB01023,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106515,106524,DB00263,DB01023,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106527,106536,DB00187,DB01023,25,validation,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106533,106542,DB00862,DB01023,46,validation,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106545,106554,DB01167,DB01023,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106550,106559,DB01211,DB01023,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106552,106561,DB04855,DB01023,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106553,106562,DB05521,DB01023,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106554,106563,DB00625,DB01023,8,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106566,106575,DB00199,DB01023,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106574,106583,DB00363,DB01023,25,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106581,106590,DB01188,DB01023,25,validation,CC1=CC(=O)N(O)C(=C1)C1CCCCC1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106582,106591,DB01141,DB01023,25,validation,CCCCCOC1=CC=C(C=C1)C1=CC(=NO1)C1=CC=C(C=C1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC(OS(O)(=O)=O)=C(O)C=C1)[C@H](O)CC(N)=O,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106583,106592,DB00525,DB01023,25,validation,CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106586,106595,DB09041,DB01023,25,validation,OB1OCC2=CC(F)=CC=C12,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106587,106596,DB09031,DB01023,25,validation,CCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106591,106600,DB01099,DB01023,25,validation,NC1=C(F)C=NC(=O)N1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106595,106604,DB01422,DB01023,25,validation,OC1=C2N=CC=CC2=C(C=C1)[N+]([O-])=O,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106596,106605,DB00826,DB01023,25,validation,[H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@]4([H])O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC(=O)\C=C\[C@@]1([H])O2)O3,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106604,106613,DB00877,DB01023,25,validation,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106607,106616,DB08958,DB01023,25,validation,CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106610,106619,DB00639,DB01023,25,validation,ClC1=CC=C(CCC(CN2C=CN=C2)SC2=C(Cl)C=CC=C2Cl)C=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106611,106620,DB00239,DB01023,25,validation,ClC1=CC(Cl)=C(CO\N=C(/CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106612,106621,DB01041,DB01023,25,validation,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106613,106622,DB01189,DB01023,25,validation,FC(F)OC(F)C(F)(F)F,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106617,106626,DB00206,DB01023,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106618,106627,DB00708,DB01023,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106623,106632,DB01238,DB01023,66,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106624,106633,DB00297,DB01023,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106629,106638,DB00633,DB01023,25,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106643,106652,DB08912,DB01023,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106644,106653,DB01169,DB01023,25,validation,O=[As]O[As]=O,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106646,106655,DB00999,DB01023,25,validation,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106652,106661,DB00436,DB01023,25,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106653,106662,DB00310,DB01023,25,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106654,106663,DB01321,DB01023,5,validation,CO[C@H]1[C@H](OC(=O)C)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)CC(C)C)[C@](C)(O)C2)[C@H](N(C)C)[C@H]1O,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106664,106673,DB00629,DB01023,66,validation,NC(N)=NN=CC1=C(Cl)C=CC=C1Cl,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106667,106676,DB09292,DB01023,25,validation,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106669,106678,DB01282,DB01023,25,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106689,106698,DB00700,DB01023,25,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106692,106701,DB00800,DB01023,66,validation,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106693,106702,DB00492,DB01023,25,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106694,106703,DB00797,DB01023,66,validation,C(C1=NCCN1)C1=CC=CC=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106697,106706,DB00692,DB01023,66,validation,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106703,106712,DB00542,DB01023,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106709,106718,DB00422,DB01023,34,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106724,106733,DB02703,DB01023,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106735,106744,DB00905,DB01023,66,validation,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
106745,106754,DB01116,DB00374,66,validation,O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1
106749,106758,DB01367,DB00374,66,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1
106750,106759,DB00614,DB00374,66,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1
106754,106763,DB09245,DB00374,66,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1
106757,106766,DB01045,DB00374,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1
106760,106769,DB00794,DB00374,8,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1
106767,106776,DB00705,DB00374,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1
106768,106777,DB00590,DB00374,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1
106771,106780,DB08994,DB00374,25,validation,OCCN(CCO)C1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1
106774,106783,DB00806,DB00374,66,validation,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1
106784,106793,DB01095,DB00374,5,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1
106793,106802,DB00820,DB00374,46,validation,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1
106794,106803,DB00484,DB00374,46,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1
106798,106807,DB00582,DB00374,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1
106805,106814,DB00224,DB00374,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1
106807,106816,DB00091,DB00374,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1
106810,106819,DB00338,DB00374,5,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1
106813,106822,DB00313,DB00374,5,validation,CCCC(CCC)C(O)=O,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1
106816,106825,DB00898,DB00374,1,validation,CCO,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1
106818,106827,DB00214,DB00374,66,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1
106819,106828,DB08912,DB00374,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1
106833,106842,DB00178,DB00374,66,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1
106835,106844,DB00544,DB00374,5,validation,FC1=CNC(=O)NC1=O,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1
106838,106847,DB01392,DB00374,34,validation,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1
106839,106848,DB00422,DB00374,34,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1
106847,106856,DB04840,DB00374,66,validation,NC(=N)N1CCC2=CC=CC=C2C1,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1
106848,106857,DB09282,DB00374,66,validation,CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1
106851,106860,DB00805,DB00177,66,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O
106857,106866,DB01367,DB00177,66,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O
106858,106867,DB00614,DB00177,66,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O
106861,106870,DB09245,DB00177,66,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O
106867,106876,DB00794,DB00177,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O
106868,106877,DB01174,DB00177,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O
106879,106888,DB00706,DB00177,25,validation,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O
106884,106893,DB00806,DB00177,66,validation,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O
106885,106894,DB08816,DB00177,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O
106886,106895,DB00208,DB00177,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O
106895,106904,DB00458,DB00177,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O
106903,106912,DB00834,DB00177,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O
106907,106916,DB00484,DB00177,46,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O
106911,106920,DB00582,DB00177,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O
106912,106921,DB12332,DB00177,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O
106919,106928,DB00268,DB00177,25,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O
106920,106929,DB00622,DB00177,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O
106923,106932,DB00338,DB00177,5,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O
106926,106935,DB00681,DB00177,25,validation,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O
106930,106939,DB09286,DB00177,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O
106935,106944,DB00679,DB00177,25,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O
106946,106955,DB09063,DB00177,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O
106947,106956,DB09227,DB00177,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O
106953,106962,DB01282,DB00177,25,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O
106959,106968,DB05271,DB00177,25,validation,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O
106976,106985,DB09282,DB00177,66,validation,CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O
106979,106988,DB00805,DB00457,66,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1
106985,106994,DB01171,DB00457,66,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1
106994,107003,DB01174,DB00457,66,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1
106998,107007,DB00418,DB00457,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1
107002,107011,DB00599,DB00457,66,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1
107007,107016,DB01136,DB00457,73,validation,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1
107017,107026,DB01297,DB00457,73,validation,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1
107023,107032,DB01193,DB00457,73,validation,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1
107025,107034,DB00264,DB00457,73,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1
107040,107049,DB00203,DB00457,66,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1
107053,107062,DB00381,DB00457,25,validation,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1
107062,107071,DB00899,DB00457,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1
107066,107075,DB00297,DB00457,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1
107067,107076,DB00296,DB00457,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1
107071,107080,DB01159,DB00457,25,validation,FC(F)(F)C(Cl)Br,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1
107077,107086,DB00436,DB00457,25,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1
107086,107095,DB01282,DB00457,25,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1
107091,107100,DB00631,DB00457,25,validation,[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1
107095,107104,DB00177,DB00457,25,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1
107108,107117,DB06210,DB00457,9,validation,CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1
107109,107118,DB01168,DB01626,66,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,CN(CC#C)CC1=CC=CC=C1
107119,107128,DB09245,DB01626,66,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CN(CC#C)CC1=CC=CC=C1
107125,107134,DB01420,DB01626,25,validation,[H][C@@]12CC[C@H](OC(=O)CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CN(CC#C)CC1=CC=CC=C1
107127,107136,DB00468,DB01626,66,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CN(CC#C)CC1=CC=CC=C1
107129,107138,DB00862,DB01626,46,validation,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1,CN(CC#C)CC1=CC=CC=C1
107131,107140,DB00820,DB01626,46,validation,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1,CN(CC#C)CC1=CC=CC=C1
107132,107141,DB06237,DB01626,46,validation,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1,CN(CC#C)CC1=CC=CC=C1
107133,107142,DB06267,DB01626,46,validation,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C,CN(CC#C)CC1=CC=CC=C1
107147,107156,DB00494,DB01626,25,validation,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N,CN(CC#C)CC1=CC=CC=C1
107150,107159,DB00844,DB01626,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,CN(CC#C)CC1=CC=CC=C1
107153,107162,DB00647,DB01626,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,CN(CC#C)CC1=CC=CC=C1
107156,107165,DB00968,DB01626,29,validation,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O,CN(CC#C)CC1=CC=CC=C1
107157,107166,DB13783,DB01626,12,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,CN(CC#C)CC1=CC=CC=C1
107159,107168,DB01392,DB01626,34,validation,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,CN(CC#C)CC1=CC=CC=C1
107160,107169,DB00422,DB01626,34,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,CN(CC#C)CC1=CC=CC=C1
107167,107176,DB00182,DB00869,66,validation,CC(N)CC1=CC=CC=C1,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107172,107181,DB00780,DB00869,66,validation,NNCCC1=CC=CC=C1,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107174,107183,DB01367,DB00869,66,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107195,107204,DB00590,DB00869,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107196,107205,DB00457,DB00869,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107214,107223,DB00936,DB00869,25,validation,OC(=O)C1=CC=CC=C1O,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107220,107229,DB00861,DB00869,25,validation,OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107221,107230,DB00468,DB00869,66,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107228,107237,DB01241,DB00869,5,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107229,107238,DB01095,DB00869,5,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107233,107242,DB00571,DB00869,66,validation,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107243,107252,DB00862,DB00869,46,validation,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107246,107255,DB00484,DB00869,46,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107252,107261,DB08865,DB00869,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107253,107262,DB00648,DB00869,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107257,107266,DB12332,DB00869,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107258,107267,DB00257,DB00869,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107262,107271,DB00246,DB00869,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107264,107273,DB05521,DB00869,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107268,107277,DB01264,DB00869,5,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107275,107284,DB01072,DB00869,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107276,107285,DB06636,DB00869,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107279,107288,DB00091,DB00869,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107280,107289,DB00283,DB00869,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107287,107296,DB04868,DB00869,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107294,107303,DB00206,DB00869,66,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107298,107307,DB00214,DB00869,66,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107305,107314,DB00436,DB00869,66,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107307,107316,DB00524,DB00869,66,validation,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107310,107319,DB00528,DB00869,66,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107313,107322,DB00629,DB00869,66,validation,NC(N)=NN=CC1=C(Cl)C=CC=C1Cl,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107315,107324,DB00796,DB00869,66,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107318,107327,DB00722,DB00869,66,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107324,107333,DB00492,DB00869,66,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107328,107337,DB00692,DB00869,66,validation,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107330,107339,DB00790,DB00869,66,validation,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107334,107343,DB08881,DB00869,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107347,107356,DB00819,DB00869,25,validation,CC(=O)NC1=NN=C(S1)S(N)(=O)=O,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107349,107358,DB02703,DB00869,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107357,107366,DB00654,DB00869,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
107363,107372,DB00182,DB00800,66,validation,CC(N)CC1=CC=CC=C1,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12
107364,107373,DB01037,DB00800,66,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12
107368,107377,DB00780,DB00800,66,validation,NNCCC1=CC=CC=C1,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12
107371,107380,DB00614,DB00800,66,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12
107382,107391,DB01351,DB00800,66,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12
107410,107419,DB00484,DB00800,46,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12
107413,107422,DB00188,DB00800,25,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12
107429,107438,DB00691,DB00800,66,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12
107432,107441,DB00774,DB00800,66,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12
107434,107443,DB00310,DB00800,66,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12
107438,107447,DB09232,DB00800,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12
107443,107452,DB00629,DB00800,66,validation,NC(N)=NN=CC1=C(Cl)C=CC=C1Cl,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12
107451,107460,DB00350,DB00800,66,validation,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12
107473,107482,DB00287,DB00800,66,validation,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12
107475,107484,DB00805,DB09241,78,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1
107477,107486,DB01037,DB09241,78,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1
107484,107493,DB00908,DB09241,9,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1
107490,107499,DB01370,DB09241,0,validation,[Al],[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1
107497,107506,DB01390,DB09241,0,validation,[Na+].OC([O-])=O,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1
107499,107508,DB00564,DB09241,25,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1
107502,107511,DB00370,DB09241,78,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1
107504,107513,DB00321,DB09241,78,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1
107519,107528,DB01151,DB09241,78,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1
107521,107530,DB01242,DB09241,78,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1
107522,107531,DB00458,DB09241,78,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1
107525,107534,DB01104,DB09241,78,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1
107528,107537,DB06700,DB09241,78,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1
107529,107538,DB04896,DB09241,78,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1
107534,107543,DB00656,DB09241,78,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1
107538,107547,DB01192,DB09241,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1
107540,107549,DB00490,DB09241,78,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1
107554,107563,DB00205,DB09241,9,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1
107558,107567,DB00250,DB09241,9,validation,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1
107563,107572,DB00182,DB00514,78,validation,CC(N)CC1=CC=CC=C1,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107565,107574,DB01247,DB00514,78,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107580,107589,DB00564,DB00514,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107584,107593,DB00238,DB00514,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107589,107598,DB09280,DB00514,9,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107596,107605,DB01254,DB00514,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107599,107608,DB09167,DB00514,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107604,107613,DB00446,DB00514,5,validation,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107605,107614,DB00208,DB00514,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107606,107615,DB08880,DB00514,5,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107623,107632,DB00715,DB00514,78,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107624,107633,DB01149,DB00514,78,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107631,107640,DB01095,DB00514,5,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107638,107647,DB00285,DB00514,78,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107640,107649,DB00195,DB00514,5,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107641,107650,DB00834,DB00514,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107645,107654,DB00333,DB00514,25,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107647,107656,DB00220,DB00514,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107648,107657,DB08865,DB00514,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107651,107660,DB00582,DB00514,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107657,107666,DB01026,DB00514,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107659,107668,DB00502,DB00514,5,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107668,107677,DB01264,DB00514,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107669,107678,DB00188,DB00514,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107673,107682,DB09065,DB00514,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107676,107685,DB09054,DB00514,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107688,107697,DB00349,DB00514,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107690,107699,DB00622,DB00514,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107697,107706,DB08873,DB00514,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107699,107708,DB00363,DB00514,5,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107705,107714,DB08893,DB00514,5,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107707,107716,DB00169,DB00514,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107716,107725,DB09068,DB00514,25,validation,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107728,107737,DB00440,DB00514,5,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107731,107740,DB00889,DB00514,78,validation,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107736,107745,DB00678,DB00514,5,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107745,107754,DB06290,DB00514,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107757,107766,DB00377,DB00514,78,validation,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107759,107768,DB04839,DB00514,8,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
107763,107772,DB01247,DB09167,78,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12
107765,107774,DB00780,DB09167,78,validation,NNCCC1=CC=CC=C1,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12
107767,107776,DB00752,DB09167,78,validation,NC1CC1C1=CC=CC=C1,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12
107768,107777,DB09245,DB09167,78,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12
107770,107779,DB01154,DB09167,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12
107772,107781,DB00794,DB09167,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12
107773,107782,DB01174,DB09167,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12
107785,107794,DB00278,DB09167,9,validation,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12
107787,107796,DB09075,DB09167,9,validation,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12
107788,107797,DB06695,DB09167,9,validation,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12
107801,107810,DB08918,DB09167,9,validation,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12
107802,107811,DB06700,DB09167,9,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12
107809,107818,DB05521,DB09167,9,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12
107812,107821,DB01156,DB09167,5,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12
107815,107824,DB00313,DB09167,9,validation,CCCC(CCC)C(O)=O,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12
107816,107825,DB01356,DB09167,21,validation,[Li+],CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12
107819,107828,DB00691,DB09167,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12
107821,107830,DB01340,DB09167,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12
107831,107840,DB08881,DB09167,31,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12
107847,107856,DB09244,DB00561,61,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,CCN1CC(CCN2CCOCC2)C(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
107860,107869,DB01037,DB06701,61,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,COC(=O)[C@@H]([C@H]1CCCCN1)C1=CC=CC=C1
107871,107880,DB09245,DB06701,61,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,COC(=O)[C@@H]([C@H]1CCCCN1)C1=CC=CC=C1
107872,107881,DB01626,DB06701,61,validation,CN(CC#C)CC1=CC=CC=C1,COC(=O)[C@@H]([C@H]1CCCCN1)C1=CC=CC=C1
107874,107883,DB03754,DB06701,1,validation,NC(CO)(CO)CO,COC(=O)[C@@H]([C@H]1CCCCN1)C1=CC=CC=C1
107881,107890,DB01377,DB06701,1,validation,O=[Mg],COC(=O)[C@@H]([C@H]1CCCCN1)C1=CC=CC=C1
107890,107899,DB00751,DB06701,1,validation,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21,COC(=O)[C@@H]([C@H]1CCCCN1)C1=CC=CC=C1
107891,107900,DB00208,DB06701,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,COC(=O)[C@@H]([C@H]1CCCCN1)C1=CC=CC=C1
107895,107904,DB00608,DB06701,5,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,COC(=O)[C@@H]([C@H]1CCCCN1)C1=CC=CC=C1
107898,107907,DB00215,DB06701,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,COC(=O)[C@@H]([C@H]1CCCCN1)C1=CC=CC=C1
107908,107917,DB00243,DB06701,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,COC(=O)[C@@H]([C@H]1CCCCN1)C1=CC=CC=C1
107914,107923,DB04855,DB06701,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,COC(=O)[C@@H]([C@H]1CCCCN1)C1=CC=CC=C1
107918,107927,DB01264,DB06701,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,COC(=O)[C@@H]([C@H]1CCCCN1)C1=CC=CC=C1
107927,107936,DB09291,DB06701,5,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,COC(=O)[C@@H]([C@H]1CCCCN1)C1=CC=CC=C1
107933,107942,DB00622,DB06701,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,COC(=O)[C@@H]([C@H]1CCCCN1)C1=CC=CC=C1
107936,107945,DB01129,DB06701,1,validation,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1,COC(=O)[C@@H]([C@H]1CCCCN1)C1=CC=CC=C1
107948,107957,DB00334,DB06701,1,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,COC(=O)[C@@H]([C@H]1CCCCN1)C1=CC=CC=C1
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107955,107964,DB00585,DB06701,1,validation,CNC(NCCSCC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O,COC(=O)[C@@H]([C@H]1CCCCN1)C1=CC=CC=C1
107960,107969,DB01247,DB00723,61,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,COC1=CC(C(O)C(C)N)=C(OC)C=C1
107962,107971,DB00780,DB00723,61,validation,NNCCC1=CC=CC=C1,COC1=CC(C(O)C(C)N)=C(OC)C=C1
107972,107981,DB00706,DB00723,41,validation,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O,COC1=CC(C(O)C(C)N)=C(OC)C=C1
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108025,108034,DB00752,DB00610,61,validation,NC1CC1C1=CC=CC=C1,C[C@H](N)[C@H](O)C1=CC(O)=CC=C1
108026,108035,DB09241,DB00610,61,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,C[C@H](N)[C@H](O)C1=CC(O)=CC=C1
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108065,108074,DB00368,DB00610,25,validation,NC[C@H](O)C1=CC(O)=C(O)C=C1,C[C@H](N)[C@H](O)C1=CC(O)=CC=C1
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108075,108084,DB01037,DB06764,61,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,C1CN=C(N1)C1CCCC2=CC=CC=C12
108077,108086,DB09244,DB06764,61,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,C1CN=C(N1)C1CCCC2=CC=CC=C12
108078,108087,DB00780,DB06764,61,validation,NNCCC1=CC=CC=C1,C1CN=C(N1)C1CCCC2=CC=CC=C12
108080,108089,DB01367,DB06764,61,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,C1CN=C(N1)C1CCCC2=CC=CC=C12
108096,108105,DB00935,DB06764,25,validation,CC1=CC(=C(O)C(C)=C1CC1=NCCN1)C(C)(C)C,C1CN=C(N1)C1CCCC2=CC=CC=C12
108097,108106,DB01577,DB06764,25,validation,CN[C@@H](C)CC1=CC=CC=C1,C1CN=C(N1)C1CCCC2=CC=CC=C12
108101,108110,DB01288,DB06764,25,validation,CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1,C1CN=C(N1)C1CCCC2=CC=CC=C12
108106,108115,DB09042,DB06764,61,validation,CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O,C1CN=C(N1)C1CCCC2=CC=CC=C12
108111,108120,DB00610,DB06764,25,validation,C[C@H](N)[C@H](O)C1=CC(O)=CC=C1,C1CN=C(N1)C1CCCC2=CC=CC=C12
108114,108123,DB00988,DB06764,25,validation,NCCC1=CC(O)=C(O)C=C1,C1CN=C(N1)C1CCCC2=CC=CC=C12
108117,108126,DB01366,DB06764,25,validation,CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,C1CN=C(N1)C1CCCC2=CC=CC=C12
108118,108127,DB01168,DB00211,61,validation,CNNCC1=CC=C(C=C1)C(=O)NC(C)C,COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1
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108127,108136,DB00614,DB00211,61,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1
108138,108147,DB00346,DB00211,41,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1
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108175,108184,DB04846,DB00211,51,validation,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O,COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1
108179,108188,DB00373,DB00211,51,validation,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1,COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1
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108186,108195,DB00470,DB00211,80,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1
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108189,108198,DB00353,DB00211,61,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1
108191,108200,DB01200,DB00211,61,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1
108196,108205,DB09042,DB00211,61,validation,CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O,COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1
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108204,108213,DB00182,DB00388,25,validation,CC(N)CC1=CC=CC=C1,CNC[C@H](O)C1=CC(O)=CC=C1
108209,108218,DB01171,DB00388,61,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,CNC[C@H](O)C1=CC(O)=CC=C1
108212,108221,DB00752,DB00388,61,validation,NC1CC1C1=CC=CC=C1,CNC[C@H](O)C1=CC(O)=CC=C1
108215,108224,DB01626,DB00388,61,validation,CN(CC#C)CC1=CC=CC=C1,CNC[C@H](O)C1=CC(O)=CC=C1
108218,108227,DB00706,DB00388,41,validation,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O,CNC[C@H](O)C1=CC(O)=CC=C1
108228,108237,DB00321,DB00388,85,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CNC[C@H](O)C1=CC(O)=CC=C1
108236,108245,DB00540,DB00388,85,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CNC[C@H](O)C1=CC(O)=CC=C1
108245,108254,DB00289,DB00388,61,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CNC[C@H](O)C1=CC(O)=CC=C1
108247,108256,DB00470,DB00388,80,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CNC[C@H](O)C1=CC(O)=CC=C1
108249,108258,DB00696,DB00388,61,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,CNC[C@H](O)C1=CC(O)=CC=C1
108252,108261,DB01200,DB00388,61,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CNC[C@H](O)C1=CC(O)=CC=C1
108257,108266,DB09042,DB00388,61,validation,CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O,CNC[C@H](O)C1=CC(O)=CC=C1
108259,108268,DB00211,DB00388,25,validation,COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1,CNC[C@H](O)C1=CC(O)=CC=C1
108264,108273,DB00483,DB01396,49,validation,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108265,108274,DB01338,DB01396,49,validation,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108266,108275,DB01337,DB01396,49,validation,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108277,108286,DB01201,DB01396,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108278,108287,DB00673,DB01396,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108285,108294,DB01136,DB01396,51,validation,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108289,108298,DB01250,DB01396,8,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108298,108307,DB01149,DB01396,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108307,108316,DB01578,DB01396,8,validation,[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(C=O)N=C(O)C1=C(I)C(N=C(C)O)=C(I)C(N(C)C(C)=O)=C1I,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108309,108318,DB00955,DB01396,8,validation,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108316,108325,DB00571,DB01396,51,validation,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108317,108326,DB00335,DB01396,51,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108335,108344,DB01359,DB01396,51,validation,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108339,108348,DB01263,DB01396,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108341,108350,DB00196,DB01396,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108344,108353,DB00648,DB01396,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108345,108354,DB00582,DB01396,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108355,108364,DB01264,DB01396,5,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108360,108369,DB09054,DB01396,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108361,108370,DB01072,DB01396,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108362,108371,DB06636,DB01396,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108364,108373,DB00091,DB01396,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108369,108378,DB01232,DB01396,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108372,108381,DB00207,DB01396,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108377,108386,DB00206,DB01396,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108384,108393,DB01245,DB01396,49,validation,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108385,108394,DB01010,DB01396,50,validation,CC[N+](C)(C)C1=CC(O)=CC=C1,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108396,108405,DB01324,DB01396,25,validation,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108397,108406,DB00232,DB01396,25,validation,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108401,108410,DB00524,DB01396,25,validation,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108403,108412,DB00966,DB01396,9,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108406,108415,DB00700,DB01396,12,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108411,108420,DB06290,DB01396,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108417,108426,DB00258,DB01396,49,validation,[Ca++].CC([O-])=O.CC([O-])=O,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108425,108434,DB02703,DB01396,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108427,108436,DB00910,DB01396,49,validation,[H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108431,108440,DB01575,DB01396,8,validation,O.O.[Al+3].[Al+3].[O-][Si]([O-])([O-])O[Si]([O-])([O-])[O-],[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108434,108443,DB01135,DB01396,49,validation,[Cl-].[Cl-].COC1=CC(C[C@@H]2C3=C(OC)C(OC)=C(OC)C=C3CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCC3=C([C@@H]2CC2=CC(OC)=C(OC)C(OC)=C2)C(OC)=C(OC)C(OC)=C3)=CC(OC)=C1OC,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
108449,108458,DB00598,DB00511,51,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1
108453,108462,DB00661,DB00511,50,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1
108456,108465,DB00343,DB00511,50,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1
108464,108473,DB06696,DB00511,8,validation,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1
108465,108474,DB01578,DB00511,8,validation,[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(C=O)N=C(O)C1=C(I)C(N=C(C)O)=C(I)C(N(C)C(C)=O)=C1I,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1
108469,108478,DB00452,DB00511,8,validation,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1
108473,108482,DB00866,DB00511,51,validation,CC(C)NCC(O)COC1=CC=CC=C1CC=C,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1
108478,108487,DB00489,DB00511,51,validation,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1
108488,108497,DB00612,DB00511,51,validation,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1
108494,108503,DB01203,DB00511,51,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1
108495,108504,DB01167,DB00511,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1
108497,108506,DB00976,DB00511,9,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1
108500,108509,DB00207,DB00511,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1
108502,108511,DB06715,DB00511,9,validation,[K+].[I-],[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1
108505,108514,DB00206,DB00511,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1
108507,108516,DB00391,DB00511,25,validation,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1
108516,108525,DB00999,DB00511,25,validation,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1
108517,108526,DB01021,DB00511,25,validation,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1
108521,108530,DB01324,DB00511,25,validation,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1
108530,108539,DB00384,DB00511,12,validation,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1
108532,108541,DB01611,DB00511,9,validation,CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1
108533,108542,DB00613,DB00511,9,validation,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1
108546,108555,DB00910,DB00511,49,validation,[H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1
108550,108559,DB01135,DB00511,49,validation,[Cl-].[Cl-].COC1=CC(C[C@@H]2C3=C(OC)C(OC)=C(OC)C=C3CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCC3=C([C@@H]2CC2=CC(OC)=C(OC)C(OC)=C2)C(OC)=C(OC)C(OC)=C3)=CC(OC)=C1OC,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1
108557,108566,DB01339,DB01092,49,validation,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CCCCC1)[N+]1(C)CCCCC1,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
108565,108574,DB00598,DB01092,51,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
108567,108576,DB01118,DB01092,9,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
108569,108578,DB00661,DB01092,50,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
108572,108581,DB00244,DB01092,8,validation,NC1=CC(C(O)=O)=C(O)C=C1,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
108583,108592,DB01421,DB01092,8,validation,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
108584,108593,DB00955,DB01092,8,validation,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
108588,108597,DB01297,DB01092,51,validation,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
108590,108599,DB00866,DB01092,51,validation,CC(C)NCC(O)COC1=CC=CC=C1CC=C,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
108596,108605,DB00264,DB01092,51,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
108601,108610,DB08807,DB01092,51,validation,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
108607,108616,DB00373,DB01092,51,validation,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
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108754,108763,DB01325,DB01078,25,validation,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
108768,108777,DB11093,DB01078,49,validation,[Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
108771,108780,DB06145,DB01078,9,validation,[H]\C1=C(\[H])/C(/[H])=C([H])/[C@]([H])(O[C@@]2([H])CC[C@]([H])(N(C)C)[C@]([H])(C)O2)[C@]([H])(C)C[C@]([H])(CC=O)[C@]([H])(O[C@]2([H])O[C@]([H])(C)[C@@]([H])(O[C@@]3([H])C[C@@](C)(O)[C@@]([H])(O)[C@]([H])(C)O3)[C@]([H])(N(C)C)[C@@]2([H])O)[C@@]([H])(OC)[C@]([H])(O)CC(=O)O[C@]([H])(C)C1,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
108775,108784,DB00326,DB01078,49,validation,[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
108778,108787,DB11348,DB01078,49,validation,[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
108784,108793,DB01135,DB01078,49,validation,[Cl-].[Cl-].COC1=CC(C[C@@H]2C3=C(OC)C(OC)=C(OC)C=C3CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCC3=C([C@@H]2CC2=CC(OC)=C(OC)C(OC)=C2)C(OC)=C(OC)C(OC)=C3)=CC(OC)=C1OC,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
108801,108810,DB00421,DB01220,9,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108803,108812,DB00457,DB01220,9,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108806,108815,DB01118,DB01220,9,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108807,108816,DB00672,DB01220,9,validation,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108808,108817,DB00972,DB01220,9,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108811,108820,DB01254,DB01220,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108821,108830,DB00602,DB01220,9,validation,CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)O[C@H](C[C@@H]1OC)O[C@H]1[C@@H](C)\C=C\C=C2/CO[C@@H]3[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]4C[C@@H](C\C=C1/C)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C4)[C@]23O.CC[C@@H](C)[C@H]1O[C@@]2(CC[C@@H]1C)O[C@@H]1C\C=C(C)\[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)C4)[C@@H](OC)C3)[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@@H](C1)C2)[C@]34O,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108830,108839,DB00468,DB01220,9,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108831,108840,DB01142,DB01220,9,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108833,108842,DB00176,DB01220,9,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108834,108843,DB00624,DB01220,9,validation,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108854,108863,DB00571,DB01220,9,validation,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108857,108866,DB00285,DB01220,9,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108864,108873,DB08865,DB01220,9,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108878,108887,DB09054,DB01220,9,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108880,108889,DB06636,DB01220,9,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108883,108892,DB00448,DB01220,9,validation,CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108888,108897,DB00622,DB01220,9,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108889,108898,DB08899,DB01220,9,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108894,108903,DB00477,DB01220,9,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108897,108906,DB00503,DB01220,9,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108905,108914,DB00520,DB01220,9,validation,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108911,108920,DB00793,DB01220,9,validation,ClC1=CC(Cl)=C(Cl)C=C1OCC#CI,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108913,108922,DB00362,DB01220,9,validation,[H][C@@]12C[C@@H](O)CN1C(=O)[C@@]([H])(NC(=O)[C@H](C[C@@H](O)[C@@H](O)NC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@@H](C)O)NC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(OCCCCC)C=C1)[C@@H](C)O,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108915,108924,DB01157,DB01220,9,validation,COC1=CC(NCC2=C(C)C3=C(C=C2)N=C(N)N=C3N)=CC(OC)=C1OC,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108916,108925,DB01422,DB01220,9,validation,OC1=C2N=CC=CC2=C(C=C1)[N+]([O-])=O,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108923,108932,DB03793,DB01220,9,validation,OC(=O)C1=CC=CC=C1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108925,108934,DB00877,DB01220,9,validation,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108927,108936,DB01034,DB01220,9,validation,CC=CCC=CCCC(=O)[C@H]1O[C@H]1C(N)=O,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108934,108943,DB00470,DB01220,9,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108936,108945,DB00508,DB01220,9,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108937,108946,DB00831,DB01220,9,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108943,108952,DB01100,DB01220,9,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108946,108955,DB00623,DB01220,9,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108954,108963,DB00358,DB01220,9,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108960,108969,DB00440,DB01220,9,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108962,108971,DB01182,DB01220,9,validation,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108967,108976,DB01054,DB01220,9,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108973,108982,DB00796,DB01220,9,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108979,108988,DB01103,DB01220,9,validation,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108985,108994,DB00276,DB01220,9,validation,COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108986,108995,DB00570,DB01220,9,validation,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108989,108998,DB01032,DB01220,9,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
108992,109001,DB00701,DB01220,9,validation,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
109002,109011,DB00345,DB01220,9,validation,NC1=CC=C(C=C1)C(=O)NCC(O)=O,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
109003,109012,DB00396,DB01220,9,validation,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
109015,109024,DB11363,DB01220,9,validation,CCC1=CC2=C(C=C1N1CCC(CC1)N1CCOCC1)C(C)(C)C1=C(C3=C(N1)C=C(C=C3)C#N)C2=O,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
109024,109033,DB09462,DB01220,9,validation,OCC(O)CO,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
109036,109045,DB01601,DB08916,9,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109042,109051,DB00457,DB08916,9,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109048,109057,DB00675,DB08916,8,validation,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109070,109079,DB01142,DB08916,9,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109075,109084,DB01151,DB08916,9,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109076,109085,DB00215,DB08916,9,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109077,109086,DB01242,DB08916,9,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109089,109098,DB00619,DB08916,9,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109090,109099,DB01138,DB08916,9,validation,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109094,109103,DB08907,DB08916,9,validation,[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109107,109116,DB08865,DB08916,9,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109110,109119,DB00257,DB08916,8,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109111,109120,DB01026,DB08916,9,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109114,109123,DB00213,DB08916,9,validation,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109123,109132,DB06414,DB08916,9,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109124,109133,DB00448,DB08916,9,validation,CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109126,109135,DB09291,DB08916,9,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109127,109136,DB00091,DB08916,8,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109129,109138,DB08899,DB08916,9,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109133,109142,DB04868,DB08916,9,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109134,109143,DB00477,DB08916,9,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109140,109149,DB04573,DB08916,8,validation,[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109143,109152,DB00520,DB08916,9,validation,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109149,109158,DB00831,DB08916,9,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109157,109166,DB01221,DB08916,9,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109158,109167,DB01239,DB08916,9,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109159,109168,DB00623,DB08916,9,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109173,109182,DB01259,DB08916,9,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109174,109183,DB00440,DB08916,8,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109185,109194,DB00966,DB08916,9,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109186,109195,DB01340,DB08916,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109189,109198,DB01229,DB08916,9,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109192,109201,DB00790,DB08916,9,validation,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109196,109205,DB00361,DB08916,9,validation,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109198,109207,DB00970,DB08916,9,validation,[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)C1=C3N=C4C(OC3=C(C)C=C1)=C(C)C(=O)C(N)=C4C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]3([H])CCCN3C(=O)[C@H](NC1=O)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109200,109209,DB00276,DB08916,9,validation,COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109204,109213,DB06772,DB08916,9,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109207,109216,DB06290,DB08916,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109213,109222,DB00514,DB08916,9,validation,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109220,109229,DB00396,DB08916,8,validation,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109227,109236,DB01078,DB08916,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109229,109238,DB00511,DB08916,16,validation,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109231,109240,DB06212,DB08916,9,validation,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109246,109255,DB09462,DB08916,9,validation,OCC(O)CO,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109247,109256,DB02659,DB08916,8,validation,[H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
109250,109259,DB01037,DB06616,9,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109252,109261,DB00747,DB06616,9,validation,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109256,109265,DB01062,DB06616,9,validation,CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109257,109266,DB00915,DB06616,9,validation,NC12CC3CC(CC(C3)C1)C2,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109266,109275,DB01377,DB06616,8,validation,O=[Mg],COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109267,109276,DB01390,DB06616,8,validation,[Na+].OC([O-])=O,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109268,109277,DB08938,DB06616,8,validation,[OH-].[Mg++].[Al+3].[O-]S([O-])(=O)=O,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109277,109286,DB00238,DB06616,9,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109278,109287,DB01201,DB06616,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109282,109291,DB00599,DB06616,9,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109283,109292,DB01601,DB06616,9,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109292,109301,DB00672,DB06616,9,validation,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109295,109304,DB00773,DB06616,9,validation,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109297,109306,DB00254,DB06616,9,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109298,109307,DB01435,DB06616,9,validation,CN1N(C(=O)C=C1C)C1=CC=CC=C1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109301,109310,DB01254,DB06616,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109307,109316,DB01166,DB06616,9,validation,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109311,109320,DB08816,DB06616,9,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109319,109328,DB01406,DB06616,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC3=C(C[C@]12C)C=NO3,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109322,109331,DB00472,DB06616,9,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109329,109338,DB00344,DB06616,9,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109339,109348,DB01151,DB06616,9,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109346,109355,DB01149,DB06616,9,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109348,109357,DB00501,DB06616,8,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109349,109358,DB00398,DB06616,9,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109350,109359,DB01104,DB06616,9,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109351,109360,DB01380,DB06616,9,validation,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109358,109367,DB01095,DB06616,9,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109362,109371,DB00997,DB06616,9,validation,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109365,109374,DB08907,DB06616,9,validation,[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109366,109375,DB00912,DB06616,9,validation,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109391,109400,DB00502,DB06616,9,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109397,109406,DB00625,DB06616,9,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109403,109412,DB00882,DB06616,9,validation,CCN(CC)CCOC1=CC=C(C=C1)C(=C(Cl)C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109406,109415,DB09065,DB06616,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109408,109417,DB09054,DB06616,9,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109410,109419,DB06636,DB06616,9,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109413,109422,DB01085,DB06616,9,validation,CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109414,109423,DB06414,DB06616,9,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109416,109425,DB00448,DB06616,8,validation,CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109420,109429,DB00283,DB06616,9,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109432,109441,DB00477,DB06616,9,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109436,109445,DB09120,DB06616,9,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109444,109453,DB00520,DB06616,9,validation,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109447,109456,DB00877,DB06616,9,validation,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109458,109467,DB00295,DB06616,9,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109462,109471,DB00206,DB06616,9,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109465,109474,DB01100,DB06616,9,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109480,109489,DB00647,DB06616,9,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109481,109490,DB00356,DB06616,9,validation,ClC1=CC2=C(OC(=O)N2)C=C1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109484,109493,DB00690,DB06616,9,validation,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109485,109494,DB00829,DB06616,9,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109487,109496,DB00358,DB06616,9,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109493,109502,DB00696,DB06616,9,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109498,109507,DB00916,DB06616,9,validation,CC1=NC=C(N1CCO)[N+]([O-])=O,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109507,109516,DB00537,DB06616,9,validation,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109517,109526,DB00528,DB06616,9,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109522,109531,DB00966,DB06616,9,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109523,109532,DB01340,DB06616,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109526,109535,DB01229,DB06616,9,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109532,109541,DB00435,DB06616,9,validation,[N]=O,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109542,109551,DB00276,DB06616,9,validation,COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109547,109556,DB06772,DB06616,9,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109553,109562,DB01685,DB06616,9,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109554,109563,DB00201,DB06616,9,validation,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109556,109565,DB01093,DB06616,9,validation,CS(C)=O,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109559,109568,DB05381,DB06616,9,validation,NCCC1=CNC=N1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109575,109584,DB02703,DB06616,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109576,109585,DB13139,DB06616,9,validation,CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109606,109615,DB09330,DB06616,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109607,109616,DB09396,DB06616,9,validation,O.OS(=O)(=O)C1=CC2=CC=CC=C2C=C1.CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109611,109620,DB00234,DB06616,9,validation,[H][C@@](OC1=CC=CC=C1OCC)(C1=CC=CC=C1)[C@@]1([H])CNCCO1,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109614,109623,DB01609,DB06616,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109615,109624,DB12026,DB06616,9,validation,CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCCC(F)(F)C1=C(O2)N=C2C=C(OC)C=CC2=N1)C(C)(C)C,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
109620,109629,DB00967,DB00243,9,validation,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109622,109631,DB00747,DB00243,9,validation,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109636,109645,DB00312,DB00243,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109640,109649,DB01201,DB00243,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109641,109650,DB01201,DB00243,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109642,109651,DB00673,DB00243,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109652,109661,DB01136,DB00243,9,validation,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109654,109663,DB01118,DB00243,9,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109655,109664,DB00672,DB00243,9,validation,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109657,109666,DB00773,DB00243,9,validation,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109660,109669,DB00975,DB00243,9,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109661,109670,DB00321,DB00243,9,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109662,109671,DB00328,DB00243,9,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109667,109676,DB00936,DB00243,9,validation,OC(=O)C1=CC=CC=C1O,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109678,109687,DB00344,DB00243,9,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109679,109688,DB00468,DB00243,9,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109680,109689,DB01142,DB00243,9,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109687,109696,DB00715,DB00243,9,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109688,109697,DB01149,DB00243,9,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109690,109699,DB00501,DB00243,9,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109695,109704,DB00741,DB00243,9,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109697,109706,DB01138,DB00243,9,validation,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109698,109707,DB00263,DB00243,9,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109705,109714,DB00285,DB00243,9,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109706,109715,DB00834,DB00243,75,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109711,109720,DB00196,DB00243,9,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109713,109722,DB01319,DB00243,9,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109717,109726,DB00582,DB00243,9,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109718,109727,DB01167,DB00243,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109719,109728,DB09074,DB00243,9,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109723,109732,DB01211,DB00243,9,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109732,109741,DB00270,DB00243,9,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109738,109747,DB06636,DB00243,9,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109749,109758,DB08899,DB00243,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109751,109760,DB08873,DB00243,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109755,109764,DB00477,DB00243,9,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109756,109765,DB00320,DB00243,9,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109758,109767,DB00503,DB00243,9,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109765,109774,DB00525,DB00243,9,validation,CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109768,109777,DB09041,DB00243,9,validation,OB1OCC2=CC(F)=CC=C12,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109769,109778,DB09031,DB00243,9,validation,CCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109771,109780,DB06820,DB00243,9,validation,ClC1=CC=C(CSC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109772,109781,DB00793,DB00243,9,validation,ClC1=CC(Cl)=C(Cl)C=C1OCC#CI,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109789,109798,DB08958,DB00243,9,validation,CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109790,109799,DB01091,DB00243,9,validation,CN(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=CC2=CC=CC=C12,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109794,109803,DB00531,DB00243,9,validation,ClCCN(CCCl)P1(=O)NCCCO1,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109796,109805,DB01595,DB00243,9,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109798,109807,DB00831,DB00243,9,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109811,109820,DB00950,DB00243,9,validation,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109817,109826,DB00358,DB00243,9,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109840,109849,DB00678,DB00243,9,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109841,109850,DB00790,DB00243,9,validation,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109842,109851,DB08881,DB00243,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109848,109857,DB00305,DB00243,9,validation,CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(N)=O)C(=O)C(N)=C(C)C1=O,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109849,109858,DB00276,DB00243,9,validation,COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109852,109861,DB09073,DB00243,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109853,109862,DB06772,DB00243,9,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109856,109865,DB06290,DB00243,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109858,109867,DB00701,DB00243,9,validation,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109864,109873,DB08827,DB00243,9,validation,FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)C2=C(C=CC=C2)C2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2C2=CC=CC=C12,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109865,109874,DB00845,DB00243,9,validation,CC(C)N=C1C=C2N(C3=CC=C(Cl)C=C3)C3=C(C=CC=C3)N=C2C=C1NC1=CC=C(Cl)C=C1,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109870,109879,DB00396,DB00243,9,validation,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109892,109901,DB08916,DB00243,9,validation,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
109901,109910,DB00747,DB06589,9,validation,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
109910,109919,DB06723,DB06589,8,validation,[OH-].[OH-].[OH-].[Al+3],CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
109914,109923,DB01390,DB06589,8,validation,[Na+].OC([O-])=O,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
109917,109926,DB00252,DB06589,8,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
109928,109937,DB00559,DB06589,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
109932,109941,DB00590,DB06589,9,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
109939,109948,DB01118,DB06589,9,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
109950,109959,DB00795,DB06589,9,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
109952,109961,DB09167,DB06589,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
109956,109965,DB00661,DB06589,9,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
109960,109969,DB02546,DB06589,75,validation,ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
109966,109975,DB00482,DB06589,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
109971,109980,DB00476,DB06589,5,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
109978,109987,DB00317,DB06589,9,validation,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
109981,109990,DB00540,DB06589,75,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
109995,110004,DB01137,DB06589,9,validation,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
109998,110007,DB00655,DB06589,9,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110000,110009,DB00635,DB06589,9,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110009,110018,DB09270,DB06589,19,validation,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110012,110021,DB00104,DB06589,75,validation,[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110013,110022,DB01110,DB06589,9,validation,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110014,110023,DB00571,DB06589,9,validation,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110018,110027,DB06663,DB06589,75,validation,NCCCC[C@@H]1NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(OCC3=CC=CC=C3)C=C2)NC1=O)OC(=O)NCCN)C1=CC=CC=C1,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110034,110043,DB00582,DB06589,9,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110036,110045,DB09074,DB06589,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110037,110046,DB12332,DB06589,9,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110038,110047,DB00257,DB06589,9,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110039,110048,DB00243,DB06589,9,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110048,110057,DB00625,DB06589,5,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110054,110063,DB06708,DB06589,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110076,110085,DB00349,DB06589,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110079,110088,DB08899,DB06589,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110090,110099,DB00420,DB06589,75,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110093,110102,DB00338,DB06589,9,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110094,110103,DB00169,DB06589,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110102,110111,DB00207,DB06589,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110104,110113,DB01196,DB06589,9,validation,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H],CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110108,110117,DB00531,DB06589,17,validation,ClCCN(CCCl)P1(=O)NCCCO1,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110111,110120,DB00450,DB06589,75,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110130,110139,DB00623,DB06589,9,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110138,110147,DB00281,DB06589,9,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110140,110149,DB00455,DB06589,9,validation,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110142,110151,DB00683,DB06589,9,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110145,110154,DB00697,DB06589,75,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110151,110160,DB01233,DB06589,75,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110160,110169,DB06825,DB06589,75,validation,CC(C)C[C@H](NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110170,110179,DB00808,DB06589,75,validation,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110171,110180,DB08912,DB06589,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110172,110181,DB00529,DB06589,75,validation,OC(=O)P(O)(O)=O,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110177,110186,DB06699,DB06589,75,validation,CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=C(NC(N)=O)C=C1)NC(=O)[C@H](CC1=CC=C(NC(=O)[C@@H]2CC(=O)NC(=O)N2)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CC=CN=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC=C2C=CC=CC2=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110182,110191,DB00714,DB06589,75,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110206,110215,DB01340,DB06589,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110208,110217,DB00584,DB06589,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110210,110219,DB01197,DB06589,9,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110211,110220,DB01029,DB06589,5,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110213,110222,DB00790,DB06589,9,validation,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110223,110232,DB00570,DB06589,9,validation,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110224,110233,DB06287,DB06589,9,validation,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110230,110239,DB01032,DB06589,9,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110236,110245,DB00300,DB06589,5,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110238,110247,DB00701,DB06589,9,validation,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110255,110264,DB00643,DB06589,9,validation,COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110264,110273,DB00511,DB06589,16,validation,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110273,110282,DB11613,DB06589,9,validation,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1[C@@]([H])(C)CC[C@@]1([H])C1=NC2=C(N1)C1=CC3=C(C=C1C=C2)C1=C(CO3)C=C(C=C1)C1=CN=C(N1)[C@]1([H])C[C@]([H])(COC)CN1C(=O)[C@]([H])(N=C(O)OC)C1=CC=CC=C1,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110278,110287,DB13878,DB06589,9,validation,[H][C@](C)(OC)[C@]([H])(N=C(O)OC)C(=O)N1CCC[C@@]1([H])C1=NC2=C(N1)C=C(F)C(=C2)[C@@]1([H])CC[C@@]([H])(N1C1=CC(F)=C(N2CCC(CC2)C2=CC=C(F)C=C2)C(F)=C1)C1=CC2=C(NC(=N2)[C@]2([H])CCCN2C(=O)[C@@]([H])(N=C(O)OC)[C@@]([H])(C)OC)C=C1F,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110285,110294,DB12001,DB06589,9,validation,CCN1CCN(CC2=CC=C(NC3=NC=C(F)C(=N3)C3=CC(F)=C4N=C(C)N(C(C)C)C4=C3)N=C2)CC1,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110288,110297,DB00530,DB06589,9,validation,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1
110300,110309,DB01045,DB01590,9,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110306,110315,DB00238,DB01590,9,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110312,110321,DB00705,DB01590,9,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110314,110323,DB00421,DB01590,9,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110318,110327,DB01069,DB01590,9,validation,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110320,110329,DB00672,DB01590,9,validation,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110326,110335,DB01254,DB01590,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110329,110338,DB00328,DB01590,9,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110331,110340,DB00586,DB01590,9,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110336,110345,DB00602,DB01590,9,validation,CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)O[C@H](C[C@@H]1OC)O[C@H]1[C@@H](C)\C=C\C=C2/CO[C@@H]3[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]4C[C@@H](C\C=C1/C)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C4)[C@]23O.CC[C@@H](C)[C@H]1O[C@@]2(CC[C@@H]1C)O[C@@H]1C\C=C(C)\[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)C4)[C@@H](OC)C3)[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@@H](C1)C2)[C@]34O,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110337,110346,DB00337,DB01590,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110341,110350,DB00316,DB01590,9,validation,CC(=O)NC1=CC=C(O)C=C1,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110343,110352,DB00317,DB01590,9,validation,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110347,110356,DB00227,DB01590,9,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110352,110361,DB00215,DB01590,9,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110354,110363,DB00458,DB01590,9,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110356,110365,DB01149,DB01590,9,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110357,110366,DB01137,DB01590,9,validation,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110362,110371,DB01234,DB01590,9,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110388,110397,DB09074,DB01590,9,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110389,110398,DB12332,DB01590,9,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110404,110413,DB00224,DB01590,9,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110419,110428,DB08899,DB01590,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110425,110434,DB00477,DB01590,9,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110428,110437,DB00503,DB01590,9,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110430,110439,DB00207,DB01590,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110432,110441,DB00520,DB01590,9,validation,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110439,110448,DB00934,DB01590,9,validation,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110441,110450,DB00802,DB01590,9,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110443,110452,DB00206,DB01590,9,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110451,110460,DB00281,DB01590,9,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110482,110491,DB01197,DB01590,9,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110494,110503,DB00276,DB01590,9,validation,COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110496,110505,DB06287,DB01590,9,validation,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110502,110511,DB06290,DB01590,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110505,110514,DB01394,DB01590,9,validation,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110507,110516,DB08896,DB01590,9,validation,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110508,110517,DB00514,DB01590,9,validation,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110513,110522,DB02703,DB01590,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110518,110527,DB00643,DB01590,9,validation,COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110522,110531,DB00704,DB01590,9,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=O,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110525,110534,DB01078,DB01590,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110528,110537,DB01092,DB01590,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110529,110538,DB06212,DB01590,9,validation,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110531,110540,DB00027,DB01590,9,validation,CC(C)C[C@@H](NC(=O)CNC(=O)[C@@H](NC=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)NCCO,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110542,110551,DB12026,DB01590,9,validation,CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCCC(F)(F)C1=C(O2)N=C2C=C(OC)C=CC2=N1)C(C)(C)C,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110543,110552,DB12001,DB01590,9,validation,CCN1CCN(CC2=CC=C(NC3=NC=C(F)C(=N3)C3=CC(F)=C4N=C(C)N(C(C)C)C4=C3)N=C2)CC1,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110546,110555,DB12267,DB01590,8,validation,COC1=CC(=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)N1CCC(CC1)N1CCN(C)CC1,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC
110563,110572,DB01390,DB09027,8,validation,[Na+].OC([O-])=O,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110565,110574,DB00615,DB09027,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110566,110575,DB01045,DB09027,9,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110570,110579,DB01174,DB09027,8,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110571,110580,DB01201,DB09027,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110572,110581,DB09280,DB09027,9,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110581,110590,DB00457,DB09027,9,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110582,110591,DB01136,DB09027,9,validation,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110585,110594,DB01118,DB09027,8,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110586,110595,DB00672,DB09027,9,validation,CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110590,110599,DB00773,DB09027,9,validation,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110591,110600,DB01076,DB09027,9,validation,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110601,110610,DB00343,DB09027,9,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110607,110616,DB00316,DB09027,9,validation,CC(=O)NC1=CC=C(O)C=C1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110609,110618,DB00317,DB09027,9,validation,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110614,110623,DB00176,DB09027,9,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110623,110632,DB01137,DB09027,9,validation,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110629,110638,DB01234,DB09027,9,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110632,110641,DB00619,DB09027,9,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110637,110646,DB00694,DB09027,9,validation,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110642,110651,DB00335,DB09027,9,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110643,110652,DB00264,DB09027,9,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110644,110653,DB00285,DB09027,9,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110646,110655,DB00834,DB09027,8,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110648,110657,DB01268,DB09027,9,validation,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110652,110661,DB00220,DB09027,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110660,110669,DB01211,DB09027,9,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110661,110670,DB00502,DB09027,9,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110666,110675,DB00224,DB09027,8,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110667,110676,DB09065,DB09027,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110677,110686,DB00091,DB09027,9,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110680,110689,DB00622,DB09027,9,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110683,110692,DB01129,DB09027,8,validation,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110688,110697,DB00477,DB09027,9,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110700,110709,DB00877,DB09027,8,validation,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110707,110716,DB00934,DB09027,9,validation,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110713,110722,DB06216,DB09027,8,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110714,110723,DB00875,DB09027,9,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110718,110727,DB00623,DB09027,9,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110724,110733,DB01086,DB09027,9,validation,CCOC(=O)C1=CC=C(N)C=C1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110727,110736,DB00690,DB09027,9,validation,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110728,110737,DB00358,DB09027,9,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110732,110741,DB00585,DB09027,8,validation,CNC(NCCSCC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110744,110753,DB01244,DB09027,9,validation,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110751,110760,DB00390,DB09027,8,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110752,110761,DB00966,DB09027,9,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110766,110775,DB00970,DB09027,9,validation,[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)C1=C3N=C4C(OC3=C(C)C=C1)=C(C)C(=O)C(N)=C4C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]3([H])CCCN3C(=O)[C@H](NC1=O)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110772,110781,DB06772,DB09027,9,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110775,110784,DB06290,DB09027,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110778,110787,DB00701,DB09027,8,validation,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110781,110790,DB08896,DB09027,9,validation,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110783,110792,DB08874,DB09027,9,validation,CC[C@H]1\C=C(C)\[C@@H](O)C\C=C\C=C(CO[C@@H]2O[C@H](C)[C@@H](OC(=O)C3=C(CC)C(Cl)=C(O)C(Cl)=C3O)[C@H](O)[C@@H]2OC)\C(=O)OC(C\C=C(/C)\C=C(C)\[C@@H]1O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O)[C@@H](C)O,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110791,110800,DB00643,DB09027,9,validation,COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110793,110802,DB08901,DB09027,9,validation,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110797,110806,DB06212,DB09027,9,validation,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110800,110809,DB00717,DB09027,8,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H],[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110802,110811,DB12070,DB09027,9,validation,COC1=CC=CC(=C1)N1CCN(CC1)C1=NC2=C(C=CC=C2F)[C@H](CC(O)=O)N1C1=CC(=CC=C1OC)C(F)(F)F,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110806,110815,DB13878,DB09027,9,validation,[H][C@](C)(OC)[C@]([H])(N=C(O)OC)C(=O)N1CCC[C@@]1([H])C1=NC2=C(N1)C=C(F)C(=C2)[C@@]1([H])CC[C@@]([H])(N1C1=CC(F)=C(N2CCC(CC2)C2=CC=C(F)C=C2)C(F)=C1)C1=CC2=C(NC(=N2)[C@]2([H])CCCN2C(=O)[C@@]([H])(N=C(O)OC)[C@@]([H])(C)OC)C=C1F,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1CC2(CC2)C[C@@]1([H])C1=NC=C(N1)C1=CC2=C(C=C1)C1=C(C=C(C=C1)C1=CC3=C(C=C1)N=C(N3)[C@@]1([H])N(C(=O)[C@@]([H])(N=C(O)OC)C(C)C)[C@]3([H])CC[C@@]1([H])C3)C2(F)F
110815,110824,DB00810,DB06207,9,validation,OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1=CC=CC=C1,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110817,110826,DB01037,DB06207,9,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110831,110840,DB00673,DB06207,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110842,110851,DB00598,DB06207,73,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110853,110862,DB00975,DB06207,9,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110857,110866,DB00586,DB06207,9,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110867,110876,DB00726,DB06207,9,validation,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110871,110880,DB01142,DB06207,9,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110887,110896,DB01234,DB06207,9,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110893,110902,DB00694,DB06207,9,validation,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110894,110903,DB01297,DB06207,73,validation,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110900,110909,DB00335,DB06207,9,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110901,110910,DB09204,DB06207,73,validation,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110904,110913,DB00264,DB06207,9,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110907,110916,DB01295,DB06207,73,validation,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110912,110921,DB00612,DB06207,73,validation,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110915,110924,DB00521,DB06207,73,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110917,110926,DB00195,DB06207,73,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110921,110930,DB01268,DB06207,9,validation,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110926,110935,DB06267,DB06207,66,validation,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110928,110937,DB00196,DB06207,9,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110930,110939,DB01319,DB06207,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110932,110941,DB08865,DB06207,9,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110950,110959,DB00270,DB06207,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110953,110962,DB00976,DB06207,9,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110962,110971,DB00091,DB06207,9,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110968,110977,DB01232,DB06207,9,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110971,110980,DB00477,DB06207,9,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110977,110986,DB01196,DB06207,9,validation,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H],C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110979,110988,DB00877,DB06207,9,validation,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110988,110997,DB00371,DB06207,9,validation,CCCC(C)(COC(N)=O)COC(N)=O,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110996,111005,DB00813,DB06207,9,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110997,111006,DB00281,DB06207,9,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
110999,111008,DB00455,DB06207,9,validation,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
111000,111009,DB01086,DB06207,9,validation,CCOC(=O)C1=CC=C(N)C=C1,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
111008,111017,DB01253,DB06207,9,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
111010,111019,DB08912,DB06207,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
111014,111023,DB00537,DB06207,9,validation,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
111024,111033,DB01340,DB06207,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
111026,111035,DB00584,DB06207,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
111028,111037,DB01197,DB06207,9,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
111031,111040,DB08881,DB06207,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
111042,111051,DB06772,DB06207,9,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
111046,111055,DB00201,DB06207,9,validation,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
111051,111060,DB00514,DB06207,9,validation,[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
111055,111064,DB00845,DB06207,9,validation,CC(C)N=C1C=C2N(C3=CC=C(Cl)C=C3)C3=C(C=CC=C3)N=C2C=C1NC1=CC=C(Cl)C=C1,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
111058,111067,DB13874,DB06207,9,validation,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
111059,111068,DB00345,DB06207,9,validation,NC1=CC=C(C=C1)C(=O)NCC(O)=O,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
111068,111077,DB06212,DB06207,9,validation,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
111074,111083,DB11363,DB06207,9,validation,CCC1=CC2=C(C=C1N1CCC(CC1)N1CCOCC1)C(C)(C)C1=C(C3=C(N1)C=C(C=C3)C#N)C2=O,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
111075,111084,DB13879,DB06207,9,validation,CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC\C=C\C(F)(F)C2=NC3=C(C=CC=C3)N=C2O[C@@H]2C[C@H](N(C2)C1=O)C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
111076,111085,DB13878,DB06207,9,validation,[H][C@](C)(OC)[C@]([H])(N=C(O)OC)C(=O)N1CCC[C@@]1([H])C1=NC2=C(N1)C=C(F)C(=C2)[C@@]1([H])CC[C@@]([H])(N1C1=CC(F)=C(N2CCC(CC2)C2=CC=C(F)C=C2)C(F)=C1)C1=CC2=C(NC(=N2)[C@]2([H])CCCN2C(=O)[C@@]([H])(N=C(O)OC)[C@@]([H])(C)OC)C=C1F,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
111078,111087,DB00518,DB06207,9,validation,CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
111080,111089,DB01609,DB06207,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
111082,111091,DB12001,DB06207,9,validation,CCN1CCN(CC2=CC=C(NC3=NC=C(F)C(=N3)C3=CC(F)=C4N=C(C)N(C(C)C)C4=C3)N=C2)CC1,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
111083,111092,DB08916,DB06207,9,validation,CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
111084,111093,DB09462,DB06207,9,validation,OCC(O)CO,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
111097,111106,DB01162,DB06480,9,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111099,111108,DB01136,DB06480,9,validation,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111103,111112,DB00972,DB06480,9,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111113,111122,DB08816,DB06480,9,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111115,111124,DB00175,DB06480,9,validation,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111121,111130,DB00726,DB06480,9,validation,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111132,111141,DB01242,DB06480,9,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111136,111145,DB00501,DB06480,9,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111137,111146,DB00398,DB06480,9,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111141,111150,DB00741,DB06480,9,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111142,111151,DB00619,DB06480,9,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111146,111155,DB08907,DB06480,9,validation,[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111147,111156,DB01110,DB06480,9,validation,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111150,111159,DB00264,DB06480,9,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111153,111162,DB01263,DB06480,9,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111160,111169,DB01167,DB06480,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111163,111172,DB01026,DB06480,9,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111173,111182,DB06636,DB06480,9,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111176,111185,DB00448,DB06480,9,validation,CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111177,111186,DB00199,DB06480,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111178,111187,DB09291,DB06480,9,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111182,111191,DB00863,DB06480,9,validation,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111183,111192,DB08873,DB06480,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111185,111194,DB04868,DB06480,9,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111186,111195,DB00477,DB06480,9,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111195,111204,DB00470,DB06480,9,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111202,111211,DB00371,DB06480,9,validation,CCCC(C)(COC(N)=O)COC(N)=O,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111206,111215,DB01221,DB06480,9,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111211,111220,DB00281,DB06480,9,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111224,111233,DB08864,DB06480,9,validation,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111226,111235,DB00537,DB06480,9,validation,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111235,111244,DB01340,DB06480,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111238,111247,DB01229,DB06480,9,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111242,111251,DB01103,DB06480,9,validation,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111245,111254,DB01204,DB06480,9,validation,OCCNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCCO)C=C1,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111253,111262,DB01032,DB06480,9,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111258,111267,DB00669,DB06480,9,validation,CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111274,111283,DB06212,DB06480,9,validation,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111277,111286,DB12070,DB06480,9,validation,COC1=CC=CC(=C1)N1CCN(CC1)C1=NC2=C(C=CC=C2F)[C@H](CC(O)=O)N1C1=CC(=CC=C1OC)C(F)(F)F,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111278,111287,DB11613,DB06480,9,validation,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1[C@@]([H])(C)CC[C@@]1([H])C1=NC2=C(N1)C1=CC3=C(C=C1C=C2)C1=C(CO3)C=C(C=C1)C1=CN=C(N1)[C@]1([H])C[C@]([H])(COC)CN1C(=O)[C@]([H])(N=C(O)OC)C1=CC=CC=C1,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111279,111288,DB11363,DB06480,9,validation,CCC1=CC2=C(C=C1N1CCC(CC1)N1CCOCC1)C(C)(C)C1=C(C3=C(N1)C=C(C=C3)C#N)C2=O,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111281,111290,DB13878,DB06480,9,validation,[H][C@](C)(OC)[C@]([H])(N=C(O)OC)C(=O)N1CCC[C@@]1([H])C1=NC2=C(N1)C=C(F)C(=C2)[C@@]1([H])CC[C@@]([H])(N1C1=CC(F)=C(N2CCC(CC2)C2=CC=C(F)C=C2)C(F)=C1)C1=CC2=C(NC(=N2)[C@]2([H])CCCN2C(=O)[C@@]([H])(N=C(O)OC)[C@@]([H])(C)OC)C=C1F,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111284,111293,DB03796,DB06480,9,validation,CCCCCCCCCCCCCCCC(O)=O,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111286,111295,DB12001,DB06480,9,validation,CCN1CCN(CC2=CC=C(NC3=NC=C(F)C(=N3)C3=CC(F)=C4N=C(C)N(C(C)C)C4=C3)N=C2)CC1,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
111289,111298,DB00810,DB00541,9,validation,OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1=CC=CC=C1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111294,111303,DB00915,DB00541,9,validation,NC12CC3CC(CC(C3)C1)C2,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111299,111308,DB01045,DB00541,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111301,111310,DB00564,DB00541,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111307,111316,DB00312,DB00541,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111309,111318,DB00238,DB00541,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111323,111332,DB01162,DB00541,9,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111326,111335,DB01069,DB00541,9,validation,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111330,111339,DB00972,DB00541,9,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111350,111359,DB00608,DB00541,9,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111351,111360,DB01016,DB00541,9,validation,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111353,111362,DB00726,DB00541,9,validation,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111358,111367,DB00227,DB00541,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111360,111369,DB00176,DB00541,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111365,111374,DB01242,DB00541,9,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111368,111377,DB01149,DB00541,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111380,111389,DB01138,DB00541,9,validation,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111383,111392,DB00428,DB00541,8,validation,CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111395,111404,DB01263,DB00541,9,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111401,111410,DB00333,DB00541,9,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111402,111411,DB01319,DB00541,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111404,111413,DB00220,DB00541,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111416,111425,DB00257,DB00541,8,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111417,111426,DB01026,DB00541,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111437,111446,DB00976,DB00541,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111440,111449,DB09054,DB00541,9,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111443,111452,DB06636,DB00541,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111450,111459,DB00091,DB00541,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111460,111469,DB08933,DB00541,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111467,111476,DB00503,DB00541,9,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111475,111484,DB00877,DB00541,8,validation,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111479,111488,DB01595,DB00541,9,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111481,111490,DB00831,DB00541,9,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111482,111491,DB00934,DB00541,9,validation,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111495,111504,DB00950,DB00541,9,validation,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111497,111506,DB01086,DB00541,9,validation,CCOC(=O)C1=CC=C(N)C=C1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111504,111513,DB00696,DB00541,9,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111506,111515,DB00248,DB00541,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111508,111517,DB01200,DB00541,9,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111510,111519,DB01253,DB00541,9,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111511,111520,DB01259,DB00541,9,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111512,111521,DB08912,DB00541,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111517,111526,DB09063,DB00541,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111519,111528,DB00864,DB00541,8,validation,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111520,111529,DB01321,DB00541,9,validation,CO[C@H]1[C@H](OC(=O)C)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)CC(C)C)[C@](C)(O)C2)[C@H](N(C)C)[C@H]1O,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111529,111538,DB00966,DB00541,9,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111530,111539,DB01340,DB00541,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111535,111544,DB01197,DB00541,9,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111538,111547,DB08881,DB00541,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111539,111548,DB01103,DB00541,9,validation,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111540,111549,DB01656,DB00541,68,validation,FC(F)OC1=C(OCC2CC2)C=C(C=C1)C(=O)NC1=C(Cl)C=NC=C1Cl,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111542,111551,DB01204,DB00541,8,validation,OCCNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCCO)C=C1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111546,111555,DB00276,DB00541,9,validation,COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111548,111557,DB06287,DB00541,9,validation,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111557,111566,DB00701,DB00541,8,validation,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111562,111571,DB00699,DB00541,25,validation,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111566,111575,DB08874,DB00541,9,validation,CC[C@H]1\C=C(C)\[C@@H](O)C\C=C\C=C(CO[C@@H]2O[C@H](C)[C@@H](OC(=O)C3=C(CC)C(Cl)=C(O)C(Cl)=C3O)[C@H](O)[C@@H]2OC)\C(=O)OC(C\C=C(/C)\C=C(C)\[C@@H]1O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O)[C@@H](C)O,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111574,111583,DB00396,DB00541,8,validation,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111588,111597,DB00027,DB00541,9,validation,CC(C)C[C@@H](NC(=O)CNC(=O)[C@@H](NC=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)NCCO,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111591,111600,DB11613,DB00541,9,validation,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1[C@@]([H])(C)CC[C@@]1([H])C1=NC2=C(N1)C1=CC3=C(C=C1C=C2)C1=C(CO3)C=C(C=C1)C1=CN=C(N1)[C@]1([H])C[C@]([H])(COC)CN1C(=O)[C@]([H])(N=C(O)OC)C1=CC=CC=C1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111595,111604,DB13878,DB00541,9,validation,[H][C@](C)(OC)[C@]([H])(N=C(O)OC)C(=O)N1CCC[C@@]1([H])C1=NC2=C(N1)C=C(F)C(=C2)[C@@]1([H])CC[C@@]([H])(N1C1=CC(F)=C(N2CCC(CC2)C2=CC=C(F)C=C2)C(F)=C1)C1=CC2=C(NC(=N2)[C@]2([H])CCCN2C(=O)[C@@]([H])(N=C(O)OC)[C@@]([H])(C)OC)C=C1F,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111598,111607,DB03796,DB00541,9,validation,CCCCCCCCCCCCCCCC(O)=O,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111600,111609,DB12026,DB00541,9,validation,CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCCC(F)(F)C1=C(O2)N=C2C=C(OC)C=CC2=N1)C(C)(C)C,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111601,111610,DB12001,DB00541,9,validation,CCN1CCN(CC2=CC=C(NC3=NC=C(F)C(=N3)C3=CC(F)=C4N=C(C)N(C(C)C)C4=C3)N=C2)CC1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
111608,111617,DB00747,DB01394,9,validation,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
111609,111618,DB00908,DB01394,9,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
111610,111619,DB00915,DB01394,9,validation,NC12CC3CC(CC(C3)C1)C2,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
111611,111620,DB00615,DB01394,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
111612,111621,DB00252,DB01394,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
111615,111624,DB00564,DB01394,9,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
111621,111630,DB00673,DB01394,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
111622,111631,DB00559,DB01394,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
111629,111638,DB00457,DB01394,9,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
111639,111648,DB00975,DB01394,9,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
111649,111658,DB00343,DB01394,9,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
111653,111662,DB01016,DB01394,9,validation,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
111655,111664,DB00726,DB01394,9,validation,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
111657,111666,DB00344,DB01394,9,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
111658,111667,DB13873,DB01394,70,validation,CC(C)(OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1)C(O)=O,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
111663,111672,DB00624,DB01394,9,validation,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
111669,111678,DB08983,DB01394,70,validation,CC(C)(OC1=CC=C(Cl)C=C1)C(=O)OCCOC(=O)C1=CN=CC=C1,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
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111702,111711,DB01167,DB01394,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
111707,111716,DB01026,DB01394,9,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
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111722,111731,DB01072,DB01394,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
111723,111732,DB06636,DB01394,9,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
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111748,111757,DB00531,DB01394,9,validation,ClCCN(CCCl)P1(=O)NCCCO1,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
111758,111767,DB00875,DB01394,9,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
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111800,111809,DB00678,DB01394,9,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
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111815,111824,DB00836,DB01394,9,validation,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
111819,111828,DB00701,DB01394,9,validation,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
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111836,111845,DB00637,DB01394,9,validation,COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
111840,111849,DB06616,DB01394,9,validation,COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
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111843,111852,DB09102,DB01394,9,validation,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
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111851,111860,DB09330,DB01394,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
111854,111863,DB13878,DB01394,9,validation,[H][C@](C)(OC)[C@]([H])(N=C(O)OC)C(=O)N1CCC[C@@]1([H])C1=NC2=C(N1)C=C(F)C(=C2)[C@@]1([H])CC[C@@]([H])(N1C1=CC(F)=C(N2CCC(CC2)C2=CC=C(F)C=C2)C(F)=C1)C1=CC2=C(NC(=N2)[C@]2([H])CCCN2C(=O)[C@@]([H])(N=C(O)OC)[C@@]([H])(C)OC)C=C1F,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
111860,111869,DB12001,DB01394,9,validation,CCN1CCN(CC2=CC=C(NC3=NC=C(F)C(=N3)C3=CC(F)=C4N=C(C)N(C(C)C)C4=C3)N=C2)CC1,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
111861,111870,DB09462,DB01394,9,validation,OCC(O)CO,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O
111863,111872,DB00810,DB09049,9,validation,OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1=CC=CC=C1,COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC=C)[C@H]1O5
111868,111877,DB00915,DB09049,9,validation,NC12CC3CC(CC(C3)C1)C2,COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC=C)[C@H]1O5
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111871,111880,DB01045,DB09049,9,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC=C)[C@H]1O5
111878,111887,DB01201,DB09049,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC=C)[C@H]1O5
111888,111897,DB01136,DB09049,9,validation,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2,COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC=C)[C@H]1O5
111890,111899,DB01118,DB09049,9,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC=C)[C@H]1O5
111892,111901,DB00972,DB09049,9,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC=C)[C@H]1O5
111897,111906,DB01254,DB09049,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC=C)[C@H]1O5
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111903,111912,DB08816,DB09049,9,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC=C)[C@H]1O5
111907,111916,DB00602,DB09049,9,validation,CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)O[C@H](C[C@@H]1OC)O[C@H]1[C@@H](C)\C=C\C=C2/CO[C@@H]3[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]4C[C@@H](C\C=C1/C)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C4)[C@]23O.CC[C@@H](C)[C@H]1O[C@@]2(CC[C@@H]1C)O[C@@H]1C\C=C(C)\[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)C4)[C@@H](OC)C3)[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@@H](C1)C2)[C@]34O,COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC=C)[C@H]1O5
111908,111917,DB00472,DB09049,9,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC=C)[C@H]1O5
111909,111918,DB00608,DB09049,9,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC=C)[C@H]1O5
111913,111922,DB00317,DB09049,9,validation,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1,COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC=C)[C@H]1O5
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111961,111970,DB01026,DB09049,9,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC=C)[C@H]1O5
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111997,112006,DB00381,DB09049,9,validation,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC,COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC=C)[C@H]1O5
112001,112010,DB00877,DB09049,9,validation,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC,COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC=C)[C@H]1O5
112008,112017,DB00831,DB09049,9,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC=C)[C@H]1O5
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112031,112040,DB09118,DB09049,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC=C)[C@H]1O5
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112049,112058,DB01023,DB09049,9,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC,COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC=C)[C@H]1O5
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112194,112203,DB01263,DB01030,9,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O
112195,112204,DB01268,DB01030,9,validation,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O
112196,112205,DB13179,DB01030,9,validation,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O
112204,112213,DB00243,DB01030,9,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O
112210,112219,DB05521,DB01030,9,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O
112215,112224,DB06636,DB01030,9,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O
112216,112225,DB00921,DB01030,9,validation,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O
112217,112226,DB06414,DB01030,9,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O
112222,112231,DB00622,DB01030,9,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O
112228,112237,DB01232,DB01030,9,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O
112236,112245,DB00783,DB01030,9,validation,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O
112241,112250,DB00470,DB01030,9,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O
112243,112252,DB00508,DB01030,9,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O
112246,112255,DB00295,DB01030,9,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O
112254,112263,DB00623,DB01030,9,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O
112260,112269,DB01086,DB01030,9,validation,CCOC(=O)C1=CC=C(N)C=C1,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O
112272,112281,DB00440,DB01030,9,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O
112279,112288,DB01115,DB01030,9,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O
112281,112290,DB00401,DB01030,9,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O
112297,112306,DB00361,DB01030,9,validation,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O
112299,112308,DB01204,DB01030,9,validation,OCCNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCCO)C=C1,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O
112319,112329,DB00247,DB01030,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O
112336,112347,DB00511,DB01030,16,validation,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O
112339,112350,DB00351,DB01030,9,validation,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O
112341,112352,DB00027,DB01030,9,validation,CC(C)C[C@@H](NC(=O)CNC(=O)[C@@H](NC=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)NCCO,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O
112343,112354,DB06210,DB01030,9,validation,CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O
112344,112355,DB11613,DB01030,9,validation,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1[C@@]([H])(C)CC[C@@]1([H])C1=NC2=C(N1)C1=CC3=C(C=C1C=C2)C1=C(CO3)C=C(C=C1)C1=CN=C(N1)[C@]1([H])C[C@]([H])(COC)CN1C(=O)[C@]([H])(N=C(O)OC)C1=CC=CC=C1,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O
112345,112356,DB11817,DB01030,9,validation,CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O
112350,112361,DB00518,DB01030,9,validation,CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2,CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O
112362,112373,DB01199,DB01226,38,validation,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112375,112386,DB00661,DB01226,72,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112377,112388,DB01397,DB01226,72,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112378,112389,DB00343,DB01226,72,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112380,112391,DB09093,DB01226,72,validation,[H][C@]12C[C@@]3([H])[C@]([H])(N(C)C)C(O)=C(C(O)=N)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C(O)C=CC(Cl)=C1[C@@]2(C)O,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112381,112392,DB00618,DB01226,72,validation,[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112382,112393,DB00468,DB01226,72,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112386,112397,DB00695,DB01226,38,validation,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112388,112399,DB00385,DB01226,76,validation,[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112389,112400,DB01172,DB01226,76,validation,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112391,112402,DB00479,DB01226,76,validation,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112394,112405,DB00798,DB01226,76,validation,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112395,112406,DB00428,DB01226,76,validation,CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112397,112408,DB01578,DB01226,76,validation,[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(C=O)N=C(O)C1=C(I)C(N=C(C)O)=C(I)C(N(C)C(C)=O)=C1I,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112401,112412,DB00684,DB01226,76,validation,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112407,112418,DB00622,DB01226,72,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112411,112422,DB00381,DB01226,72,validation,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112415,112426,DB01189,DB01226,72,validation,FC(F)OC(F)C(F)(F)F,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112417,112428,DB13323,DB01226,72,validation,ClC=C(Cl)Cl,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112419,112430,DB00996,DB01226,72,validation,NCC1(CC(O)=O)CCCCC1,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112427,112438,DB00358,DB01226,38,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112428,112439,DB00674,DB01226,38,validation,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112430,112441,DB00989,DB01226,38,validation,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112432,112443,DB01122,DB01226,38,validation,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC1=CC=CC=C1Cl,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112433,112444,DB01057,DB01226,38,validation,CCOP(=O)(OCC)SCC[N+](C)(C)C,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112438,112449,DB01400,DB01226,38,validation,CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112441,112452,DB00944,DB01226,38,validation,CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112446,112457,DB00314,DB01226,72,validation,[H][C@@]1(CCN=C(N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)CNC1=O)=C/NC(N)=O.[H][C@@]1(CCN=C(N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC1=O)=C/NC(N)=O,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112447,112458,DB09090,DB01226,72,validation,COC1=C(OC)C=C(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)C(Br)=C1,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112452,112463,DB00393,DB01226,72,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112456,112467,DB01427,DB01226,72,validation,NC1=CC(=CNC1=O)C1=CC=NC=C1,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112459,112470,DB09230,DB01226,72,validation,CC(C)OC(=O)C1=C(C)NC(N)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC1CN(C1)C(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112469,112480,DB04920,DB01226,72,validation,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC,COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
112474,112485,DB09241,DB00248,5,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112475,112486,DB09245,DB00248,5,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112480,112491,DB01320,DB00248,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112483,112494,DB01174,DB00248,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112484,112495,DB00312,DB00248,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112489,112500,DB09280,DB00248,6,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112490,112501,DB01601,DB00248,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112498,112509,DB06605,DB00248,9,validation,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112503,112514,DB00208,DB00248,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112506,112517,DB00343,DB00248,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112509,112520,DB00176,DB00248,25,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112514,112525,DB00619,DB00248,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112518,112529,DB01261,DB00248,9,validation,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112534,112545,DB08808,DB00248,83,validation,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112538,112549,DB00187,DB00248,83,validation,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112542,112553,DB01359,DB00248,83,validation,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112545,112556,DB00834,DB00248,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112553,112564,DB00582,DB00248,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112558,112569,DB00243,DB00248,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112563,112574,DB04855,DB00248,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112567,112578,DB00188,DB00248,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112570,112581,DB09065,DB00248,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112573,112584,DB01072,DB00248,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112576,112587,DB00091,DB00248,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112577,112588,DB00283,DB00248,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112582,112593,DB04868,DB00248,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112584,112595,DB00531,DB00248,17,validation,ClCCN(CCCl)P1(=O)NCCCO1,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112586,112597,DB00904,DB00248,78,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112589,112600,DB00353,DB00248,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112601,112612,DB01229,DB00248,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112609,112620,DB00881,DB00248,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112617,112628,DB05265,DB00248,9,validation,[H][C@@]12CCC3=CC(C(C)C)=C(C=C3[C@@]1(C)CCC[C@@]2(C)C(O)=O)S(O)(=O)=O,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112619,112630,DB06684,DB00248,25,validation,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112625,112636,DB00216,DB00248,25,validation,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112627,112638,DB08820,DB00248,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112635,112646,DB01078,DB00248,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC
112642,112653,DB00182,DB09068,5,validation,CC(N)CC1=CC=CC=C1,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112643,112654,DB09244,DB09068,5,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112648,112659,DB01626,DB09068,5,validation,CN(CC#C)CC1=CC=CC=C1,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112649,112660,DB00615,DB09068,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112651,112662,DB01154,DB09068,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112653,112664,DB01320,DB09068,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
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112661,112672,DB00849,DB09068,25,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112666,112677,DB09280,DB09068,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112670,112681,DB01601,DB09068,9,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112674,112685,DB00254,DB09068,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112680,112691,DB00661,DB09068,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112690,112701,DB00608,DB09068,5,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112696,112707,DB00176,DB09068,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112700,112711,DB00398,DB09068,5,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112713,112724,DB01263,DB09068,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112717,112728,DB01319,DB09068,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112721,112732,DB01012,DB09068,9,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112728,112739,DB00184,DB09068,5,validation,CN1CCC[C@H]1C1=CN=CC=C1,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112729,112740,DB01026,DB09068,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112731,112742,DB00502,DB09068,5,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112734,112745,DB04855,DB09068,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112743,112754,DB00224,DB09068,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112744,112755,DB09065,DB09068,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112745,112756,DB00976,DB09068,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112748,112759,DB01072,DB09068,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112757,112768,DB09039,DB09068,5,validation,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112760,112771,DB00622,DB09068,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112761,112772,DB09119,DB09068,5,validation,CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112762,112773,DB08899,DB09068,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
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112768,112779,DB00363,DB09068,5,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112784,112795,DB00366,DB09068,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112789,112800,DB09017,DB09068,25,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112796,112807,DB00450,DB09068,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112805,112816,DB00892,DB09068,25,validation,CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112807,112818,DB00334,DB09068,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112808,112819,DB00402,DB09068,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112815,112826,DB00409,DB09068,25,validation,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112818,112829,DB00961,DB09068,25,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112819,112830,DB00295,DB09068,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112827,112838,DB00313,DB09068,25,validation,CCCC(CCC)C(O)=O,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112829,112840,DB00371,DB09068,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112846,112857,DB01224,DB09068,25,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112848,112859,DB00292,DB09068,25,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112853,112864,DB01178,DB09068,25,validation,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112855,112866,DB01065,DB09068,25,validation,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112860,112871,DB01567,DB09068,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112870,112881,DB00907,DB09068,9,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112874,112885,DB00186,DB09068,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112876,112887,DB00297,DB09068,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112879,112890,DB00818,DB09068,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112891,112902,DB00962,DB09068,25,validation,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112895,112906,DB00633,DB09068,25,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112901,112912,DB01545,DB09068,25,validation,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112908,112919,DB00690,DB09068,25,validation,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112909,112920,DB00829,DB09068,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112910,112921,DB01159,DB09068,25,validation,FC(F)(F)C(Cl)Br,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112921,112932,DB01029,DB09068,5,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112935,112946,DB06684,DB09068,25,validation,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112939,112950,DB00680,DB09068,25,validation,CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112945,112956,DB00377,DB09068,78,validation,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112946,112957,DB11699,DB09068,78,validation,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(=O)C1=CNC3=CC=CC=C13)N2C,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
112954,112965,DB00908,DB06684,5,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1
112958,112969,DB00615,DB06684,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1
112962,112973,DB00564,DB06684,8,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1
112970,112981,DB09280,DB06684,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1
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112978,112989,DB00932,DB06684,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1
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112990,113001,DB00619,DB06684,9,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1
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112994,113005,DB00834,DB06684,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1
112997,113008,DB00196,DB06684,9,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1
113001,113012,DB00648,DB06684,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1
113008,113019,DB00243,DB06684,9,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1
113010,113021,DB01211,DB06684,9,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1
113015,113026,DB06595,DB06684,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1
113019,113030,DB00188,DB06684,9,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1
113025,113036,DB06603,DB06684,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1
113050,113061,DB08893,DB06684,5,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1
113054,113065,DB00503,DB06684,5,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1
113062,113073,DB00623,DB06684,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1
113063,113074,DB00490,DB06684,78,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1
113065,113076,DB00904,DB06684,78,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1
113066,113077,DB01614,DB06684,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1
113072,113083,DB00889,DB06684,78,validation,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1
113077,113088,DB00150,DB06684,78,validation,N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1
113079,113090,DB00680,DB06684,25,validation,CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1
113088,113099,DB01609,DB06684,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1
113090,113101,DB00496,DB00918,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113091,113102,DB00182,DB00918,9,validation,CC(N)CC1=CC=CC=C1,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113092,113103,DB09244,DB00918,5,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113095,113106,DB00908,DB00918,5,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113097,113108,DB09241,DB00918,5,validation,[Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113100,113111,DB00615,DB00918,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113106,113117,DB01174,DB00918,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113107,113118,DB00312,DB00918,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113108,113119,DB00238,DB00918,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113112,113123,DB00559,DB00918,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113114,113125,DB01601,DB00918,9,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113118,113129,DB00254,DB00918,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113125,113136,DB00932,DB00918,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113133,113144,DB00608,DB00918,5,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113142,113153,DB00215,DB00918,25,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113146,113157,DB00501,DB00918,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113148,113159,DB00193,DB00918,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113159,113170,DB00333,DB00918,25,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113161,113172,DB00220,DB00918,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113163,113174,DB00648,DB00918,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113166,113177,DB01167,DB00918,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113192,113203,DB01072,DB00918,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113196,113207,DB00268,DB00918,5,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113198,113209,DB09291,DB00918,5,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113199,113210,DB00091,DB00918,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113201,113212,DB06697,DB00918,5,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113204,113215,DB00736,DB00918,5,validation,COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113214,113225,DB00363,DB00918,5,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113215,113226,DB08933,DB00918,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113220,113231,DB08893,DB00918,5,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113222,113233,DB00169,DB00918,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113231,113242,DB00656,DB00918,25,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113233,113244,DB00679,DB00918,5,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113235,113246,DB00907,DB00918,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113247,113258,DB00440,DB00918,5,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113259,113270,DB01685,DB00918,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113262,113273,DB00277,DB00918,5,validation,CN1C2=C(NC=N2)C(=O)N(C)C1=O,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113265,113276,DB00150,DB00918,78,validation,N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113268,113279,DB09042,DB00918,78,validation,CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113273,113284,DB09048,DB00918,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2
113280,113291,DB00805,DB00953,5,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2
113289,113300,DB00238,DB00953,5,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2
113291,113302,DB00370,DB00953,25,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1,CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2
113294,113305,DB00208,DB00953,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2
113296,113307,DB00476,DB00953,25,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2
113301,113312,DB00540,DB00953,25,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2
113304,113315,DB00458,DB00953,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2
113316,113327,DB00320,DB00953,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2
113321,113332,DB09068,DB00953,25,validation,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1,CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2
113325,113336,DB00813,DB00953,25,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2
113328,113339,DB00696,DB00953,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2
113331,113342,DB00757,DB00953,78,validation,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2,CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2
113342,113353,DB00601,DB00953,25,validation,CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1,CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2
113351,113362,DB04839,DB00953,8,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2
113356,113367,DB09244,DB00952,5,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1
113357,113368,DB00780,DB00952,25,validation,NNCCC1=CC=CC=C1,CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1
113358,113369,DB00614,DB00952,5,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1
113359,113370,DB00752,DB00952,25,validation,NC1CC1C1=CC=CC=C1,CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1
113363,113374,DB00924,DB00952,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1
113364,113375,DB00370,DB00952,25,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1,CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1
113371,113382,DB00540,DB00952,25,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1
113372,113383,DB00176,DB00952,25,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1
113377,113388,DB00285,DB00952,25,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1
113381,113392,DB09068,DB00952,25,validation,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1,CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1
113385,113396,DB00813,DB00952,25,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1
113386,113397,DB00454,DB00952,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1
113399,113410,DB00315,DB00952,25,validation,CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12,CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1
113403,113414,DB00805,DB00669,5,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1
113411,113422,DB00321,DB00669,25,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1
113413,113424,DB00476,DB00669,25,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1
113420,113431,DB00458,DB00669,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1
113424,113435,DB09291,DB00669,9,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1
113428,113439,DB00490,DB00669,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1
113439,113450,DB00216,DB00669,25,validation,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2,CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1
113440,113451,DB09042,DB00669,78,validation,CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O,CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1
113451,113462,DB00752,DB00998,25,validation,NC1CC1C1=CC=CC=C1,CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O
113455,113466,DB00238,DB00998,5,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O
113464,113475,DB00726,DB00998,25,validation,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12,CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O
113481,113492,DB00320,DB00998,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O
113482,113493,DB09120,DB00998,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O
113484,113495,DB00207,DB00998,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O
113498,113509,DB08881,DB00998,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O
113502,113513,DB00300,DB00998,5,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O
113504,113515,DB06684,DB00998,25,validation,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1,CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O
113505,113516,DB00669,DB00998,25,validation,CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1,CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O
113508,113519,DB00601,DB00998,25,validation,CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1,CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O
113514,113525,DB00952,DB00998,25,validation,CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1,CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O
113525,113536,DB00908,DB00216,5,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113529,113540,DB00615,DB00216,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113532,113543,DB01320,DB00216,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113536,113547,DB00312,DB00216,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113537,113548,DB00238,DB00216,9,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113538,113549,DB01201,DB00216,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113543,113554,DB01601,DB00216,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113550,113561,DB00661,DB00216,9,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113556,113567,DB00343,DB00216,9,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113559,113570,DB01015,DB00216,5,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113562,113573,DB00227,DB00216,9,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113574,113585,DB00263,DB00216,9,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113577,113588,DB00195,DB00216,5,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113580,113591,DB00203,DB00216,9,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113588,113599,DB01167,DB00216,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113589,113600,DB09074,DB00216,9,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113591,113602,DB00257,DB00216,9,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113606,113617,DB06708,DB00216,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113610,113621,DB00976,DB00216,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113618,113629,DB00268,DB00216,5,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113621,113632,DB00091,DB00216,9,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113623,113634,DB06697,DB00216,5,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113625,113636,DB00349,DB00216,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113626,113637,DB00736,DB00216,5,validation,COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113627,113638,DB00622,DB00216,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113633,113644,DB08873,DB00216,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113636,113647,DB08933,DB00216,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113637,113648,DB04868,DB00216,9,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113641,113652,DB08893,DB00216,5,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113648,113659,DB09198,DB00216,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113650,113661,DB00745,DB00216,5,validation,NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113652,113663,DB09068,DB00216,25,validation,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113655,113666,DB00907,DB00216,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113662,113673,DB00757,DB00216,78,validation,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113668,113679,DB11730,DB00216,9,validation,CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(C=N3)N3CCNCC3)N=C2N1C1CCCC1,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113675,113686,DB05219,DB00216,5,validation,OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113677,113688,DB00549,DB00216,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113690,113701,DB12267,DB00216,8,validation,COC1=CC(=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)N1CCC(CC1)N1CCN(C)CC1,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2
113698,113709,DB00238,DB00315,5,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12
113700,113711,DB00208,DB00315,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12
113715,113726,DB09198,DB00315,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12
113716,113727,DB00207,DB00315,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12
113720,113731,DB00281,DB00315,5,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12
113722,113733,DB00248,DB00315,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12
113728,113739,DB00201,DB00315,5,validation,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12
113730,113741,DB00277,DB00315,5,validation,CN1C2=C(NC=N2)C(=O)N(C)C1=O,CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12
113738,113749,DB09330,DB00315,8,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12
113747,113758,DB00866,DB06709,52,validation,CC(C)NCC(O)COC1=CC=CC=C1CC=C,CC(C[N+](C)(C)C)OC(C)=O
113755,113766,DB01210,DB06709,52,validation,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O,CC(C[N+](C)(C)C)OC(C)=O
113756,113767,DB01580,DB06709,52,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CC(C[N+](C)(C)C)OC(C)=O
113759,113770,DB08808,DB06709,52,validation,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1,CC(C[N+](C)(C)C)OC(C)=O
113760,113771,DB04846,DB06709,52,validation,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O,CC(C[N+](C)(C)C)OC(C)=O
113769,113780,DB01043,DB06709,25,validation,CC12CC3CC(C)(C1)CC(N)(C3)C2,CC(C[N+](C)(C)C)OC(C)=O
113772,113783,DB01245,DB06709,25,validation,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,CC(C[N+](C)(C)C)OC(C)=O
113783,113794,DB00677,DB06709,25,validation,CC(C)OP(F)(=O)OC(C)C,CC(C[N+](C)(C)C)OC(C)=O
113784,113795,DB00944,DB06709,25,validation,CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C,CC(C[N+](C)(C)C)OC(C)=O
113787,113798,DB01199,DB01273,25,validation,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3,[H][C@]12C[C@]([H])(CNC1)C1=CC3=NC=CN=C3C=C21
113793,113804,DB00817,DB01273,9,validation,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1,[H][C@]12C[C@]([H])(CNC1)C1=CC3=NC=CN=C3C=C21
113796,113807,DB00827,DB01273,9,validation,CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12,[H][C@]12C[C@]([H])(CNC1)C1=CC3=NC=CN=C3C=C21
113815,113826,DB00264,DB01273,25,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,[H][C@]12C[C@]([H])(CNC1)C1=CC3=NC=CN=C3C=C21
113818,113829,DB01580,DB01273,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,[H][C@]12C[C@]([H])(CNC1)C1=CC3=NC=CN=C3C=C21
113819,113830,DB01295,DB01273,25,validation,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1,[H][C@]12C[C@]([H])(CNC1)C1=CC3=NC=CN=C3C=C21
113845,113856,DB00545,DB01273,25,validation,CN(C)C(=O)OC1=C[N+](C)=CC=C1,[H][C@]12C[C@]([H])(CNC1)C1=CC3=NC=CN=C3C=C21
113852,113863,DB00585,DB01273,9,validation,CNC(NCCSCC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O,[H][C@]12C[C@]([H])(CNC1)C1=CC3=NC=CN=C3C=C21
113856,113867,DB00483,DB01019,25,validation,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC,CC(C[N+](C)(C)C)OC(N)=O
113860,113871,DB00960,DB01019,25,validation,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2,CC(C[N+](C)(C)C)OC(N)=O
113861,113872,DB00866,DB01019,25,validation,CC(C)NCC(O)COC1=CC=CC=C1CC=C,CC(C[N+](C)(C)C)OC(N)=O
113867,113878,DB00264,DB01019,25,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,CC(C[N+](C)(C)C)OC(N)=O
113879,113890,DB00521,DB01019,25,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,CC(C[N+](C)(C)C)OC(N)=O
113880,113891,DB01359,DB01019,25,validation,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1,CC(C[N+](C)(C)C)OC(N)=O
113886,113897,DB01245,DB01019,25,validation,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,CC(C[N+](C)(C)C)OC(N)=O
113903,113914,DB00483,DB03128,25,validation,[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC,CC(=O)OCC[N+](C)(C)C
113904,113915,DB00752,DB03128,5,validation,NC1CC1C1=CC=CC=C1,CC(=O)OCC[N+](C)(C)C
113906,113917,DB01601,DB03128,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CC(=O)OCC[N+](C)(C)C
113910,113921,DB01118,DB03128,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CC(=O)OCC[N+](C)(C)C
113913,113924,DB00208,DB03128,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CC(=O)OCC[N+](C)(C)C
113914,113925,DB00482,DB03128,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CC(=O)OCC[N+](C)(C)C
113929,113940,DB00866,DB03128,25,validation,CC(C)NCC(O)COC1=CC=CC=C1CC=C,CC(=O)OCC[N+](C)(C)C
113937,113948,DB01210,DB03128,25,validation,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O,CC(=O)OCC[N+](C)(C)C
113938,113949,DB00285,DB03128,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CC(=O)OCC[N+](C)(C)C
113943,113954,DB04846,DB03128,25,validation,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O,CC(=O)OCC[N+](C)(C)C
113948,113959,DB00521,DB03128,25,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,CC(=O)OCC[N+](C)(C)C
113951,113962,DB01203,DB03128,25,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2,CC(=O)OCC[N+](C)(C)C
113954,113965,DB12332,DB03128,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CC(=O)OCC[N+](C)(C)C
113957,113968,DB01026,DB03128,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CC(=O)OCC[N+](C)(C)C
113960,113971,DB00246,DB03128,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CC(=O)OCC[N+](C)(C)C
113962,113973,DB06595,DB03128,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CC(=O)OCC[N+](C)(C)C
113964,113975,DB00289,DB03128,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CC(=O)OCC[N+](C)(C)C
113967,113978,DB00224,DB03128,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CC(=O)OCC[N+](C)(C)C
113969,113980,DB06603,DB03128,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,CC(=O)OCC[N+](C)(C)C
113977,113988,DB00622,DB03128,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CC(=O)OCC[N+](C)(C)C
113982,113993,DB00420,DB03128,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CC(=O)OCC[N+](C)(C)C
113983,113994,DB08893,DB03128,5,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,CC(=O)OCC[N+](C)(C)C
113991,114002,DB00907,DB03128,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CC(=O)OCC[N+](C)(C)C
113995,114006,DB00674,DB03128,25,validation,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3,CC(=O)OCC[N+](C)(C)C
114012,114023,DB00598,DB00411,25,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,[Cl-].C[N+](C)(C)CCOC(N)=O
114016,114027,DB00866,DB00411,25,validation,CC(C)NCC(O)COC1=CC=CC=C1CC=C,[Cl-].C[N+](C)(C)CCOC(N)=O
114018,114029,DB00335,DB00411,25,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,[Cl-].C[N+](C)(C)CCOC(N)=O
114020,114031,DB01193,DB00411,25,validation,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1,[Cl-].C[N+](C)(C)CCOC(N)=O
114027,114038,DB08807,DB00411,25,validation,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1,[Cl-].C[N+](C)(C)CCOC(N)=O
114033,114044,DB00373,DB00411,25,validation,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1,[Cl-].C[N+](C)(C)CCOC(N)=O
114039,114050,DB00358,DB00411,25,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,[Cl-].C[N+](C)(C)CCOC(N)=O
114049,114060,DB00545,DB00411,25,validation,CN(C)C(=O)OC1=C[N+](C)=CC=C1,[Cl-].C[N+](C)(C)CCOC(N)=O
114052,114063,DB00677,DB00411,25,validation,CC(C)OP(F)(=O)OC(C)C,[Cl-].C[N+](C)(C)CCOC(N)=O
114053,114064,DB00944,DB00411,25,validation,CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C,[Cl-].C[N+](C)(C)CCOC(N)=O
114060,114071,DB00615,DB00185,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CC1O[C@@]2(CS1)CN1CCC2CC1
114061,114072,DB00252,DB00185,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CC1O[C@@]2(CS1)CN1CCC2CC1
114089,114100,DB00468,DB00185,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CC1O[C@@]2(CS1)CN1CCC2CC1
114097,114108,DB01149,DB00185,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CC1O[C@@]2(CS1)CN1CCC2CC1
114103,114114,DB00960,DB00185,25,validation,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2,CC1O[C@@]2(CS1)CN1CCC2CC1
114110,114121,DB00264,DB00185,5,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,CC1O[C@@]2(CS1)CN1CCC2CC1
114111,114122,DB01214,DB00185,25,validation,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1,CC1O[C@@]2(CS1)CN1CCC2CC1
114114,114125,DB01580,DB00185,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CC1O[C@@]2(CS1)CN1CCC2CC1
114117,114128,DB08808,DB00185,25,validation,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1,CC1O[C@@]2(CS1)CN1CCC2CC1
114121,114132,DB00187,DB00185,25,validation,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,CC1O[C@@]2(CS1)CN1CCC2CC1
114133,114144,DB00220,DB00185,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CC1O[C@@]2(CS1)CN1CCC2CC1
114141,114152,DB00257,DB00185,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CC1O[C@@]2(CS1)CN1CCC2CC1
114145,114156,DB01211,DB00185,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CC1O[C@@]2(CS1)CN1CCC2CC1
114147,114158,DB00246,DB00185,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CC1O[C@@]2(CS1)CN1CCC2CC1
114150,114161,DB06595,DB00185,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CC1O[C@@]2(CS1)CN1CCC2CC1
114157,114168,DB00224,DB00185,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CC1O[C@@]2(CS1)CN1CCC2CC1
114184,114195,DB08893,DB00185,5,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,CC1O[C@@]2(CS1)CN1CCC2CC1
114186,114197,DB09238,DB00185,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CC1O[C@@]2(CS1)CN1CCC2CC1
114187,114198,DB01075,DB00185,5,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CC1O[C@@]2(CS1)CN1CCC2CC1
114188,114199,DB01043,DB00185,25,validation,CC12CC3CC(C)(C1)CC(N)(C3)C2,CC1O[C@@]2(CS1)CN1CCC2CC1
114194,114205,DB01403,DB00185,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,CC1O[C@@]2(CS1)CN1CCC2CC1
114200,114211,DB01122,DB00185,25,validation,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC1=CC=CC=C1Cl,CC1O[C@@]2(CS1)CN1CCC2CC1
114204,114215,DB01010,DB00185,25,validation,CC[N+](C)(C)C1=CC(O)=CC=C1,CC1O[C@@]2(CS1)CN1CCC2CC1
114209,114220,DB00944,DB00185,25,validation,CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C,CC1O[C@@]2(CS1)CN1CCC2CC1
114212,114223,DB08881,DB00185,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CC1O[C@@]2(CS1)CN1CCC2CC1
114217,114228,DB09048,DB00185,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CC1O[C@@]2(CS1)CN1CCC2CC1
114221,114232,DB00805,DB00184,25,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,CN1CCC[C@H]1C1=CN=CC=C1
114227,114238,DB00752,DB00184,5,validation,NC1CC1C1=CC=CC=C1,CN1CCC[C@H]1C1=CN=CC=C1
114230,114241,DB01045,DB00184,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CN1CCC[C@H]1C1=CN=CC=C1
114233,114244,DB00794,DB00184,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CN1CCC[C@H]1C1=CN=CC=C1
114254,114265,DB08816,DB00184,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,CN1CCC[C@H]1C1=CN=CC=C1
114257,114268,DB08880,DB00184,8,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CN1CCC[C@H]1C1=CN=CC=C1
114259,114270,DB00758,DB00184,5,validation,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl,CN1CCC[C@H]1C1=CN=CC=C1
114263,114274,DB00608,DB00184,5,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CN1CCC[C@H]1C1=CN=CC=C1
114270,114281,DB00215,DB00184,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CN1CCC[C@H]1C1=CN=CC=C1
114275,114286,DB00501,DB00184,9,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CN1CCC[C@H]1C1=CN=CC=C1
114276,114287,DB00398,DB00184,5,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,CN1CCC[C@H]1C1=CN=CC=C1
114279,114290,DB01241,DB00184,5,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,CN1CCC[C@H]1C1=CN=CC=C1
114312,114323,DB00203,DB00184,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CN1CCC[C@H]1C1=CN=CC=C1
114324,114335,DB00257,DB00184,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CN1CCC[C@H]1C1=CN=CC=C1
114327,114338,DB04871,DB00184,5,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,CN1CCC[C@H]1C1=CN=CC=C1
114341,114352,DB00270,DB00184,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CN1CCC[C@H]1C1=CN=CC=C1
114349,114360,DB06414,DB00184,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,CN1CCC[C@H]1C1=CN=CC=C1
114358,114369,DB00349,DB00184,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,CN1CCC[C@H]1C1=CN=CC=C1
114369,114380,DB00363,DB00184,5,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CN1CCC[C@H]1C1=CN=CC=C1
114375,114386,DB08893,DB00184,5,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,CN1CCC[C@H]1C1=CN=CC=C1
114383,114394,DB09198,DB00184,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CN1CCC[C@H]1C1=CN=CC=C1
114398,114409,DB00843,DB00184,25,validation,COC1=C(OC)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1,CN1CCC[C@H]1C1=CN=CC=C1
114400,114411,DB01057,DB00184,25,validation,CCOP(=O)(OCC)SCC[N+](C)(C)C,CN1CCC[C@H]1C1=CN=CC=C1
114401,114412,DB00981,DB00184,25,validation,[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C,CN1CCC[C@H]1C1=CN=CC=C1
114402,114413,DB00772,DB00184,25,validation,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,CN1CCC[C@H]1C1=CN=CC=C1
114409,114420,DB01259,DB00184,5,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,CN1CCC[C@H]1C1=CN=CC=C1
114414,114425,DB00177,DB00184,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CN1CCC[C@H]1C1=CN=CC=C1
114422,114433,DB09073,DB00184,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CN1CCC[C@H]1C1=CN=CC=C1
114429,114440,DB00201,DB00184,5,validation,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,CN1CCC[C@H]1C1=CN=CC=C1
114431,114442,DB00277,DB00184,5,validation,CN1C2=C(NC=N2)C(=O)N(C)C1=O,CN1CCC[C@H]1C1=CN=CC=C1
114434,114445,DB02703,DB00184,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CN1CCC[C@H]1C1=CN=CC=C1
114436,114447,DB06717,DB00184,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CN1CCC[C@H]1C1=CN=CC=C1
114449,114460,DB01174,DB01085,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O
114452,114463,DB01201,DB01085,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O
114461,114472,DB00254,DB01085,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O
114462,114473,DB01254,DB01085,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O
114466,114477,DB00227,DB01085,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O
114467,114478,DB00176,DB01085,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O
114472,114483,DB00960,DB01085,25,validation,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2,CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O
114474,114485,DB00571,DB01085,25,validation,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12,CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O
114475,114486,DB00335,DB01085,25,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O
114482,114493,DB00285,DB01085,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O
114484,114495,DB01295,DB01085,25,validation,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1,CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O
114491,114502,DB00373,DB01085,25,validation,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1,CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O
114494,114505,DB00195,DB01085,25,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O
114497,114508,DB01263,DB01085,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O
114504,114515,DB00582,DB01085,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O
114508,114519,DB00257,DB01085,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O
114511,114522,DB01026,DB01085,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O
114516,114527,DB00951,DB01085,5,validation,NNC(=O)C1=CC=NC=C1,CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O
114522,114533,DB09065,DB01085,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O
114529,114540,DB00283,DB01085,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O
114548,114559,DB00545,DB01085,25,validation,CN(C)C(=O)OC1=C[N+](C)=CC=C1,CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O
114549,114560,DB01400,DB01085,25,validation,CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C,CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O
114558,114569,DB08912,DB01085,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O
114565,114576,DB00699,DB01085,25,validation,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC,CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O
114574,114585,DB00805,DB00344,78,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114577,114588,DB00614,DB00344,78,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114585,114596,DB00312,DB00344,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114589,114600,DB00418,DB00344,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114593,114604,DB01437,DB00344,25,validation,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114608,114619,DB00476,DB00344,78,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114619,114630,DB01261,DB00344,9,validation,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114625,114636,DB06335,DB00344,9,validation,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114633,114644,DB12332,DB00344,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114636,114647,DB05521,DB00344,9,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114637,114648,DB06595,DB00344,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114639,114650,DB00289,DB00344,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114641,114652,DB00224,DB00344,9,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114646,114657,DB09291,DB00344,5,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114652,114663,DB08873,DB00344,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114657,114668,DB01075,DB00344,5,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114669,114680,DB09017,DB00344,25,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114671,114682,DB01028,DB00344,25,validation,COC(F)(F)C(Cl)Cl,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114686,114697,DB09085,DB00344,25,validation,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114688,114699,DB00334,DB00344,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114689,114700,DB00402,DB00344,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114691,114702,DB01452,DB00344,25,validation,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114694,114705,DB08987,DB00344,25,validation,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114696,114707,DB00409,DB00344,25,validation,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114697,114708,DB00408,DB00344,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114701,114712,DB08922,DB00344,25,validation,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114703,114714,DB00801,DB00344,25,validation,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114704,114715,DB00802,DB00344,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114721,114732,DB01215,DB00344,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114740,114751,DB09342,DB00344,25,validation,CCCOC1=CC(N)=CC=C1C(=O)OCCN(CC)CC,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114741,114752,DB01239,DB00344,25,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114743,114754,DB00623,DB00344,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114744,114755,DB00628,DB00344,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114750,114761,DB00186,DB00344,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114752,114763,DB00298,DB00344,25,validation,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114765,114776,DB01623,DB00344,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114773,114784,DB00962,DB00344,25,validation,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114775,114786,DB01618,DB00344,25,validation,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114777,114788,DB00323,DB00344,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114778,114789,DB11609,DB00344,25,validation,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114781,114792,DB01614,DB00344,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114782,114793,DB00475,DB00344,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114783,114794,DB01086,DB00344,25,validation,CCOC(=O)C1=CC=C(N)C=C1,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114785,114796,DB01545,DB00344,25,validation,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114787,114798,DB00683,DB00344,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114794,114805,DB01159,DB00344,25,validation,FC(F)(F)C(Cl)Br,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114797,114808,DB00677,DB00344,9,validation,CC(C)OP(F)(=O)OC(C)C,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114807,114818,DB00519,DB00344,9,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114809,114820,DB00178,DB00344,9,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114813,114824,DB00422,DB00344,25,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114824,114835,DB06201,DB00344,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
114835,114846,DB00614,DB00540,78,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114837,114848,DB01626,DB00540,78,validation,CN(CC#C)CC1=CC=CC=C1,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114841,114852,DB01045,DB00540,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114842,114853,DB01320,DB00540,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114849,114860,DB00673,DB00540,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114850,114861,DB00849,DB00540,6,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114855,114866,DB09280,DB00540,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114859,114870,DB00451,DB00540,49,validation,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114875,114886,DB12598,DB00540,9,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114877,114888,DB08816,DB00540,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114879,114890,DB00208,DB00540,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114883,114894,DB04898,DB00540,9,validation,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114884,114895,DB00343,DB00540,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114885,114896,DB00476,DB00540,78,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114887,114898,DB01015,DB00540,5,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114898,114909,DB00501,DB00540,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114907,114918,DB04876,DB00540,9,validation,OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114925,114936,DB00582,DB00540,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114926,114937,DB01167,DB00540,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114934,114945,DB05521,DB00540,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114937,114948,DB00289,DB00540,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114944,114955,DB06603,DB00540,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114945,114956,DB09054,DB00540,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114946,114957,DB01072,DB00540,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114947,114958,DB06636,DB00540,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114948,114959,DB06414,DB00540,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114957,114968,DB09119,DB00540,5,validation,CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114959,114970,DB06413,DB00540,5,validation,NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114961,114972,DB08873,DB00540,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114962,114973,DB01232,DB00540,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114975,114986,DB00366,DB00540,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114976,114987,DB06204,DB00540,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114980,114991,DB01440,DB00540,25,validation,OCCCC([O-])=O,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
114991,115002,DB01595,DB00540,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115006,115017,DB00831,DB00540,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115013,115024,DB01558,DB00540,25,validation,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115017,115028,DB00807,DB00540,25,validation,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115018,115029,DB00801,DB00540,25,validation,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115019,115030,DB00802,DB00540,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115023,115034,DB00313,DB00540,9,validation,CCCC(CCC)C(O)=O,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115026,115037,DB00327,DB00540,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115037,115048,DB00708,DB00540,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115040,115051,DB01353,DB00540,25,validation,CCCCC1(CC)C(=O)NC(=O)NC1=O,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115060,115071,DB00628,DB00540,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115090,115101,DB01433,DB00540,25,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115092,115103,DB00962,DB00540,25,validation,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115095,115106,DB00455,DB00540,25,validation,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115098,115109,DB00323,DB00540,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115101,115112,DB00497,DB00540,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115108,115119,DB01545,DB00540,25,validation,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115111,115122,DB00228,DB00540,25,validation,FC(F)OC(F)(F)C(F)Cl,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115122,115133,DB00691,DB00540,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115126,115137,DB00488,DB00540,73,validation,CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115128,115139,DB00722,DB00540,9,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115138,115149,DB00178,DB00540,9,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115139,115150,DB00542,DB00540,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115159,115170,DB05265,DB00540,9,validation,[H][C@@]12CCC3=CC(C(C)C)=C(C=C3[C@@]1(C)CCC[C@@]2(C)C(O)=O)S(O)(=O)=O,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115165,115176,DB06201,DB00540,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115169,115180,DB09042,DB00540,78,validation,CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115170,115181,DB00315,DB00540,25,validation,CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115172,115183,DB08820,DB00540,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115175,115186,DB06717,DB00540,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115186,115197,DB00614,DB01149,78,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115187,115198,DB00752,DB01149,25,validation,NC1CC1C1=CC=CC=C1,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115201,115212,DB00849,DB01149,25,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115220,115231,DB00476,DB01149,25,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115225,115236,DB00715,DB01149,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115234,115245,DB06335,DB01149,9,validation,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115240,115251,DB00220,DB01149,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115244,115255,DB01026,DB01149,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115253,115264,DB01072,DB01149,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115256,115267,DB08899,DB01149,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115257,115268,DB05812,DB01149,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115263,115274,DB00503,DB01149,9,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115268,115279,DB00241,DB01149,25,validation,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115269,115280,DB09017,DB01149,25,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115271,115282,DB00660,DB01149,25,validation,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115276,115287,DB01041,DB01149,25,validation,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115284,115295,DB11148,DB01149,25,validation,CCCCOC(=O)C1=CC=C(N)C=C1,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115287,115298,DB01452,DB01149,78,validation,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115290,115301,DB05246,DB01149,25,validation,CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115291,115302,DB00405,DB01149,25,validation,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115299,115310,DB04841,DB01149,25,validation,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115300,115311,DB01235,DB01149,25,validation,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115303,115314,DB06594,DB01149,25,validation,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115309,115320,DB00750,DB01149,25,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115311,115322,DB00899,DB01149,78,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115312,115323,DB00652,DB01149,78,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115318,115329,DB01567,DB01149,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115319,115330,DB09342,DB01149,25,validation,CCCOC1=CC(N)=CC=C1C(=O)OCCN(CC)CC,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115328,115339,DB00898,DB01149,25,validation,CCO,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115342,115353,DB01086,DB01149,25,validation,CCOC(=O)C1=CC=C(N)C=C1,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115355,115366,DB01233,DB01149,25,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115360,115371,DB00722,DB01149,9,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115361,115372,DB00584,DB01149,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115366,115377,DB00790,DB01149,9,validation,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115367,115378,DB00178,DB01149,9,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115372,115383,DB01348,DB01149,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115379,115390,DB00669,DB01149,25,validation,CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115382,115393,DB01246,DB01149,25,validation,CC(CN(C)C)CN1C2=CC=CC=C2SC2=CC=CC=C12,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115384,115395,DB00601,DB01149,78,validation,CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115391,115402,DB09048,DB01149,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
115412,115423,DB00238,DB00321,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115422,115433,DB00599,DB00321,6,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115426,115437,DB00705,DB00321,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115428,115439,DB00279,DB00321,49,validation,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(O)=O,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115432,115443,DB00254,DB00321,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115435,115446,DB01097,DB00321,5,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115459,115470,DB01149,DB00321,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115460,115471,DB06228,DB00321,9,validation,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115471,115482,DB04876,DB00321,9,validation,OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115472,115483,DB01261,DB00321,9,validation,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115473,115484,DB08882,DB00321,9,validation,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115475,115486,DB00285,DB00321,25,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115477,115488,DB01132,DB00321,5,validation,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115480,115491,DB00834,DB00321,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115482,115493,DB00203,DB00321,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115488,115499,DB00582,DB00321,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115493,115504,DB00184,DB00321,5,validation,CN1CCC[C@H]1C1=CN=CC=C1,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115495,115506,DB01211,DB00321,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115512,115523,DB01156,DB00321,5,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115515,115526,DB00283,DB00321,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115518,115529,DB00622,DB00321,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115530,115541,DB00169,DB00321,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115531,115542,DB09238,DB00321,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115533,115544,DB01075,DB00321,5,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115537,115548,DB00745,DB00321,5,validation,NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115541,115552,DB09068,DB00321,25,validation,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115546,115557,DB00241,DB00321,25,validation,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115550,115561,DB00470,DB00321,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115561,115572,DB00486,DB00321,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115562,115573,DB00892,DB00321,25,validation,CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115575,115586,DB00408,DB00321,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115577,115588,DB00961,DB00321,25,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115585,115596,DB00318,DB00321,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115586,115597,DB00313,DB00321,9,validation,CCCC(CCC)C(O)=O,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115599,115610,DB00237,DB00321,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115601,115612,DB00231,DB00321,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115606,115617,DB00750,DB00321,25,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115608,115619,DB00899,DB00321,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115611,115622,DB01178,DB00321,25,validation,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115618,115629,DB01239,DB00321,25,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115624,115635,DB00996,DB00321,25,validation,NCC1(CC(O)=O)CCCCC1,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115626,115637,DB00186,DB00321,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115630,115641,DB00296,DB00321,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115632,115643,DB00818,DB00321,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115641,115652,DB01623,DB00321,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115642,115653,DB01615,DB00321,25,validation,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115643,115654,DB01587,DB00321,25,validation,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115655,115666,DB00497,DB00321,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115661,115672,DB01081,DB00321,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115662,115673,DB00683,DB00321,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115666,115677,DB09009,DB00321,25,validation,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115674,115685,DB01259,DB00321,5,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115676,115687,DB08912,DB00321,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115681,115692,DB01340,DB00321,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115684,115695,DB09477,DB00321,9,validation,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115690,115701,DB00678,DB00321,5,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115691,115702,DB00790,DB00321,9,validation,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115692,115703,DB00178,DB00321,9,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115700,115711,DB09073,DB00321,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115706,115717,DB06290,DB00321,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115713,115724,DB00701,DB00321,9,validation,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115714,115725,DB05265,DB00321,9,validation,[H][C@@]12CCC3=CC(C(C)C)=C(C=C3[C@@]1(C)CCC[C@@]2(C)C(O)=O)S(O)(=O)=O,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115718,115729,DB00212,DB00321,9,validation,[H][C@@](CC1=CC=CC=C1)(CS(=O)(=O)C(C)(C)C)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CC1CCCCC1)[C@@]([H])(O)[C@@]([H])(O)C1CC1,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115728,115739,DB09048,DB00321,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115730,115741,DB00377,DB00321,78,validation,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115733,115744,DB09330,DB00321,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
115736,115747,DB00496,DB00656,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1
115745,115756,DB01320,DB00656,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1
115749,115760,DB00312,DB00656,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1
115754,115765,DB00418,DB00656,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1
115757,115768,DB09280,DB00656,6,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1
115771,115782,DB01017,DB00656,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1
115776,115787,DB00619,DB00656,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1
115796,115807,DB01026,DB00656,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1
115807,115818,DB00976,DB00656,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1
115809,115820,DB09054,DB00656,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1
115812,115823,DB01156,DB00656,5,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1
115815,115826,DB00283,DB00656,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1
115816,115827,DB00349,DB00656,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1
115818,115829,DB08899,DB00656,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1
115822,115833,DB08933,DB00656,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1
115825,115836,DB09238,DB00656,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1
115829,115840,DB00366,DB00656,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1
115836,115847,DB06690,DB00656,25,validation,[O-][N+]#N,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1
115837,115848,DB00450,DB00656,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1
115852,115863,DB01558,DB00656,25,validation,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1
115872,115883,DB00753,DB00656,25,validation,FC(F)OC(Cl)C(F)(F)F,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1
115875,115886,DB00623,DB00656,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1
115878,115889,DB01198,DB00656,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1
115929,115940,DB01609,DB00656,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1
115937,115948,DB01154,DB00543,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
115942,115953,DB00238,DB00543,5,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
115943,115954,DB00849,DB00543,6,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
115953,115964,DB00279,DB00543,49,validation,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(O)=O,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
115956,115967,DB00321,DB00543,25,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
115965,115976,DB04898,DB00543,9,validation,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
115971,115982,DB00006,DB00543,9,validation,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
115973,115984,DB00458,DB00543,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
115975,115986,DB06228,DB00543,9,validation,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
115982,115993,DB06203,DB00543,9,validation,CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
115985,115996,DB01580,DB00543,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
115988,115999,DB00834,DB00543,75,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
115991,116002,DB01319,DB00543,9,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
115992,116003,DB00220,DB00543,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
115993,116004,DB01012,DB00543,9,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
115997,116008,DB01026,DB00543,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116004,116015,DB09065,DB00543,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116007,116018,DB01156,DB00543,5,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116008,116019,DB09291,DB00543,5,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116016,116027,DB08893,DB00543,5,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116020,116031,DB00503,DB00543,5,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116025,116036,DB09068,DB00543,25,validation,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116029,116040,DB12532,DB00543,25,validation,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116030,116041,DB00241,DB00543,25,validation,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116031,116042,DB09017,DB00543,25,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116034,116045,DB00470,DB00543,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116040,116051,DB00653,DB00543,53,validation,[Mg++].[O-]S([O-])(=O)=O,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116043,116054,DB01466,DB00543,25,validation,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116046,116057,DB00892,DB00543,25,validation,CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116047,116058,DB00508,DB00543,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116048,116059,DB09085,DB00543,25,validation,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116050,116061,DB00334,DB00543,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116051,116062,DB00402,DB00543,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116056,116067,DB08987,DB00543,25,validation,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116057,116068,DB00405,DB00543,25,validation,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116062,116073,DB00961,DB00543,25,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116064,116075,DB08922,DB00543,25,validation,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116065,116076,DB00807,DB00543,25,validation,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116067,116078,DB00802,DB00543,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116069,116080,DB01551,DB00543,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116072,116083,DB09286,DB00543,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116074,116085,DB00327,DB00543,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116077,116088,DB00341,DB00543,25,validation,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116089,116100,DB00231,DB00543,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116091,116102,DB01161,DB00543,25,validation,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116092,116103,DB01544,DB00543,25,validation,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116096,116107,DB00899,DB00543,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116100,116111,DB01065,DB00543,25,validation,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116102,116113,DB01227,DB00543,25,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116110,116121,DB01192,DB00543,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116111,116122,DB01198,DB00543,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116117,116128,DB00186,DB00543,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116122,116133,DB06770,DB00543,25,validation,OCC1=CC=CC=C1,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116123,116134,DB00818,DB00543,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116124,116135,DB01356,DB00543,21,validation,[Li+],ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116126,116137,DB09225,DB00543,25,validation,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116127,116138,DB00645,DB00543,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116129,116140,DB09345,DB00543,25,validation,CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116138,116149,DB00281,DB00543,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116142,116153,DB00844,DB00543,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116156,116167,DB00427,DB00543,25,validation,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116162,116173,DB00854,DB00543,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116163,116174,DB09009,DB00543,25,validation,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116165,116176,DB00829,DB00543,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116173,116184,DB01340,DB00543,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116190,116201,DB05265,DB00543,9,validation,[H][C@@]12CCC3=CC(C(C)C)=C(C=C3[C@@]1(C)CCC[C@@]2(C)C(O)=O)S(O)(=O)=O,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116191,116202,DB01597,DB00543,9,validation,N[C@@H](CSCCCC\C=C(/NC(=O)[C@H]1CC1(C)C)C(=O)O)C(=O)O,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116192,116203,DB06684,DB00543,25,validation,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116193,116204,DB11586,DB00543,9,validation,[H][C@@](N=C(O)OC(C)(C)C)(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=NC=C(OC)C2=C1C=C(Cl)C=C2)C(C)(C)C,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116195,116206,DB09570,DB00543,9,validation,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116198,116209,DB01246,DB00543,25,validation,CC(CN(C)C)CN1C2=CC=CC=C2SC2=CC=CC=C12,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
116215,116226,DB01154,DB00726,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116218,116229,DB00564,DB00726,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116222,116233,DB00238,DB00726,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116231,116242,DB01355,DB00726,6,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116236,116247,DB00705,DB00726,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116240,116251,DB00278,DB00726,9,validation,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116244,116255,DB09167,DB00726,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116245,116256,DB00321,DB00726,25,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116248,116259,DB00661,DB00726,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116249,116260,DB00932,DB00726,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116252,116263,DB00446,DB00726,5,validation,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116258,116269,DB00472,DB00726,25,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116259,116270,DB01015,DB00726,5,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116267,116278,DB00176,DB00726,25,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116272,116283,DB06228,DB00726,9,validation,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116274,116285,DB00398,DB00726,5,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116276,116287,DB01104,DB00726,25,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116283,116294,DB01261,DB00726,9,validation,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116288,116299,DB01580,DB00726,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116294,116305,DB00484,DB00726,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116310,116321,DB00625,DB00726,25,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116324,116335,DB06414,DB00726,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116327,116338,DB00091,DB00726,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116332,116343,DB00273,DB00726,25,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116337,116348,DB08873,DB00726,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116338,116349,DB01232,DB00726,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116348,116359,DB00857,DB00726,5,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116349,116360,DB00745,DB00726,5,validation,NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116353,116364,DB09068,DB00726,25,validation,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116355,116366,DB01563,DB00726,25,validation,OC(O)C(Cl)(Cl)Cl,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116357,116368,DB12532,DB00726,25,validation,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116358,116369,DB00241,DB00726,25,validation,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116359,116370,DB09017,DB00726,25,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116361,116372,DB01028,DB00726,25,validation,COC(F)(F)C(Cl)Cl,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116371,116382,DB01463,DB00726,25,validation,CCNC1C2CCC(C2)C1C1=CC=CC=C1,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116376,116387,DB00508,DB00726,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116395,116406,DB00807,DB00726,25,validation,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116398,116409,DB00527,DB00726,25,validation,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116404,116415,DB00327,DB00726,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116407,116418,DB00341,DB00726,25,validation,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116408,116419,DB00434,DB00726,25,validation,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116423,116434,DB09224,DB00726,25,validation,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116425,116436,DB06738,DB00726,25,validation,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116428,116439,DB06288,DB00726,25,validation,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116429,116440,DB01178,DB00726,25,validation,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116436,116447,DB01239,DB00726,25,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116437,116448,DB01238,DB00726,25,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116441,116452,DB01198,DB00726,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116444,116455,DB00907,DB00726,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116445,116456,DB00996,DB00726,25,validation,NCC1(CC(O)=O)CCCCC1,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116446,116457,DB00189,DB00726,25,validation,[H]C(Cl)=CC(O)(CC)C#C,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116447,116458,DB00186,DB00726,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116450,116461,DB00297,DB00726,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116453,116464,DB00818,DB00726,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116464,116475,DB01615,DB00726,25,validation,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116465,116476,DB01587,DB00726,25,validation,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116468,116479,DB00281,DB00726,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116470,116481,DB13025,DB00726,25,validation,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116477,116488,DB01002,DB00726,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116479,116490,DB11609,DB00726,25,validation,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116483,116494,DB00475,DB00726,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116486,116497,DB09166,DB00726,25,validation,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116488,116499,DB01545,DB00726,25,validation,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116506,116517,DB00488,DB00726,73,validation,CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116507,116518,DB01340,DB00726,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116510,116521,DB09477,DB00726,9,validation,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116511,116522,DB00177,DB00726,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116514,116525,DB00519,DB00726,9,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116530,116541,DB06290,DB00726,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116532,116543,DB01685,DB00726,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116533,116544,DB01348,DB00726,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116536,116547,DB01597,DB00726,9,validation,N[C@@H](CSCCCC\C=C(/NC(=O)[C@H]1CC1(C)C)C(=O)O)C(=O)O,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116540,116551,DB09570,DB00726,9,validation,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116550,116561,DB02703,DB00726,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116551,116562,DB09048,DB00726,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116555,116566,DB09330,DB00726,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12
116559,116570,DB00182,DB01142,39,validation,CC(N)CC1=CC=CC=C1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116564,116575,DB00780,DB01142,25,validation,NNCCC1=CC=CC=C1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116575,116586,DB00794,DB01142,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116578,116589,DB00238,DB01142,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116584,116595,DB00559,DB01142,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116597,116608,DB00278,DB01142,9,validation,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116603,116614,DB06605,DB01142,9,validation,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116605,116616,DB00768,DB01142,25,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116613,116624,DB00482,DB01142,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116615,116626,DB04898,DB01142,9,validation,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116616,116627,DB00343,DB01142,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116623,116634,DB00543,DB01142,25,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116624,116635,DB00540,DB01142,25,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116635,116646,DB00398,DB01142,5,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116638,116649,DB01241,DB01142,5,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116643,116654,DB04876,DB01142,9,validation,OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116646,116657,DB06203,DB01142,9,validation,CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116651,116662,DB00834,DB01142,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116658,116669,DB00582,DB01142,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116663,116674,DB00213,DB01142,5,validation,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116664,116675,DB05521,DB01142,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116669,116680,DB01264,DB01142,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116673,116684,DB00976,DB01142,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116675,116686,DB09054,DB01142,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116697,116708,DB01075,DB01142,5,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116703,116714,DB00366,DB01142,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116709,116720,DB12532,DB01142,25,validation,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116717,116728,DB06690,DB01142,25,validation,[O-][N+]#N,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116718,116729,DB06716,DB01142,25,validation,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116726,116737,DB01068,DB01142,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116732,116743,DB11148,DB01142,25,validation,CCCCOC(=O)C1=CC=C(N)C=C1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116741,116752,DB01114,DB01142,25,validation,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116742,116753,DB00405,DB01142,25,validation,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116744,116755,DB00409,DB01142,25,validation,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116747,116758,DB00961,DB01142,25,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116748,116759,DB00295,DB01142,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116756,116767,DB00318,DB01142,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116758,116769,DB09286,DB01142,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116769,116780,DB00897,DB01142,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116775,116786,DB01353,DB01142,25,validation,CCCCC1(CC)C(=O)NC(=O)NC1=O,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116806,116817,DB00186,DB01142,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116812,116823,DB06770,DB01142,25,validation,OCC1=CC=CC=C1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116820,116831,DB09345,DB01142,25,validation,CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116822,116833,DB00391,DB01142,25,validation,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116824,116835,DB01623,DB01142,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116828,116839,DB01589,DB01142,25,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116829,116840,DB00281,DB01142,5,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116834,116845,DB00844,DB01142,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116835,116846,DB01618,DB01142,25,validation,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116837,116848,DB00455,DB01142,25,validation,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116838,116849,DB00454,DB01142,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116841,116852,DB11609,DB01142,25,validation,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116845,116856,DB00475,DB01142,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116847,116858,DB01086,DB01142,25,validation,CCOC(=O)C1=CC=C(N)C=C1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116852,116863,DB01081,DB01142,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116853,116864,DB00683,DB01142,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116854,116865,DB00228,DB01142,25,validation,FC(F)OC(F)(F)C(F)Cl,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116879,116890,DB01197,DB01142,9,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116881,116892,DB00519,DB01142,9,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
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116889,116900,DB00205,DB01142,5,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116893,116904,DB00322,DB01142,5,validation,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116905,116916,DB01685,DB01142,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116914,116925,DB11586,DB01142,9,validation,[H][C@@](N=C(O)OC(C)(C)C)(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=NC=C(OC)C2=C1C=C(Cl)C=C2)C(C)(C)C,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116923,116934,DB09042,DB01142,78,validation,CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116934,116945,DB11699,DB01142,78,validation,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(=O)C1=CNC3=CC=CC=C13)N2C,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116935,116946,DB04839,DB01142,8,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
116953,116964,DB01466,DB09245,25,validation,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CC1=CC(=CC=C1)N1CC(CO)OC1=O
116962,116973,DB01192,DB09245,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CC1=CC(=CC=C1)N1CC(CO)OC1=O
116971,116982,DB00854,DB09245,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,CC1=CC(=CC=C1)N1CC(CO)OC1=O
116973,116984,DB00488,DB09245,73,validation,CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C,CC1=CC(=CC=C1)N1CC(CO)OC1=O
116976,116987,DB09209,DB09245,78,validation,[H][C@@]12OC3=C(OCCN4CCOCC4)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CC1=CC(=CC=C1)N1CC(CO)OC1=O
116978,116989,DB01037,DB00614,61,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O
116985,116996,DB00564,DB00614,25,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O
116989,117000,DB00193,DB00614,71,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O
117006,117017,DB00844,DB00614,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O
117009,117020,DB00647,DB00614,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O
117014,117025,DB00150,DB00614,78,validation,N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O
117032,117043,DB00673,DB01037,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117037,117048,DB00474,DB01037,66,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117039,117050,DB01355,DB01037,66,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117044,117055,DB00924,DB01037,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117050,117061,DB09167,DB01037,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117056,117067,DB00208,DB01037,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117063,117074,DB00472,DB01037,25,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117064,117075,DB00726,DB01037,25,validation,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117066,117077,DB00543,DB01037,25,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117070,117081,DB00176,DB01037,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117077,117088,DB00398,DB01037,5,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117081,117092,DB01095,DB01037,5,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117086,117097,DB00285,DB01037,25,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117088,117099,DB01263,DB01037,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117095,117106,DB00823,DB01037,9,validation,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](OC(C)=O)C=C3CC[C@@]21[H],C[C@H](CC1=CC=CC=C1)N(C)CC#C
117100,117111,DB12332,DB01037,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117101,117112,DB00257,DB01037,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117102,117113,DB00184,DB01037,5,validation,CN1CCC[C@H]1C1=CN=CC=C1,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117118,117129,DB00224,DB01037,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117126,117137,DB00921,DB01037,25,validation,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117133,117144,DB00736,DB01037,5,validation,COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117135,117146,DB00273,DB01037,5,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117139,117150,DB05812,DB01037,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117151,117162,DB00169,DB01037,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117158,117169,DB01196,DB01037,9,validation,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H],C[C@H](CC1=CC=CC=C1)N(C)CC#C
117172,117183,DB01551,DB01037,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117174,117185,DB00313,DB01037,5,validation,CCCC(CCC)C(O)=O,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117176,117187,DB06738,DB01037,25,validation,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117182,117193,DB01192,DB01037,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117203,117214,DB00248,DB01037,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117216,117227,DB00852,DB01037,25,validation,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117218,117229,DB09292,DB01037,25,validation,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117229,117240,DB00413,DB01037,25,validation,CCCN[C@H]1CCC2=C(C1)SC(N)=N2,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117232,117243,DB00205,DB01037,5,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117233,117244,DB00544,DB01037,5,validation,FC1=CNC(=O)NC1=O,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117234,117245,DB01101,DB01037,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117241,117252,DB00937,DB01037,25,validation,CCN(CC)C(C)C(=O)C1=CC=CC=C1,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117244,117255,DB00379,DB01037,5,validation,CC(N)COC1=C(C)C=CC=C1C,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117246,117257,DB06290,DB01037,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117248,117259,DB01685,DB01037,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117253,117264,DB00669,DB01037,25,validation,CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117254,117265,DB00150,DB01037,78,validation,N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117257,117268,DB09042,DB01037,78,validation,CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117263,117274,DB02703,DB01037,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117264,117275,DB09048,DB01037,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117265,117276,DB06717,DB01037,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,C[C@H](CC1=CC=CC=C1)N(C)CC#C
117271,117282,DB04839,DB01037,8,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],C[C@H](CC1=CC=CC=C1)N(C)CC#C
117277,117288,DB09244,DB01168,61,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,CNNCC1=CC=C(C=C1)C(=O)NC(C)C
117280,117291,DB09245,DB01168,61,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CNNCC1=CC=C(C=C1)C(=O)NC(C)C
117281,117292,DB00564,DB01168,25,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CNNCC1=CC=C(C=C1)C(=O)NC(C)C
117284,117295,DB00924,DB01168,78,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CNNCC1=CC=C(C=C1)C(=O)NC(C)C
117285,117296,DB00321,DB01168,25,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CNNCC1=CC=C(C=C1)C(=O)NC(C)C
117293,117304,DB00543,DB01168,25,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,CNNCC1=CC=C(C=C1)C(=O)NC(C)C
117294,117305,DB00540,DB01168,25,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CNNCC1=CC=C(C=C1)C(=O)NC(C)C
117296,117307,DB00176,DB01168,25,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CNNCC1=CC=C(C=C1)C(=O)NC(C)C
117300,117311,DB00715,DB01168,25,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,CNNCC1=CC=C(C=C1)C(=O)NC(C)C
117301,117312,DB01149,DB01168,25,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CNNCC1=CC=C(C=C1)C(=O)NC(C)C
117302,117313,DB01104,DB01168,25,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CNNCC1=CC=C(C=C1)C(=O)NC(C)C
117303,117314,DB00193,DB01168,71,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,CNNCC1=CC=C(C=C1)C(=O)NC(C)C
117309,117320,DB06204,DB01168,25,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CNNCC1=CC=C(C=C1)C(=O)NC(C)C
117311,117322,DB00611,DB01168,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,CNNCC1=CC=C(C=C1)C(=O)NC(C)C
117317,117328,DB00318,DB01168,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CNNCC1=CC=C(C=C1)C(=O)NC(C)C
117320,117331,DB06738,DB01168,25,validation,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1,CNNCC1=CC=C(C=C1)C(=O)NC(C)C
117335,117346,DB00854,DB01168,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,CNNCC1=CC=C(C=C1)C(=O)NC(C)C
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117347,117358,DB01229,DB01168,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,CNNCC1=CC=C(C=C1)C(=O)NC(C)C
117349,117360,DB01248,DB01168,25,validation,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,CNNCC1=CC=C(C=C1)C(=O)NC(C)C
117350,117361,DB06772,DB01168,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,CNNCC1=CC=C(C=C1)C(=O)NC(C)C
117355,117366,DB01255,DB01168,25,validation,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN,CNNCC1=CC=C(C=C1)C(=O)NC(C)C
117360,117371,DB00216,DB01168,25,validation,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2,CNNCC1=CC=C(C=C1)C(=O)NC(C)C
117365,117376,DB00952,DB01168,25,validation,CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1,CNNCC1=CC=C(C=C1)C(=O)NC(C)C
117367,117378,DB11699,DB01168,78,validation,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(=O)C1=CNC3=CC=CC=C13)N2C,CNNCC1=CC=C(C=C1)C(=O)NC(C)C
117368,117379,DB01396,DB01168,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,CNNCC1=CC=C(C=C1)C(=O)NC(C)C
117371,117382,DB01092,DB01168,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,CNNCC1=CC=C(C=C1)C(=O)NC(C)C
117373,117384,DB00805,DB09244,61,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1
117377,117388,DB01367,DB09244,61,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1
117380,117391,DB00924,DB09244,78,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1
117381,117392,DB09289,DB09244,25,validation,CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1
117382,117393,DB01420,DB09244,25,validation,[H][C@@]12CC[C@H](OC(=O)CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1
117383,117394,DB00193,DB09244,71,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1
117404,117415,DB00647,DB09244,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1
117406,117417,DB00854,DB09244,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1
117408,117419,DB00390,DB09244,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1
117412,117423,DB01248,DB09244,25,validation,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1
117418,117429,DB01092,DB09244,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1
117420,117431,DB00805,DB00202,9,validation,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
117421,117432,DB00780,DB00202,72,validation,NNCCC1=CC=CC=C1,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
117423,117434,DB00908,DB00202,72,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
117425,117436,DB09104,DB00202,72,validation,[OH-].[OH-].[Mg++],C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
117430,117441,DB09093,DB00202,72,validation,[H][C@]12C[C@@]3([H])[C@]([H])(N(C)C)C(O)=C(C(O)=N)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C(O)C=CC(Cl)=C1[C@@]2(C)O,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
117431,117442,DB00618,DB00202,72,validation,[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
117441,117452,DB00479,DB00202,76,validation,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
117452,117463,DB00452,DB00202,76,validation,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
117462,117473,DB00887,DB00202,38,validation,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
117467,117478,DB00843,DB00202,9,validation,COC1=C(OC)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
117469,117480,DB01057,DB00202,9,validation,CCOP(=O)(OCC)SCC[N+](C)(C)C,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
117475,117486,DB01233,DB00202,9,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
117476,117487,DB00677,DB00202,9,validation,CC(C)OP(F)(=O)OC(C)C,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
117483,117494,DB01190,DB00202,72,validation,[H][C@@](C)(Cl)[C@@]([H])(N=C(O)[C@]1([H])C[C@@]([H])(CCC)CN1C)[C@@]1([H])O[C@]([H])(SC)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
117488,117499,DB01205,DB09072,53,validation,CCOC(=O)C1=C2CN(C)C(=O)C3=C(C=CC(F)=C3)N2C=N1,[Na+].OCCCC([O-])=O
117492,117503,DB00898,DB09072,53,validation,CCO,[Na+].OCCCC([O-])=O
117500,117511,DB00615,DB00675,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
117501,117512,DB00252,DB00675,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
117504,117515,DB00564,DB00675,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
117514,117525,DB09280,DB00675,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
117519,117530,DB01254,DB00675,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
117526,117537,DB00208,DB00675,11,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
117531,117542,DB00476,DB00675,11,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
117535,117546,DB00468,DB00675,11,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
117536,117547,DB00359,DB00675,5,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
117538,117549,DB00176,DB00675,11,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
117540,117551,DB00215,DB00675,11,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
117542,117553,DB00458,DB00675,11,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
117543,117554,DB00715,DB00675,9,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
117546,117557,DB00398,DB00675,5,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
117549,117560,DB01241,DB00675,5,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
117557,117568,DB01263,DB00675,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
117560,117571,DB00333,DB00675,11,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
117565,117576,DB00582,DB00675,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
117567,117578,DB09074,DB00675,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
117574,117585,DB00502,DB00675,11,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
117583,117594,DB01264,DB00675,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
117586,117597,DB00270,DB00675,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
117587,117598,DB00224,DB00675,11,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
117594,117605,DB06414,DB00675,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
117597,117608,DB09291,DB00675,11,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
117603,117614,DB00736,DB00675,5,validation,COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
117604,117615,DB00622,DB00675,11,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
117629,117640,DB00313,DB00675,5,validation,CCCC(CCC)C(O)=O,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
117635,117646,DB00696,DB00675,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
117638,117649,DB01200,DB00675,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
117642,117653,DB09063,DB00675,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
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117651,117662,DB00544,DB00675,5,validation,FC1=CNC(=O)NC1=O,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
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117676,117687,DB00511,DB00675,16,validation,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
117677,117688,DB01092,DB00675,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
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117685,117696,DB00615,DB08901,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
117686,117697,DB00252,DB08901,8,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
117691,117702,DB01174,DB08901,8,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
117693,117704,DB00238,DB08901,8,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
117713,117724,DB00476,DB08901,5,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
117714,117725,DB00472,DB08901,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
117716,117727,DB01015,DB08901,5,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
117721,117732,DB00215,DB08901,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
117723,117734,DB00458,DB08901,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
117729,117740,DB00263,DB08901,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
117733,117744,DB00195,DB08901,5,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
117740,117751,DB00220,DB08901,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
117746,117757,DB09074,DB08901,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
117748,117759,DB00257,DB08901,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
117749,117760,DB01026,DB08901,9,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
117754,117765,DB04855,DB08901,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
117763,117774,DB00270,DB08901,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
117767,117778,DB06603,DB08901,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
117769,117780,DB01072,DB08901,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
117770,117781,DB06636,DB08901,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
117774,117785,DB09291,DB08901,9,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
117775,117786,DB00091,DB08901,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
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117777,117788,DB06697,DB08901,5,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
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117784,117795,DB08873,DB08901,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
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117804,117815,DB00440,DB08901,5,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
117808,117819,DB01229,DB08901,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
117810,117821,DB00678,DB08901,5,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
117817,117828,DB01685,DB08901,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
117821,117832,DB06717,DB08901,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
117824,117835,DB00511,DB08901,16,validation,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
117826,117837,DB06210,DB08901,9,validation,CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
117831,117842,DB00780,DB00818,25,validation,NNCCC1=CC=CC=C1,CC(C)C1=CC=CC(C(C)C)=C1O
117832,117843,DB01171,DB00818,5,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,CC(C)C1=CC=CC(C(C)C)=C1O
117833,117844,DB00752,DB00818,5,validation,NC1CC1C1=CC=CC=C1,CC(C)C1=CC=CC(C(C)C)=C1O
117834,117845,DB00615,DB00818,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CC(C)C1=CC=CC(C(C)C)=C1O
117839,117850,DB00794,DB00818,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CC(C)C1=CC=CC(C(C)C)=C1O
117841,117852,DB00312,DB00818,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CC(C)C1=CC=CC(C(C)C)=C1O
117842,117853,DB00238,DB00818,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CC(C)C1=CC=CC(C(C)C)=C1O
117845,117856,DB00418,DB00818,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CC(C)C1=CC=CC(C(C)C)=C1O
117850,117861,DB00705,DB00818,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CC(C)C1=CC=CC(C(C)C)=C1O
117852,117863,DB00675,DB00818,5,validation,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1,CC(C)C1=CC=CC(C(C)C)=C1O
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117860,117871,DB08816,DB00818,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,CC(C)C1=CC=CC(C(C)C)=C1O
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117911,117922,DB04871,DB00818,5,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,CC(C)C1=CC=CC(C(C)C)=C1O
117919,117930,DB00188,DB00818,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CC(C)C1=CC=CC(C(C)C)=C1O
117920,117931,DB00270,DB00818,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CC(C)C1=CC=CC(C(C)C)=C1O
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117949,117960,DB09120,DB00818,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,CC(C)C1=CC=CC(C(C)C)=C1O
117950,117961,DB01075,DB00818,5,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)C1=CC=CC(C(C)C)=C1O
117963,117974,DB00450,DB00818,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CC(C)C1=CC=CC(C(C)C)=C1O
117964,117975,DB00653,DB00818,53,validation,[Mg++].[O-]S([O-])(=O)=O,CC(C)C1=CC=CC(C(C)C)=C1O
117979,117990,DB00237,DB00818,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,CC(C)C1=CC=CC(C(C)C)=C1O
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118038,118049,DB01101,DB00818,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,CC(C)C1=CC=CC(C(C)C)=C1O
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118070,118081,DB00564,DB00863,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
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118077,118088,DB00446,DB00863,5,validation,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
118091,118102,DB00501,DB00863,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
118102,118113,DB04871,DB00863,5,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
118104,118115,DB00246,DB00863,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
118111,118122,DB01264,DB00863,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
118113,118124,DB06708,DB00863,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
118114,118125,DB09065,DB00863,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
118118,118129,DB00268,DB00863,5,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
118126,118137,DB00273,DB00863,5,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
118127,118138,DB09119,DB00863,5,validation,CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
118133,118144,DB00420,DB00863,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
118135,118146,DB08893,DB00863,5,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
118136,118147,DB00338,DB00863,5,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
118140,118151,DB01075,DB00863,5,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
118154,118165,DB01253,DB00863,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
118156,118167,DB00865,DB00863,39,validation,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
118162,118173,DB01576,DB00863,39,validation,C[C@H](N)CC1=CC=CC=C1,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
118168,118179,DB06290,DB00863,5,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
118170,118181,DB00300,DB00863,5,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
118177,118188,DB01609,DB00863,9,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
118178,118189,DB00496,DB01392,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
118181,118192,DB00252,DB01392,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
118183,118194,DB01320,DB01392,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
118218,118229,DB00215,DB01392,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
118222,118233,DB01149,DB01392,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
118226,118237,DB00263,DB01392,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
118228,118239,DB00834,DB01392,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
118230,118241,DB00203,DB01392,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
118231,118242,DB00196,DB01392,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
118233,118244,DB01319,DB01392,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
118234,118245,DB00220,DB01392,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
118235,118246,DB08865,DB01392,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
118244,118255,DB01026,DB01392,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
118252,118263,DB00951,DB01392,5,validation,NNC(=O)C1=CC=NC=C1,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
118256,118267,DB06708,DB01392,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
118268,118279,DB00091,DB01392,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
118286,118297,DB00857,DB01392,5,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
118290,118301,DB08912,DB01392,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
118291,118302,DB09063,DB01392,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
118292,118303,DB08881,DB01392,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
118295,118306,DB08820,DB01392,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
118296,118307,DB02703,DB01392,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
118299,118310,DB09330,DB01392,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2
118304,118315,DB00238,DB00592,5,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,C1CNCCN1
118306,118317,DB00705,DB00592,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,C1CNCCN1
118313,118324,DB00472,DB00592,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,C1CNCCN1
118316,118327,DB00176,DB00592,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,C1CNCCN1
118321,118332,DB00715,DB00592,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,C1CNCCN1
118335,118346,DB00246,DB00592,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,C1CNCCN1
118338,118349,DB00951,DB00592,5,validation,NNC(=O)C1=CC=NC=C1,C1CNCCN1
118344,118355,DB06603,DB00592,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,C1CNCCN1
118348,118359,DB00283,DB00592,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,C1CNCCN1
118349,118360,DB06697,DB00592,5,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,C1CNCCN1
118355,118366,DB04868,DB00592,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,C1CNCCN1
118362,118373,DB00503,DB00592,5,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,C1CNCCN1
118366,118377,DB09118,DB00592,5,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,C1CNCCN1
118367,118378,DB01403,DB00592,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,C1CNCCN1
118372,118383,DB00908,DB01228,5,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C
118376,118387,DB00705,DB01228,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C
118382,118393,DB00476,DB01228,5,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C
118385,118396,DB00468,DB01228,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C
118386,118397,DB00176,DB01228,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C
118387,118398,DB01151,DB01228,5,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C
118388,118399,DB00215,DB01228,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C
118389,118400,DB01242,DB01228,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C
118390,118401,DB00458,DB01228,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C
118398,118409,DB01012,DB01228,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C
118405,118416,DB00246,DB01228,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C
118409,118420,DB00289,DB01228,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C
118410,118421,DB01264,DB01228,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C
118412,118423,DB00224,DB01228,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C
118419,118430,DB06697,DB01228,5,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C
118420,118431,DB09039,DB01228,5,validation,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1,COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C
118421,118432,DB00349,DB01228,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C
118426,118437,DB00477,DB01228,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C
118431,118442,DB01075,DB01228,5,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C
118438,118449,DB00496,DB12332,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118443,118454,DB01045,DB12332,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118445,118456,DB00564,DB12332,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118467,118478,DB00472,DB12332,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118468,118479,DB00608,DB12332,5,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118470,118481,DB00227,DB12332,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118473,118484,DB01242,DB12332,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118475,118486,DB00715,DB12332,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118481,118492,DB00195,DB12332,5,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118490,118501,DB00648,DB12332,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118497,118508,DB01211,DB12332,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118502,118513,DB06595,DB12332,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118506,118517,DB00188,DB12332,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118508,118519,DB00270,DB12332,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118509,118520,DB00224,DB12332,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118513,118524,DB09054,DB12332,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118514,118525,DB01072,DB12332,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118516,118527,DB01156,DB12332,5,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118517,118528,DB00268,DB12332,5,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118523,118534,DB00349,DB12332,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118525,118536,DB08899,DB12332,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118526,118537,DB05812,DB12332,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118528,118539,DB01232,DB12332,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118531,118542,DB04868,DB12332,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118535,118546,DB08893,DB12332,5,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118540,118551,DB00503,DB12332,5,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118544,118555,DB00531,DB12332,17,validation,ClCCN(CCCl)P1(=O)NCCCO1,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118549,118560,DB00353,DB12332,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118553,118564,DB00390,DB12332,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118554,118565,DB01229,DB12332,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118556,118567,DB01248,DB12332,25,validation,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118568,118579,DB01396,DB12332,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118575,118586,DB01609,DB12332,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
118584,118595,DB00564,DB09555,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,OC(=O)\C=C/C(O)=O.CN(C)CC[C@@H](C1=CC=C(Cl)C=C1)C1=CC=CC=N1
118596,118607,DB00254,DB09555,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,OC(=O)\C=C/C(O)=O.CN(C)CC[C@@H](C1=CC=C(Cl)C=C1)C1=CC=CC=N1
118600,118611,DB00932,DB09555,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,OC(=O)\C=C/C(O)=O.CN(C)CC[C@@H](C1=CC=C(Cl)C=C1)C1=CC=CC=N1
118609,118620,DB00176,DB09555,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,OC(=O)\C=C/C(O)=O.CN(C)CC[C@@H](C1=CC=C(Cl)C=C1)C1=CC=CC=N1
118615,118626,DB01149,DB09555,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,OC(=O)\C=C/C(O)=O.CN(C)CC[C@@H](C1=CC=C(Cl)C=C1)C1=CC=CC=N1
118620,118631,DB00264,DB09555,5,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,OC(=O)\C=C/C(O)=O.CN(C)CC[C@@H](C1=CC=C(Cl)C=C1)C1=CC=CC=N1
118623,118634,DB00834,DB09555,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],OC(=O)\C=C/C(O)=O.CN(C)CC[C@@H](C1=CC=C(Cl)C=C1)C1=CC=CC=N1
118627,118638,DB00333,DB09555,5,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,OC(=O)\C=C/C(O)=O.CN(C)CC[C@@H](C1=CC=C(Cl)C=C1)C1=CC=CC=N1
118630,118641,DB08865,DB09555,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,OC(=O)\C=C/C(O)=O.CN(C)CC[C@@H](C1=CC=C(Cl)C=C1)C1=CC=CC=N1
118637,118648,DB00257,DB09555,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,OC(=O)\C=C/C(O)=O.CN(C)CC[C@@H](C1=CC=C(Cl)C=C1)C1=CC=CC=N1
118639,118650,DB01026,DB09555,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,OC(=O)\C=C/C(O)=O.CN(C)CC[C@@H](C1=CC=C(Cl)C=C1)C1=CC=CC=N1
118648,118659,DB00289,DB09555,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,OC(=O)\C=C/C(O)=O.CN(C)CC[C@@H](C1=CC=C(Cl)C=C1)C1=CC=CC=N1
118649,118660,DB01264,DB09555,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,OC(=O)\C=C/C(O)=O.CN(C)CC[C@@H](C1=CC=C(Cl)C=C1)C1=CC=CC=N1
118655,118666,DB00976,DB09555,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,OC(=O)\C=C/C(O)=O.CN(C)CC[C@@H](C1=CC=C(Cl)C=C1)C1=CC=CC=N1
118657,118668,DB09054,DB09555,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,OC(=O)\C=C/C(O)=O.CN(C)CC[C@@H](C1=CC=C(Cl)C=C1)C1=CC=CC=N1
118659,118670,DB06636,DB09555,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,OC(=O)\C=C/C(O)=O.CN(C)CC[C@@H](C1=CC=C(Cl)C=C1)C1=CC=CC=N1
118672,118683,DB08873,DB09555,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,OC(=O)\C=C/C(O)=O.CN(C)CC[C@@H](C1=CC=C(Cl)C=C1)C1=CC=CC=N1
118673,118684,DB01232,DB09555,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,OC(=O)\C=C/C(O)=O.CN(C)CC[C@@H](C1=CC=C(Cl)C=C1)C1=CC=CC=N1
118690,118701,DB08912,DB09555,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,OC(=O)\C=C/C(O)=O.CN(C)CC[C@@H](C1=CC=C(Cl)C=C1)C1=CC=CC=N1
118692,118703,DB00865,DB09555,39,validation,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1,OC(=O)\C=C/C(O)=O.CN(C)CC[C@@H](C1=CC=C(Cl)C=C1)C1=CC=CC=N1
118696,118707,DB09073,DB09555,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,OC(=O)\C=C/C(O)=O.CN(C)CC[C@@H](C1=CC=C(Cl)C=C1)C1=CC=CC=N1
118701,118712,DB09352,DB09555,39,validation,CC(N)CC1=CC=C(O)C=C1,OC(=O)\C=C/C(O)=O.CN(C)CC[C@@H](C1=CC=C(Cl)C=C1)C1=CC=CC=N1
118716,118727,DB00564,DB00377,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118719,118730,DB00312,DB00377,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118723,118734,DB00559,DB00377,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118725,118736,DB01601,DB00377,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118728,118739,DB00254,DB00377,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118730,118741,DB09167,DB00377,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118731,118742,DB00661,DB00377,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118733,118744,DB00208,DB00377,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118736,118747,DB00343,DB00377,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118742,118753,DB00715,DB00377,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118745,118756,DB00619,DB00377,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118751,118762,DB01263,DB00377,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118753,118764,DB00196,DB00377,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118761,118772,DB09074,DB00377,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118766,118777,DB01211,DB00377,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118771,118782,DB06595,DB00377,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118775,118786,DB00188,DB00377,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118788,118799,DB09291,DB00377,5,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118790,118801,DB00283,DB00377,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118791,118802,DB06697,DB00377,5,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118792,118803,DB09039,DB00377,5,validation,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118802,118813,DB00477,DB00377,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118803,118814,DB00420,DB00377,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118809,118820,DB01075,DB00377,5,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118811,118822,DB09198,DB00377,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118812,118823,DB00857,DB00377,5,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118816,118827,DB00281,DB00377,5,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118817,118828,DB09118,DB00377,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118818,118829,DB01403,DB00377,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118819,118830,DB08912,DB00377,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118820,118831,DB09063,DB00377,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118833,118844,DB09330,DB00377,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
118837,118848,DB00752,DB01074,5,validation,NC1CC1C1=CC=CC=C1,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118839,118850,DB01154,DB01074,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118842,118853,DB00607,DB01074,6,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=CC=CC=C12)C(O)=O,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118845,118856,DB00312,DB01074,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118849,118860,DB00849,DB01074,6,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118852,118863,DB01220,DB01074,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118855,118866,DB09280,DB01074,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118859,118870,DB01601,DB01074,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118861,118872,DB00590,DB01074,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118868,118879,DB01136,DB01074,66,validation,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118870,118881,DB00254,DB01074,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118873,118884,DB00661,DB01074,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118874,118885,DB00932,DB01074,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118875,118886,DB00208,DB01074,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118880,118891,DB00476,DB01074,5,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118881,118892,DB00472,DB01074,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118889,118900,DB00458,DB01074,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118890,118901,DB00715,DB01074,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118892,118903,DB00501,DB01074,9,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118905,118916,DB00196,DB01074,9,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118915,118926,DB12332,DB01074,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118917,118928,DB00243,DB01074,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118933,118944,DB00224,DB01074,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118939,118950,DB06636,DB01074,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118943,118954,DB09291,DB01074,5,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118947,118958,DB09039,DB01074,5,validation,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118950,118961,DB08899,DB01074,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118959,118970,DB00320,DB01074,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118964,118975,DB00503,DB01074,5,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118969,118980,DB00520,DB01074,25,validation,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118975,118986,DB00793,DB01074,25,validation,ClC1=CC(Cl)=C(Cl)C=C1OCC#CI,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118979,118990,DB01157,DB01074,25,validation,COC1=CC(NCC2=C(C)C3=C(C=C2)N=C(N)N=C3N)=CC(OC)=C1OC,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118993,119004,DB01091,DB01074,25,validation,CN(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=CC2=CC=CC=C12,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
118994,119005,DB01127,DB01074,25,validation,ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
119008,119019,DB11093,DB01074,12,validation,[Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
119014,119025,DB11126,DB01074,12,validation,[Ca++].[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O.[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
119016,119027,DB08820,DB01074,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
119026,119037,DB01601,DB00914,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,NC(=N)NC(=N)NCCC1=CC=CC=C1
119028,119039,DB01118,DB00914,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,NC(=N)NC(=N)NCCC1=CC=CC=C1
119034,119045,DB01406,DB00914,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC3=C(C[C@]12C)C=NO3,NC(=N)NC(=N)NCCC1=CC=CC=C1
119040,119051,DB00176,DB00914,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,NC(=N)NC(=N)NCCC1=CC=CC=C1
119045,119056,DB00458,DB00914,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,NC(=N)NC(=N)NCCC1=CC=CC=C1
119047,119058,DB04574,DB00914,12,validation,C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O,NC(=N)NC(=N)NCCC1=CC=CC=C1
119050,119061,DB00687,DB00914,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,NC(=N)NC(=N)NCCC1=CC=CC=C1
119052,119063,DB01380,DB00914,12,validation,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,NC(=N)NC(=N)NCCC1=CC=CC=C1
119057,119068,DB00695,DB00914,12,validation,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O,NC(=N)NC(=N)NCCC1=CC=CC=C1
119060,119071,DB00738,DB00914,12,validation,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1,NC(=N)NC(=N)NCCC1=CC=CC=C1
119068,119079,DB00220,DB00914,12,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,NC(=N)NC(=N)NCCC1=CC=CC=C1
119086,119097,DB06708,DB00914,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,NC(=N)NC(=N)NCCC1=CC=CC=C1
119088,119099,DB09065,DB00914,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,NC(=N)NC(=N)NCCC1=CC=CC=C1
119091,119102,DB01072,DB00914,12,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,NC(=N)NC(=N)NCCC1=CC=CC=C1
119098,119109,DB06697,DB00914,5,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,NC(=N)NC(=N)NCCC1=CC=CC=C1
119103,119114,DB01232,DB00914,12,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,NC(=N)NC(=N)NCCC1=CC=CC=C1
119105,119116,DB04868,DB00914,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,NC(=N)NC(=N)NCCC1=CC=CC=C1
119108,119119,DB08893,DB00914,5,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,NC(=N)NC(=N)NCCC1=CC=CC=C1
119121,119132,DB00334,DB00914,12,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,NC(=N)NC(=N)NCCC1=CC=CC=C1
119122,119133,DB06216,DB00914,12,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,NC(=N)NC(=N)NCCC1=CC=CC=C1
119123,119134,DB01224,DB00914,12,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,NC(=N)NC(=N)NCCC1=CC=CC=C1
119127,119138,DB00907,DB00914,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,NC(=N)NC(=N)NCCC1=CC=CC=C1
119136,119147,DB00887,DB00914,12,validation,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O,NC(=N)NC(=N)NCCC1=CC=CC=C1
119144,119155,DB09063,DB00914,12,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,NC(=N)NC(=N)NCCC1=CC=CC=C1
119146,119157,DB00880,DB00914,12,validation,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1,NC(=N)NC(=N)NCCC1=CC=CC=C1
119148,119159,DB01325,DB00914,12,validation,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O,NC(=N)NC(=N)NCCC1=CC=CC=C1
119151,119162,DB00436,DB00914,12,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,NC(=N)NC(=N)NCCC1=CC=CC=C1
119153,119164,DB00310,DB00914,12,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,NC(=N)NC(=N)NCCC1=CC=CC=C1
119154,119165,DB00524,DB00914,12,validation,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O,NC(=N)NC(=N)NCCC1=CC=CC=C1
119162,119173,DB06789,DB00914,12,validation,[H][C@@]12CC[C@](OC(=O)CCCCC)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,NC(=N)NC(=N)NCCC1=CC=CC=C1
119167,119178,DB00496,DB00568,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119170,119181,DB00752,DB00568,5,validation,NC1CC1C1=CC=CC=C1,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119175,119186,DB00607,DB00568,6,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=CC=CC=C12)C(O)=O,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119180,119191,DB01201,DB00568,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119184,119195,DB00418,DB00568,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119198,119209,DB00346,DB00568,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119199,119210,DB00598,DB00568,66,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119201,119212,DB01118,DB00568,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119205,119216,DB08816,DB00568,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119207,119218,DB00936,DB00568,25,validation,OC(=O)C1=CC=CC=C1O,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119209,119220,DB00482,DB00568,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119210,119221,DB00735,DB00568,25,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119214,119225,DB01015,DB00568,5,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119217,119228,DB00227,DB00568,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119226,119237,DB01124,DB00568,5,validation,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119231,119242,DB00997,DB00568,5,validation,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119240,119251,DB00196,DB00568,9,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119245,119256,DB01167,DB00568,25,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119249,119260,DB00184,DB00568,5,validation,CN1CCC[C@H]1C1=CN=CC=C1,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119252,119263,DB01211,DB00568,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119257,119268,DB06595,DB00568,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119261,119272,DB00188,DB00568,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119275,119286,DB09039,DB00568,5,validation,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119283,119294,DB08893,DB00568,5,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119289,119300,DB00503,DB00568,5,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119291,119302,DB00857,DB00568,5,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119295,119306,DB00525,DB00568,25,validation,CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119297,119308,DB02513,DB00568,25,validation,CC(C)C1=CC=C(C)C=C1O,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119300,119311,DB08943,DB00568,25,validation,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=C(Cl)C=CC=C1Cl,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119304,119315,DB00362,DB00568,25,validation,[H][C@@]12C[C@@H](O)CN1C(=O)[C@@]([H])(NC(=O)[C@H](C[C@@H](O)[C@@H](O)NC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@@H](C)O)NC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(OCCCCC)C=C1)[C@@H](C)O,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119305,119316,DB01243,DB00568,25,validation,OC1=C(Cl)C=C(Cl)C2=C1N=CC=C2,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119312,119323,DB01007,DB00568,25,validation,ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119318,119329,DB01034,DB00568,25,validation,CC=CCC=CCCC(=O)[C@H]1O[C@H]1C(N)=O,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119323,119334,DB00239,DB00568,25,validation,ClC1=CC(Cl)=C(CO\N=C(/CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C=C1,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119324,119335,DB00313,DB00568,5,validation,CCCC(CCC)C(O)=O,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119325,119336,DB00679,DB00568,5,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119336,119347,DB01577,DB00568,39,validation,CN[C@@H](C)CC1=CC=CC=C1,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119352,119363,DB01255,DB00568,39,validation,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN,C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
119378,119389,DB00252,DB00904,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119382,119393,DB00794,DB00904,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119387,119398,DB00673,DB00904,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119389,119400,DB01351,DB00904,25,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119396,119407,DB00705,DB00904,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119403,119414,DB01254,DB00904,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119414,119425,DB01059,DB00904,75,validation,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119427,119438,DB00359,DB00904,5,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119429,119440,DB00176,DB00904,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119431,119442,DB01242,DB00904,75,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119434,119445,DB01149,DB00904,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119437,119448,DB01124,DB00904,5,validation,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119443,119454,DB00230,DB00904,13,validation,CC(C)C[C@H](CN)CC(O)=O,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119452,119463,DB01268,DB00904,75,validation,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119453,119464,DB00862,DB00904,75,validation,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119455,119466,DB00484,DB00904,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119457,119468,DB00333,DB00904,75,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119458,119469,DB01319,DB00904,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119472,119483,DB04855,DB00904,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119475,119486,DB00951,DB00904,5,validation,NNC(=O)C1=CC=NC=C1,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119477,119488,DB01264,DB00904,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119479,119490,DB06708,DB00904,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119480,119491,DB00270,DB00904,75,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119486,119497,DB06636,DB00904,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119491,119502,DB00091,DB00904,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119501,119512,DB08933,DB00904,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119514,119525,DB00857,DB00904,5,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119520,119531,DB01440,DB00904,25,validation,OCCCC([O-])=O,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119525,119536,DB00450,DB00904,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119533,119544,DB00508,DB00904,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119537,119548,DB00934,DB00904,75,validation,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119545,119556,DB00802,DB00904,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119548,119559,DB00318,DB00904,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119556,119567,DB00897,DB00904,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119558,119569,DB01215,DB00904,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119560,119571,DB00231,DB00904,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119565,119576,DB00292,DB00904,25,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119570,119581,DB00753,DB00904,75,validation,FC(F)OC(Cl)C(F)(F)F,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119585,119596,DB00296,DB00904,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119588,119599,DB00645,DB00904,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119592,119603,DB01589,DB00904,25,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119600,119611,DB01081,DB00904,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119606,119617,DB00829,DB00904,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119609,119620,DB00674,DB00904,75,validation,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119626,119637,DB00440,DB00904,75,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119627,119638,DB00983,DB00904,75,validation,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119638,119649,DB08864,DB00904,75,validation,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119639,119650,DB00938,DB00904,75,validation,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119641,119652,DB00889,DB00904,75,validation,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119660,119671,DB00201,DB00904,5,validation,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119664,119675,DB00150,DB00904,78,validation,N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119667,119678,DB09048,DB00904,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119670,119681,DB09330,DB00904,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
119676,119687,DB00252,DB00924,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119680,119691,DB00564,DB00924,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119688,119699,DB01351,DB00924,6,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119692,119703,DB09280,DB00924,6,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119695,119706,DB00451,DB00924,49,validation,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119697,119708,DB00705,DB00924,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119701,119712,DB00278,DB00924,9,validation,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119710,119721,DB09075,DB00924,9,validation,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119711,119722,DB00208,DB00924,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119718,119729,DB00472,DB00924,25,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119728,119739,DB00176,DB00924,25,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119730,119741,DB00715,DB00924,25,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119732,119743,DB06228,DB00924,9,validation,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119733,119744,DB00501,DB00924,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119742,119753,DB00264,DB00924,5,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119744,119755,DB06335,DB00924,9,validation,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119747,119758,DB01263,DB00924,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119748,119759,DB00203,DB00924,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119754,119765,DB08865,DB00924,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119756,119767,DB01012,DB00924,9,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119763,119774,DB01026,DB00924,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119765,119776,DB00502,DB00924,5,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119775,119786,DB00270,DB00924,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119777,119788,DB09065,DB00924,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119782,119793,DB06636,DB00924,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119786,119797,DB00091,DB00924,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119787,119798,DB00283,DB00924,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119794,119805,DB08873,DB00924,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119802,119813,DB00169,DB00924,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119803,119814,DB09238,DB00924,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119804,119815,DB09120,DB00924,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119807,119818,DB09198,DB00924,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119812,119823,DB06204,DB00924,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119815,119826,DB00611,DB00924,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119819,119830,DB00653,DB00924,53,validation,[Mg++].[O-]S([O-])(=O)=O,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119827,119838,DB00295,DB00924,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119833,119844,DB00850,DB00924,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119849,119860,DB00904,DB00924,78,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119850,119861,DB00186,DB00924,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119852,119863,DB01356,DB00924,21,validation,[Li+],CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119856,119867,DB00844,DB00924,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119866,119877,DB00677,DB00924,9,validation,CC(C)OP(F)(=O)OC(C)C,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119869,119880,DB08912,DB00924,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119873,119884,DB00488,DB00924,73,validation,CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119885,119896,DB08881,DB00924,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119886,119897,DB09073,DB00924,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119889,119900,DB00379,DB00924,5,validation,CC(N)COC1=C(C)C=CC=C1C,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119892,119903,DB00300,DB00924,5,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119894,119905,DB00277,DB00924,5,validation,CN1C2=C(NC=N2)C(=O)N(C)C1=O,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119904,119915,DB00601,DB00924,78,validation,CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119918,119929,DB01609,DB00924,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
119921,119932,DB00908,DB01095,5,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
119922,119933,DB00752,DB01095,5,validation,NC1CC1C1=CC=CC=C1,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
119925,119936,DB03754,DB01095,8,validation,NC(CO)(CO)CO,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
119929,119940,DB06723,DB01095,8,validation,[OH-].[OH-].[OH-].[Al+3],CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
119930,119941,DB13595,DB01095,8,validation,O.[Mg++].[Al+3].[Al+3].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-],CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
119935,119946,DB00615,DB01095,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
119936,119947,DB00252,DB01095,8,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
119944,119955,DB01201,DB01095,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
119949,119960,DB09280,DB01095,9,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
119950,119961,DB00599,DB01095,9,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
119951,119962,DB01601,DB01095,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
119952,119963,DB00705,DB01095,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
119954,119965,DB00773,DB01095,9,validation,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
119963,119974,DB09216,DB01095,25,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
119970,119981,DB08880,DB01095,5,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
119974,119985,DB01406,DB01095,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC3=C(C[C@]12C)C=NO3,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
119982,119993,DB00227,DB01095,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
119986,119997,DB00641,DB01095,9,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
119988,119999,DB00215,DB01095,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
119991,120002,DB00588,DB01095,9,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
119992,120003,DB00860,DB01095,9,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
119995,120006,DB01137,DB01095,9,validation,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120034,120045,DB01026,DB01095,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120040,120051,DB05521,DB01095,9,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120041,120052,DB00625,DB01095,5,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120043,120054,DB00951,DB01095,5,validation,NNC(=O)C1=CC=NC=C1,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120046,120057,DB00188,DB01095,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120048,120059,DB00882,DB01095,9,validation,CCN(CC)CCOC1=CC=C(C=C1)C(=C(Cl)C1=CC=CC=C1)C1=CC=CC=C1,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120051,120062,DB09065,DB01095,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120060,120071,DB00268,DB01095,5,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120074,120085,DB08873,DB01095,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120078,120089,DB08933,DB01095,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120090,120101,DB01011,DB01095,9,validation,CC(C)(C(=O)C1=CN=CC=C1)C1=CN=CC=C1,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120094,120105,DB00207,DB01095,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120099,120110,DB09040,DB01095,25,validation,C[C@@H](N1CCC(=C)CC1)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120104,120115,DB01153,DB01095,25,validation,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CSC2=C1C=CC=C2Cl,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120107,120118,DB00239,DB01095,25,validation,ClC1=CC(Cl)=C(CO\N=C(/CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C=C1,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120112,120123,DB00907,DB01095,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120114,120125,DB00898,DB01095,9,validation,CCO,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120117,120128,DB08815,DB01095,9,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120120,120131,DB00647,DB01095,9,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120127,120138,DB00696,DB01095,9,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120128,120139,DB00353,DB01095,9,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120129,120140,DB00248,DB01095,9,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120130,120141,DB01200,DB01095,9,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120132,120143,DB01259,DB01095,5,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120134,120145,DB01169,DB01095,9,validation,O=[As]O[As]=O,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120143,120154,DB01190,DB01095,9,validation,[H][C@@](C)(Cl)[C@@]([H])(N=C(O)[C@]1([H])C[C@@]([H])(CCC)CN1C)[C@@]1([H])O[C@]([H])(SC)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120153,120164,DB09236,DB01095,25,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120154,120165,DB09235,DB01095,25,validation,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120170,120181,DB00205,DB01095,5,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120175,120186,DB00544,DB01095,5,validation,FC1=CNC(=O)NC1=O,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120176,120187,DB01101,DB01095,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120183,120194,DB00762,DB01095,9,validation,CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=C1C=C(OC(=O)N1CCC(CC1)N1CCCCC1)C=C2,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120194,120205,DB08896,DB01095,9,validation,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120198,120209,DB06145,DB01095,25,validation,[H]\C1=C(\[H])/C(/[H])=C([H])/[C@]([H])(O[C@@]2([H])CC[C@]([H])(N(C)C)[C@]([H])(C)O2)[C@]([H])(C)C[C@]([H])(CC=O)[C@]([H])(O[C@]2([H])O[C@]([H])(C)[C@@]([H])(O[C@@]3([H])C[C@@](C)(O)[C@@]([H])(O)[C@]([H])(C)O3)[C@]([H])(N(C)C)[C@@]2([H])O)[C@@]([H])(OC)[C@]([H])(O)CC(=O)O[C@]([H])(C)C1,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120200,120211,DB00259,DB01095,9,validation,NC1=CC=C(C=C1)S(N)(=O)=O,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120201,120212,DB00819,DB01095,9,validation,CC(=O)NC1=NN=C(S1)S(N)(=O)=O,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120204,120215,DB00481,DB01095,9,validation,OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120210,120221,DB08820,DB01095,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120215,120226,DB09048,DB01095,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120217,120228,DB01301,DB01095,9,validation,[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCCC1)=C(O)[C@H]2N(C)C,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120220,120231,DB00759,DB01095,9,validation,[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120225,120236,DB11574,DB01095,9,validation,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CNC(=N3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120234,120245,DB09183,DB01095,9,validation,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
120239,120250,DB01601,DB06217,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,COC1=C(OC)C=C(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)C=C1
120242,120253,DB09167,DB06217,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,COC1=C(OC)C=C(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)C=C1
120243,120254,DB00932,DB06217,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,COC1=C(OC)C=C(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)C=C1
120247,120258,DB00472,DB06217,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,COC1=C(OC)C=C(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)C=C1
120249,120260,DB00468,DB06217,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,COC1=C(OC)C=C(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)C=C1
120250,120261,DB00176,DB06217,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,COC1=C(OC)C=C(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)C=C1
120288,120299,DB04868,DB06217,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,COC1=C(OC)C=C(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)C=C1
120293,120304,DB09238,DB06217,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,COC1=C(OC)C=C(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)C=C1
120296,120307,DB00857,DB06217,5,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,COC1=C(OC)C=C(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)C=C1
120300,120311,DB00496,DB01114,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120310,120321,DB00794,DB01114,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120324,120335,DB01437,DB01114,25,validation,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120325,120336,DB01601,DB01114,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120332,120343,DB09167,DB01114,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120337,120348,DB00932,DB01114,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120338,120349,DB00208,DB01114,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120343,120354,DB00472,DB01114,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120346,120357,DB00726,DB01114,25,validation,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120347,120358,DB00344,DB01114,25,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120349,120360,DB00540,DB01114,25,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120370,120381,DB01263,DB01114,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120379,120390,DB01012,DB01114,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120382,120393,DB09074,DB01114,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120391,120402,DB04855,DB01114,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120397,120408,DB01264,DB01114,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120399,120410,DB06708,DB01114,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120408,120419,DB01156,DB01114,5,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120430,120441,DB09238,DB01114,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120432,120443,DB00503,DB01114,5,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120433,120444,DB00857,DB01114,5,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120438,120449,DB08883,DB01114,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120442,120453,DB00241,DB01114,25,validation,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120443,120454,DB09017,DB01114,25,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120451,120462,DB00450,DB01114,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120452,120463,DB00734,DB01114,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120462,120473,DB00892,DB01114,25,validation,CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120464,120475,DB09085,DB01114,25,validation,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120468,120479,DB01209,DB01114,25,validation,[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120474,120485,DB00405,DB01114,25,validation,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120480,120491,DB00295,DB01114,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120482,120493,DB00593,DB01114,25,validation,CCC1(C)CC(=O)NC1=O,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120490,120501,DB09286,DB01114,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120492,120503,DB00327,DB01114,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120508,120519,DB01353,DB01114,25,validation,CCCCC1(CC)C(=O)NC(=O)NC1=O,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120513,120524,DB01544,DB01114,25,validation,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120516,120527,DB01224,DB01114,25,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120520,120531,DB00899,DB01114,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120524,120535,DB00875,DB01114,25,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120526,120537,DB01100,DB01114,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120538,120549,DB01624,DB01114,25,validation,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120543,120554,DB00907,DB01114,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120552,120563,DB00296,DB01114,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120562,120573,DB09345,DB01114,25,validation,CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120565,120576,DB00395,DB01114,25,validation,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120569,120580,DB01588,DB01114,25,validation,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120571,120582,DB00281,DB01114,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120577,120588,DB01618,DB01114,25,validation,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120578,120589,DB00555,DB01114,25,validation,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120582,120593,DB00323,DB01114,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120587,120598,DB01614,DB01114,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120589,120600,DB00356,DB01114,25,validation,ClC1=CC2=C(OC(=O)N2)C=C1,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120591,120602,DB00771,DB01114,25,validation,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120607,120618,DB00829,DB01114,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120612,120623,DB00865,DB01114,39,validation,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120613,120624,DB01577,DB01114,39,validation,CN[C@@H](C)CC1=CC=CC=C1,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120615,120626,DB08881,DB01114,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120617,120628,DB01365,DB01114,39,validation,CNC(C)(C)CC1=CC=CC=C1,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120618,120629,DB01576,DB01114,39,validation,C[C@H](N)CC1=CC=CC=C1,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120622,120633,DB01255,DB01114,39,validation,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120628,120639,DB09048,DB01114,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
120632,120643,DB00496,DB01107,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,CCC1(CC)C(=O)NCC(C)C1=O
120636,120647,DB01601,DB01107,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CCC1(CC)C(=O)NCC(C)C1=O
120642,120653,DB00482,DB01107,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CCC1(CC)C(=O)NCC(C)C1=O
120644,120655,DB00472,DB01107,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CCC1(CC)C(=O)NCC(C)C1=O
120646,120657,DB00468,DB01107,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CCC1(CC)C(=O)NCC(C)C1=O
120663,120674,DB01026,DB01107,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CCC1(CC)C(=O)NCC(C)C1=O
120668,120679,DB06595,DB01107,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CCC1(CC)C(=O)NCC(C)C1=O
120679,120690,DB00283,DB01107,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCC1(CC)C(=O)NCC(C)C1=O
120685,120696,DB00363,DB01107,5,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CCC1(CC)C(=O)NCC(C)C1=O
120697,120708,DB09118,DB01107,5,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CCC1(CC)C(=O)NCC(C)C1=O
120699,120710,DB00496,DB00835,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120709,120720,DB01320,DB00835,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120733,120744,DB00412,DB00835,5,validation,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120739,120750,DB00661,DB00835,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120774,120785,DB00193,DB00835,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120775,120786,DB01095,DB00835,5,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120776,120787,DB00619,DB00835,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120777,120788,DB00263,DB00835,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120779,120790,DB00230,DB00835,13,validation,CC(C)C[C@H](CN)CC(O)=O,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120782,120793,DB01132,DB00835,5,validation,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120786,120797,DB00203,DB00835,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120789,120800,DB00333,DB00835,5,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120791,120802,DB00220,DB00835,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120798,120809,DB12332,DB00835,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120803,120814,DB04871,DB00835,5,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120805,120816,DB00502,DB00835,5,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120808,120819,DB04855,DB00835,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120809,120820,DB05521,DB00835,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120813,120824,DB00289,DB00835,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120825,120836,DB06414,DB00835,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120828,120839,DB09291,DB00835,5,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120829,120840,DB00091,DB00835,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120837,120848,DB09119,DB00835,5,validation,CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120842,120853,DB08873,DB00835,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120851,120862,DB00338,DB00835,5,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120852,120863,DB00169,DB00835,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120856,120867,DB00503,DB00835,5,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120857,120868,DB09198,DB00835,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120863,120874,DB09068,DB00835,25,validation,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120869,120880,DB09017,DB00835,25,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120875,120886,DB06690,DB00835,25,validation,[O-][N+]#N,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120876,120887,DB06716,DB00835,25,validation,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120884,120895,DB01466,DB00835,25,validation,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120890,120901,DB11148,DB00835,25,validation,CCCCOC(=O)C1=CC=C(N)C=C1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120913,120924,DB00313,DB00835,25,validation,CCCC(CCC)C(O)=O,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120918,120929,DB00850,DB00835,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120922,120933,DB00206,DB00835,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120923,120934,DB06594,DB00835,25,validation,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120932,120943,DB00231,DB00835,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120938,120949,DB01224,DB00835,25,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120944,120955,DB06288,DB00835,25,validation,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120947,120958,DB01065,DB00835,25,validation,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120948,120959,DB01100,DB00835,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120951,120962,DB01221,DB00835,25,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120964,120975,DB00904,DB00835,25,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120970,120981,DB00297,DB00835,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120980,120991,DB00575,DB00835,25,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120981,120992,DB09345,DB00835,25,validation,CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120986,120997,DB01615,DB00835,25,validation,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120994,121005,DB00844,DB00835,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120995,121006,DB01618,DB00835,25,validation,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
120997,121008,DB00455,DB00835,25,validation,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
121001,121012,DB11609,DB00835,25,validation,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
121005,121016,DB01614,DB00835,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
121011,121022,DB00427,DB00835,25,validation,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
121012,121023,DB01545,DB00835,25,validation,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
121020,121031,DB00697,DB00835,25,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
121023,121034,DB01159,DB00835,25,validation,FC(F)(F)C(Cl)Br,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
121026,121037,DB08912,DB00835,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
121032,121043,DB00852,DB00835,39,validation,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
121034,121045,DB01029,DB00835,5,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
121035,121046,DB00678,DB00835,5,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
121037,121048,DB00205,DB00835,5,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
121038,121049,DB00544,DB00835,5,validation,FC1=CNC(=O)NC1=O,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
121044,121055,DB01576,DB00835,39,validation,C[C@H](N)CC1=CC=CC=C1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
121045,121056,DB00191,DB00835,39,validation,CC(C)(N)CC1=CC=CC=C1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
121046,121057,DB00937,DB00835,39,validation,CCN(CC)C(C)C(=O)C1=CC=CC=C1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
121048,121059,DB01255,DB00835,39,validation,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
121052,121063,DB01685,DB00835,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1
121064,121075,DB00238,DB01206,5,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,ClCCN(N=O)C(=O)NC1CCCCC1
121066,121077,DB00705,DB01206,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,ClCCN(N=O)C(=O)NC1CCCCC1
121068,121079,DB09167,DB01206,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,ClCCN(N=O)C(=O)NC1CCCCC1
121069,121080,DB00932,DB01206,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,ClCCN(N=O)C(=O)NC1CCCCC1
121074,121085,DB00472,DB01206,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,ClCCN(N=O)C(=O)NC1CCCCC1
121078,121089,DB01151,DB01206,5,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,ClCCN(N=O)C(=O)NC1CCCCC1
121079,121090,DB00215,DB01206,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,ClCCN(N=O)C(=O)NC1CCCCC1
121083,121094,DB00501,DB01206,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,ClCCN(N=O)C(=O)NC1CCCCC1
121098,121109,DB00951,DB01206,5,validation,NNC(=O)C1=CC=NC=C1,ClCCN(N=O)C(=O)NC1CCCCC1
121099,121110,DB00289,DB01206,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,ClCCN(N=O)C(=O)NC1CCCCC1
121130,121141,DB00248,DB01206,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,ClCCN(N=O)C(=O)NC1CCCCC1
121135,121146,DB00390,DB01206,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,ClCCN(N=O)C(=O)NC1CCCCC1
121141,121152,DB00699,DB01206,25,validation,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC,ClCCN(N=O)C(=O)NC1CCCCC1
121142,121153,DB00247,DB01206,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,ClCCN(N=O)C(=O)NC1CCCCC1
121146,121157,DB01092,DB01206,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,ClCCN(N=O)C(=O)NC1CCCCC1
121156,121167,DB00564,DB00455,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121157,121168,DB00794,DB00455,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121167,121178,DB00474,DB00455,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121175,121186,DB00924,DB00455,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121177,121188,DB00254,DB00455,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121180,121191,DB01097,DB00455,5,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121187,121198,DB00208,DB00455,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121196,121207,DB00344,DB00455,25,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121202,121213,DB00215,DB00455,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121204,121215,DB00458,DB00455,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121208,121219,DB00398,DB00455,5,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121214,121225,DB00619,DB00455,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121218,121229,DB01580,DB00455,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121236,121247,DB00257,DB00455,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121238,121249,DB04871,DB00455,5,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121239,121250,DB01211,DB00455,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121242,121253,DB04855,DB00455,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121245,121256,DB00951,DB00455,5,validation,NNC(=O)C1=CC=NC=C1,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121247,121258,DB01264,DB00455,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121254,121265,DB06603,DB00455,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121255,121266,DB09054,DB00455,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121256,121267,DB01072,DB00455,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121262,121273,DB00091,DB00455,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121267,121278,DB00622,DB00455,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121268,121279,DB00273,DB00455,25,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121270,121281,DB05812,DB00455,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121274,121285,DB00363,DB00455,5,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121281,121292,DB00338,DB00455,5,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121285,121296,DB00503,DB00455,5,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121291,121302,DB09068,DB00455,25,validation,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121296,121307,DB00241,DB00455,25,validation,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121297,121308,DB09017,DB00455,25,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121302,121313,DB06690,DB00455,25,validation,[O-][N+]#N,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121303,121314,DB06716,DB00455,25,validation,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121316,121327,DB11148,DB00455,25,validation,CCCCOC(=O)C1=CC=C(N)C=C1,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121318,121329,DB00402,DB00455,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121320,121331,DB01452,DB00455,25,validation,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121324,121335,DB00405,DB00455,25,validation,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121325,121336,DB00404,DB00455,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121334,121345,DB00802,DB00455,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121337,121348,DB00318,DB00455,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121338,121349,DB00313,DB00455,25,validation,CCCC(CCC)C(O)=O,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121340,121351,DB00423,DB00455,25,validation,COC1=CC=CC=C1OCC(O)COC(N)=O,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121341,121352,DB00327,DB00455,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121344,121355,DB00341,DB00455,25,validation,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121347,121358,DB00206,DB00455,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121349,121360,DB06216,DB00455,25,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121350,121361,DB00897,DB00455,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121352,121363,DB13323,DB00455,25,validation,ClC=C(Cl)Cl,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121360,121371,DB01544,DB00455,25,validation,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121365,121376,DB00292,DB00455,25,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121371,121382,DB00875,DB00455,25,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121378,121389,DB09342,DB00455,25,validation,CCCOC1=CC(N)=CC=C1C(=O)OCCN(CC)CC,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121380,121391,DB00623,DB00455,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121387,121398,DB00904,DB00455,25,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121394,121405,DB00296,DB00455,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121400,121411,DB09225,DB00455,25,validation,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121402,121413,DB00842,DB00455,25,validation,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121406,121417,DB00395,DB00455,25,validation,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121408,121419,DB01615,DB00455,25,validation,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121412,121423,DB00281,DB00455,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121417,121428,DB01618,DB00455,25,validation,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121420,121431,DB00323,DB00455,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121422,121433,DB00633,DB00455,25,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121423,121434,DB00647,DB00455,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121426,121437,DB00475,DB00455,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121433,121444,DB00683,DB00455,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121451,121462,DB01023,DB00455,5,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121453,121464,DB01186,DB00455,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121465,121476,DB01365,DB00455,39,validation,CNC(C)(C)CC1=CC=CC=C1,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121473,121484,DB00549,DB00455,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121480,121491,DB02703,DB00455,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121483,121494,DB09330,DB00455,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
121491,121502,DB01320,DB00379,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CC(N)COC1=C(C)C=CC=C1C
121497,121508,DB01201,DB00379,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CC(N)COC1=C(C)C=CC=C1C
121498,121509,DB00673,DB00379,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC(N)COC1=C(C)C=CC=C1C
121508,121519,DB00208,DB00379,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CC(N)COC1=C(C)C=CC=C1C
121510,121521,DB00482,DB00379,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CC(N)COC1=C(C)C=CC=C1C
121523,121534,DB01104,DB00379,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CC(N)COC1=C(C)C=CC=C1C
121531,121542,DB00834,DB00379,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CC(N)COC1=C(C)C=CC=C1C
121532,121543,DB01263,DB00379,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CC(N)COC1=C(C)C=CC=C1C
121545,121556,DB01211,DB00379,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CC(N)COC1=C(C)C=CC=C1C
121548,121559,DB06595,DB00379,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CC(N)COC1=C(C)C=CC=C1C
121550,121561,DB00289,DB00379,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CC(N)COC1=C(C)C=CC=C1C
121553,121564,DB00270,DB00379,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CC(N)COC1=C(C)C=CC=C1C
121554,121565,DB00224,DB00379,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CC(N)COC1=C(C)C=CC=C1C
121558,121569,DB09054,DB00379,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,CC(N)COC1=C(C)C=CC=C1C
121568,121579,DB00349,DB00379,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,CC(N)COC1=C(C)C=CC=C1C
121570,121581,DB08899,DB00379,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,CC(N)COC1=C(C)C=CC=C1C
121583,121594,DB00907,DB00379,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CC(N)COC1=C(C)C=CC=C1C
121586,121597,DB01403,DB00379,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,CC(N)COC1=C(C)C=CC=C1C
121597,121608,DB06717,DB00379,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC(N)COC1=C(C)C=CC=C1C
121598,121609,DB04839,DB00379,8,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],CC(N)COC1=C(C)C=CC=C1C
121603,121614,DB01037,DB01151,25,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121604,121615,DB00747,DB01151,25,validation,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121609,121620,DB09245,DB01151,78,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121610,121621,DB01626,DB01151,78,validation,CN(CC#C)CC1=CC=CC=C1,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121619,121630,DB00238,DB01151,5,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121629,121640,DB00705,DB01151,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121632,121643,DB01069,DB01151,25,validation,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121635,121646,DB09167,DB01151,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121645,121656,DB00482,DB01151,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121649,121660,DB00472,DB01151,25,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121652,121663,DB00344,DB01151,25,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121663,121674,DB00501,DB01151,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121670,121681,DB06203,DB01151,9,validation,CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121682,121693,DB00257,DB01151,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121687,121698,DB06595,DB01151,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121688,121699,DB00951,DB01151,5,validation,NNC(=O)C1=CC=NC=C1,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121700,121711,DB00349,DB01151,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121706,121717,DB08873,DB01151,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121709,121720,DB08893,DB01151,9,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121719,121730,DB00366,DB01151,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121722,121733,DB08883,DB01151,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121723,121734,DB01563,DB01151,25,validation,OC(O)C(Cl)(Cl)Cl,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121741,121752,DB09072,DB01151,53,validation,[Na+].OCCCC([O-])=O,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121742,121753,DB00486,DB01151,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121743,121754,DB00892,DB01151,25,validation,CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121745,121756,DB09085,DB01151,25,validation,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121759,121770,DB00593,DB01151,25,validation,CCC1(C)CC(=O)NC1=O,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121761,121772,DB00801,DB01151,25,validation,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121764,121775,DB00313,DB01151,9,validation,CCCC(CCC)C(O)=O,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121767,121778,DB00371,DB01151,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121775,121786,DB00708,DB01151,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121782,121793,DB01161,DB01151,25,validation,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121783,121794,DB01544,DB01151,25,validation,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121796,121807,DB09342,DB01151,25,validation,CCCOC1=CC(N)=CC=C1C(=O)OCCN(CC)CC,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121798,121809,DB00628,DB01151,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121806,121817,DB00186,DB01151,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121815,121826,DB00842,DB01151,25,validation,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121819,121830,DB00395,DB01151,25,validation,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121822,121833,DB01587,DB01151,25,validation,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121826,121837,DB00950,DB01151,25,validation,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121836,121847,DB11609,DB01151,25,validation,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121842,121853,DB00427,DB01151,25,validation,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121843,121854,DB01545,DB01151,25,validation,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121844,121855,DB01081,DB01151,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121845,121856,DB00683,DB01151,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121846,121857,DB00228,DB01151,25,validation,FC(F)OC(F)(F)C(F)Cl,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121850,121861,DB09009,DB01151,25,validation,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121856,121867,DB01233,DB01151,25,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121876,121887,DB00422,DB01151,25,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121878,121889,DB00379,DB01151,5,validation,CC(N)COC1=C(C)C=CC=C1C,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121879,121890,DB06290,DB01151,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121896,121907,DB00247,DB01151,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121900,121911,DB00315,DB01151,25,validation,CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121904,121915,DB00377,DB01151,78,validation,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121905,121916,DB11699,DB01151,78,validation,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(=O)C1=CNC3=CC=CC=C13)N2C,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
121914,121925,DB03754,DB00317,8,validation,NC(CO)(CO)CO,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1
121920,121931,DB09281,DB00317,8,validation,[Mg++].[Mg++].[O-][Si](=O)O[Si]([O-])([O-])O[Si]([O-])=O,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1
121921,121932,DB01377,DB00317,8,validation,O=[Mg],COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1
121935,121946,DB00559,DB00317,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1
121943,121954,DB09167,DB00317,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1
121944,121955,DB00661,DB00317,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1
121953,121964,DB00608,DB00317,5,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1
121973,121984,DB00196,DB00317,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1
121977,121988,DB08865,DB00317,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1
121981,121992,DB01167,DB00317,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1
121982,121993,DB09074,DB00317,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1
121988,121999,DB00502,DB00317,5,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1
121989,122000,DB00246,DB00317,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1
121996,122007,DB01264,DB00317,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1
122013,122024,DB00091,DB00317,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1
122014,122025,DB00283,DB00317,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1
122022,122033,DB05812,DB00317,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1
122029,122040,DB00477,DB00317,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1
122037,122048,DB00503,DB00317,5,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1
122046,122057,DB08806,DB00317,8,validation,CC(=O)OCC(=O)NCCCOC1=CC=CC(CN2CCCCC2)=C1,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1
122047,122058,DB00585,DB00317,8,validation,CNC(NCCSCC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1
122050,122061,DB00390,DB00317,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1
122051,122062,DB01229,DB00317,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1
122052,122063,DB08881,DB00317,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1
122062,122073,DB01078,DB00317,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1
122067,122078,DB01609,DB00317,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1
122069,122080,DB00908,DB00361,5,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC
122075,122086,DB00564,DB00361,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC
122078,122089,DB00312,DB00361,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC
122086,122097,DB01118,DB00361,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC
122093,122104,DB00482,DB00361,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC
122099,122110,DB00468,DB00361,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC
122104,122115,DB01242,DB00361,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC
122105,122116,DB00458,DB00361,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC
122107,122118,DB01149,DB00361,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC
122109,122120,DB01104,DB00361,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC
122118,122129,DB00333,DB00361,5,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC
122129,122140,DB01026,DB00361,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC
122131,122142,DB01211,DB00361,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC
122135,122146,DB05521,DB00361,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC
122140,122151,DB00188,DB00361,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC
122144,122155,DB09065,DB00361,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC
122148,122159,DB01072,DB00361,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC
122154,122165,DB00091,DB00361,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC
122157,122168,DB09039,DB00361,5,validation,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC
122161,122172,DB05812,DB00361,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC
122163,122174,DB01232,DB00361,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC
122172,122183,DB01075,DB00361,5,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC
122174,122185,DB00857,DB00361,5,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC
122185,122196,DB09063,DB00361,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC
122199,122210,DB00699,DB00361,25,validation,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC
122203,122214,DB02703,DB00361,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC
122204,122215,DB09048,DB00361,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC
122207,122218,DB01078,DB00361,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC
122208,122219,DB00511,DB00361,16,validation,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC
122211,122222,DB01609,DB00361,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC
122217,122228,DB01154,DB00356,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,ClC1=CC2=C(OC(=O)N2)C=C1
122222,122233,DB01174,DB00356,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,ClC1=CC2=C(OC(=O)N2)C=C1
122227,122238,DB00849,DB00356,25,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,ClC1=CC2=C(OC(=O)N2)C=C1
122232,122243,DB09280,DB00356,6,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,ClC1=CC2=C(OC(=O)N2)C=C1
122237,122248,DB00705,DB00356,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,ClC1=CC2=C(OC(=O)N2)C=C1
122238,122249,DB01118,DB00356,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,ClC1=CC2=C(OC(=O)N2)C=C1
122245,122256,DB00661,DB00356,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,ClC1=CC2=C(OC(=O)N2)C=C1
122252,122263,DB00472,DB00356,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,ClC1=CC2=C(OC(=O)N2)C=C1
122262,122273,DB00458,DB00356,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,ClC1=CC2=C(OC(=O)N2)C=C1
122268,122279,DB00619,DB00356,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,ClC1=CC2=C(OC(=O)N2)C=C1
122270,122281,DB00230,DB00356,13,validation,CC(C)C[C@H](CN)CC(O)=O,ClC1=CC2=C(OC(=O)N2)C=C1
122278,122289,DB00484,DB00356,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,ClC1=CC2=C(OC(=O)N2)C=C1
122285,122296,DB01012,DB00356,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,ClC1=CC2=C(OC(=O)N2)C=C1
122287,122298,DB01167,DB00356,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,ClC1=CC2=C(OC(=O)N2)C=C1
122289,122300,DB12332,DB00356,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,ClC1=CC2=C(OC(=O)N2)C=C1
122292,122303,DB00184,DB00356,5,validation,CN1CCC[C@H]1C1=CN=CC=C1,ClC1=CC2=C(OC(=O)N2)C=C1
122298,122309,DB04855,DB00356,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,ClC1=CC2=C(OC(=O)N2)C=C1
122299,122310,DB05521,DB00356,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,ClC1=CC2=C(OC(=O)N2)C=C1
122301,122312,DB00951,DB00356,5,validation,NNC(=O)C1=CC=NC=C1,ClC1=CC2=C(OC(=O)N2)C=C1
122302,122313,DB00289,DB00356,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,ClC1=CC2=C(OC(=O)N2)C=C1
122305,122316,DB06708,DB00356,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,ClC1=CC2=C(OC(=O)N2)C=C1
122306,122317,DB00270,DB00356,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,ClC1=CC2=C(OC(=O)N2)C=C1
122308,122319,DB09065,DB00356,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,ClC1=CC2=C(OC(=O)N2)C=C1
122313,122324,DB06636,DB00356,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,ClC1=CC2=C(OC(=O)N2)C=C1
122314,122325,DB01156,DB00356,5,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,ClC1=CC2=C(OC(=O)N2)C=C1
122317,122328,DB00091,DB00356,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,ClC1=CC2=C(OC(=O)N2)C=C1
122322,122333,DB00622,DB00356,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,ClC1=CC2=C(OC(=O)N2)C=C1
122333,122344,DB00320,DB00356,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,ClC1=CC2=C(OC(=O)N2)C=C1
122338,122349,DB01075,DB00356,5,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,ClC1=CC2=C(OC(=O)N2)C=C1
122341,122352,DB00857,DB00356,5,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,ClC1=CC2=C(OC(=O)N2)C=C1
122352,122363,DB09017,DB00356,25,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,ClC1=CC2=C(OC(=O)N2)C=C1
122355,122366,DB00470,DB00356,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,ClC1=CC2=C(OC(=O)N2)C=C1
122358,122369,DB06716,DB00356,25,validation,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O,ClC1=CC2=C(OC(=O)N2)C=C1
122364,122375,DB01463,DB00356,25,validation,CCNC1C2CCC(C2)C1C1=CC=CC=C1,ClC1=CC2=C(OC(=O)N2)C=C1
122368,122379,DB00892,DB00356,25,validation,CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC,ClC1=CC2=C(OC(=O)N2)C=C1
122375,122386,DB01452,DB00356,25,validation,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O,ClC1=CC2=C(OC(=O)N2)C=C1
122379,122390,DB00404,DB00356,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,ClC1=CC2=C(OC(=O)N2)C=C1
122380,122391,DB00409,DB00356,25,validation,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC,ClC1=CC2=C(OC(=O)N2)C=C1
122393,122404,DB09286,DB00356,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,ClC1=CC2=C(OC(=O)N2)C=C1
122396,122407,DB00850,DB00356,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,ClC1=CC2=C(OC(=O)N2)C=C1
122399,122410,DB00206,DB00356,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,ClC1=CC2=C(OC(=O)N2)C=C1
122402,122413,DB00897,DB00356,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,ClC1=CC2=C(OC(=O)N2)C=C1
122404,122415,DB13323,DB00356,25,validation,ClC=C(Cl)Cl,ClC1=CC2=C(OC(=O)N2)C=C1
122406,122417,DB01215,DB00356,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,ClC1=CC2=C(OC(=O)N2)C=C1
122408,122419,DB01353,DB00356,25,validation,CCCCC1(CC)C(=O)NC(=O)NC1=O,ClC1=CC2=C(OC(=O)N2)C=C1
122410,122421,DB00721,DB00356,25,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1,ClC1=CC2=C(OC(=O)N2)C=C1
122415,122426,DB01224,DB00356,25,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,ClC1=CC2=C(OC(=O)N2)C=C1
122435,122446,DB00628,DB00356,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,ClC1=CC2=C(OC(=O)N2)C=C1
122443,122454,DB00189,DB00356,25,validation,[H]C(Cl)=CC(O)(CC)C#C,ClC1=CC2=C(OC(=O)N2)C=C1
122448,122459,DB00296,DB00356,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,ClC1=CC2=C(OC(=O)N2)C=C1
122453,122464,DB13872,DB00356,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl,ClC1=CC2=C(OC(=O)N2)C=C1
122466,122477,DB01433,DB00356,25,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,ClC1=CC2=C(OC(=O)N2)C=C1
122467,122478,DB13025,DB00356,25,validation,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O,ClC1=CC2=C(OC(=O)N2)C=C1
122484,122495,DB00683,DB00356,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,ClC1=CC2=C(OC(=O)N2)C=C1
122485,122496,DB00228,DB00356,25,validation,FC(F)OC(F)(F)C(F)Cl,ClC1=CC2=C(OC(=O)N2)C=C1
122486,122497,DB06144,DB00356,25,validation,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2,ClC1=CC2=C(OC(=O)N2)C=C1
122493,122504,DB00696,DB00356,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,ClC1=CC2=C(OC(=O)N2)C=C1
122494,122505,DB00353,DB00356,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,ClC1=CC2=C(OC(=O)N2)C=C1
122495,122506,DB00248,DB00356,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,ClC1=CC2=C(OC(=O)N2)C=C1
122500,122511,DB01186,DB00356,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,ClC1=CC2=C(OC(=O)N2)C=C1
122502,122513,DB09073,DB00356,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,ClC1=CC2=C(OC(=O)N2)C=C1
122505,122516,DB00201,DB00356,5,validation,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,ClC1=CC2=C(OC(=O)N2)C=C1
122506,122517,DB00300,DB00356,5,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,ClC1=CC2=C(OC(=O)N2)C=C1
122527,122538,DB00752,DB01104,25,validation,NC1CC1C1=CC=CC=C1,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122533,122544,DB01045,DB01104,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122537,122548,DB00312,DB01104,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122540,122551,DB00673,DB01104,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122546,122557,DB00599,DB01104,25,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122549,122560,DB00705,DB01104,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122560,122571,DB00208,DB01104,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122561,122572,DB08880,DB01104,8,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122564,122575,DB00476,DB01104,25,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122568,122579,DB00176,DB01104,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122574,122585,DB01124,DB01104,5,validation,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122578,122589,DB00230,DB01104,25,validation,CC(C)C[C@H](CN)CC(O)=O,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122580,122591,DB00834,DB01104,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122581,122592,DB01263,DB01104,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122583,122594,DB00484,DB01104,25,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122585,122596,DB01319,DB01104,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122592,122603,DB00257,DB01104,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122598,122609,DB06595,DB01104,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122602,122613,DB00188,DB01104,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122606,122617,DB00976,DB01104,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122610,122621,DB01072,DB01104,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122616,122627,DB00283,DB01104,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122620,122631,DB00273,DB01104,5,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122622,122633,DB08899,DB01104,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122625,122636,DB08873,DB01104,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122626,122637,DB01232,DB01104,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122630,122641,DB00169,DB01104,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122631,122642,DB09238,DB01104,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122636,122647,DB00857,DB01104,5,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122641,122652,DB08883,DB01104,25,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122656,122667,DB01068,DB01104,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122659,122670,DB00892,DB01104,25,validation,CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122668,122679,DB01452,DB01104,78,validation,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122670,122681,DB08987,DB01104,25,validation,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122672,122683,DB00405,DB01104,25,validation,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122673,122684,DB00404,DB01104,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122691,122702,DB01353,DB01104,25,validation,CCCCC1(CC)C(=O)NC(=O)NC1=O,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122709,122720,DB00907,DB01104,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122713,122724,DB00186,DB01104,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122720,122731,DB04908,DB01104,25,validation,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122728,122739,DB01589,DB01104,9,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122734,122745,DB00555,DB01104,25,validation,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122742,122753,DB01086,DB01104,25,validation,CCOC(=O)C1=CC=C(N)C=C1,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122743,122754,DB00771,DB01104,25,validation,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122747,122758,DB01081,DB01104,78,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122751,122762,DB09009,DB01104,25,validation,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122756,122767,DB09034,DB01104,25,validation,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122757,122768,DB09118,DB01104,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122761,122772,DB00353,DB01104,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122767,122778,DB00177,DB01104,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122769,122780,DB00678,DB01104,5,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122776,122787,DB00322,DB01104,5,validation,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122780,122791,DB01685,DB01104,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122784,122795,DB06684,DB01104,25,validation,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122785,122796,DB00822,DB01104,25,validation,CCN(CC)C(=S)SSC(=S)N(CC)CC,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122787,122798,DB00150,DB01104,78,validation,N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122791,122802,DB00601,DB01104,78,validation,CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122792,122803,DB00765,DB01104,25,validation,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122799,122810,DB00952,DB01104,25,validation,CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122805,122816,DB11699,DB01104,78,validation,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(=O)C1=CNC3=CC=CC=C13)N2C,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
122811,122822,DB00752,DB09183,5,validation,NC1CC1C1=CC=CC=C1,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C
122826,122837,DB01601,DB09183,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C
122827,122838,DB00705,DB09183,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C
122831,122842,DB00412,DB09183,5,validation,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C
122832,122843,DB09167,DB09183,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C
122841,122852,DB00608,DB09183,5,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C
122843,122854,DB00468,DB09183,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C
122851,122862,DB01149,DB09183,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C
122853,122864,DB01104,DB09183,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C
122855,122866,DB00263,DB09183,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C
122856,122867,DB00264,DB09183,5,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C
122857,122868,DB00285,DB09183,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C
122865,122876,DB01319,DB09183,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C
122871,122882,DB01167,DB09183,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C
122872,122883,DB09074,DB09183,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C
122873,122884,DB12332,DB09183,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C
122874,122885,DB00257,DB09183,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C
122882,122893,DB05521,DB09183,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C
122887,122898,DB00188,DB09183,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C
122890,122901,DB00224,DB09183,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C
122892,122903,DB00976,DB09183,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C
122897,122908,DB01156,DB09183,5,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C
122899,122910,DB00199,DB09183,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C
122910,122921,DB01232,DB09183,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C
122915,122926,DB00420,DB09183,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C
122920,122931,DB01075,DB09183,5,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C
122921,122932,DB00503,DB09183,5,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C
122922,122933,DB00857,DB09183,5,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C
122945,122956,DB00496,DB00475,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1
122953,122964,DB00312,DB00475,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1
122954,122965,DB00238,DB00475,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1
122959,122970,DB00474,DB00475,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1
122962,122973,DB00705,DB00475,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1
122964,122975,DB00254,DB00475,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1
122967,122978,DB00661,DB00475,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1
122969,122980,DB00208,DB00475,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1
122970,122981,DB00482,DB00475,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1
122991,123002,DB00264,DB00475,5,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1
122995,123006,DB01263,DB00475,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1
122996,123007,DB00203,DB00475,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1
122997,123008,DB00484,DB00475,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1
123010,123021,DB01026,DB00475,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1
123013,123024,DB00502,DB00475,5,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1
123029,123040,DB01072,DB00475,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1
123039,123050,DB00622,DB00475,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1
123046,123057,DB00477,DB00475,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1
123059,123070,DB00557,DB00475,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1
123066,123077,DB00408,DB00475,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1
123074,123085,DB00231,DB00475,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1
123088,123099,DB06201,DB00475,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1
123092,123103,DB02703,DB00475,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1
123093,123104,DB09048,DB00475,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1
123097,123108,DB00496,DB01035,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123103,123114,DB00238,DB01035,5,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123107,123118,DB01069,DB01035,75,validation,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123112,123123,DB01254,DB01035,75,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123113,123124,DB09167,DB01035,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123115,123126,DB01236,DB01035,75,validation,FCOC(C(F)(F)F)C(F)(F)F,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123117,123128,DB00932,DB01035,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123126,123137,DB00726,DB01035,75,validation,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123131,123142,DB01142,DB01035,75,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123142,123153,DB00398,DB01035,75,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123143,123154,DB01104,DB01035,75,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123147,123158,DB00280,DB01035,31,validation,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123153,123164,DB01263,DB01035,75,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123164,123175,DB00257,DB01035,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123165,123176,DB00243,DB01035,75,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123170,123181,DB00246,DB01035,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123175,123186,DB01264,DB01035,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123180,123191,DB09065,DB01035,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123183,123194,DB06603,DB01035,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123184,123195,DB01072,DB01035,75,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123188,123199,DB09291,DB01035,5,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123189,123200,DB00283,DB01035,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123204,123215,DB01075,DB01035,75,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123207,123218,DB00207,DB01035,75,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123210,123221,DB00450,DB01035,75,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123214,123225,DB00934,DB01035,75,validation,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123216,123227,DB00753,DB01035,75,validation,FC(F)OC(Cl)C(F)(F)F,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123218,123229,DB00679,DB01035,5,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123228,123239,DB09118,DB01035,5,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123233,123244,DB00927,DB01035,75,validation,NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123238,123249,DB01259,DB01035,75,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123240,123251,DB00743,DB01035,75,validation,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123243,123254,DB00218,DB01035,75,validation,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123246,123257,DB00529,DB01035,75,validation,OC(=O)P(O)(O)=O,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123250,123261,DB00871,DB01035,75,validation,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123251,123262,DB06699,DB01035,75,validation,CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=C(NC(N)=O)C=C1)NC(=O)[C@H](CC1=CC=C(NC(=O)[C@@H]2CC(=O)NC(=O)N2)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CC=CN=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC=C2C=CC=CC2=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123252,123263,DB06788,DB01035,75,validation,CC(O)=O.CC(O)=O.[H][C@@](CO)(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[C@]([H])(CC1=CN=CN1)N=C(O)[C@]1([H])CCC(O)=N1)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=N[C@]([H])(CC1=CN(CC2=CC=CC=C2)C=N1)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=NCC,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123262,123273,DB05039,DB01035,75,validation,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123263,123274,DB08864,DB01035,75,validation,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123265,123276,DB06402,DB01035,75,validation,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
123281,123292,DB01037,DB01069,25,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123293,123304,DB01377,DB01069,0,validation,O=[Mg],CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123296,123307,DB00252,DB01069,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123298,123309,DB01045,DB01069,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123304,123315,DB00238,DB01069,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123310,123321,DB01355,DB01069,25,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123316,123327,DB01236,DB01069,25,validation,FCOC(C(F)(F)F)C(F)(F)F,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123319,123330,DB00208,DB01069,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123323,123334,DB00476,DB01069,25,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123330,123341,DB00540,DB01069,25,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123331,123342,DB00176,DB01069,25,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123338,123349,DB00997,DB01069,5,validation,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123344,123355,DB00484,DB01069,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123353,123364,DB01264,DB01069,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123355,123366,DB06603,DB01069,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123357,123368,DB09291,DB01069,5,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123363,123374,DB00320,DB01069,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123364,123375,DB08893,DB01069,5,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123377,123388,DB12532,DB01069,25,validation,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123378,123389,DB00241,DB01069,25,validation,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123383,123394,DB00470,DB01069,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123384,123395,DB00557,DB01069,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123391,123402,DB00653,DB01069,53,validation,[Mg++].[O-]S([O-])(=O)=O,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123393,123404,DB01463,DB01069,25,validation,CCNC1C2CCC(C2)C1C1=CC=CC=C1,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123396,123407,DB09072,DB01069,53,validation,[Na+].OCCCC([O-])=O,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123398,123409,DB00892,DB01069,25,validation,CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123399,123410,DB00508,DB01069,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123401,123412,DB11148,DB01069,25,validation,CCCCOC(=O)C1=CC=C(N)C=C1,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123404,123415,DB01452,DB01069,25,validation,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123416,123427,DB08922,DB01069,25,validation,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123422,123433,DB01551,DB01069,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123425,123436,DB09286,DB01069,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123433,123444,DB00835,DB01069,25,validation,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123434,123445,DB00206,DB01069,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123436,123447,DB00897,DB01069,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123442,123453,DB01353,DB01069,25,validation,CCCCC1(CC)C(=O)NC(=O)NC1=O,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123443,123454,DB00231,DB01069,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123452,123463,DB00899,DB01069,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123458,123469,DB01227,DB01069,25,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123462,123473,DB01018,DB01069,25,validation,NC(=N)NC(=O)CC1=C(Cl)C=CC=C1Cl,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123480,123491,DB06770,DB01069,25,validation,OCC1=CC=CC=C1,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123486,123497,DB00842,DB01069,25,validation,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123491,123502,DB00395,DB01069,25,validation,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123495,123506,DB01588,DB01069,25,validation,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123513,123524,DB01614,DB01069,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123519,123530,DB00427,DB01069,25,validation,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123529,123540,DB00690,DB01069,25,validation,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123538,123549,DB00248,DB01069,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123539,123550,DB08912,DB01069,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123544,123555,DB00852,DB01069,39,validation,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123550,123561,DB01299,DB01069,9,validation,COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1OC,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123553,123564,DB01103,DB01069,9,validation,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123561,123572,DB01255,DB01069,39,validation,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123576,123587,DB00377,DB01069,78,validation,[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123577,123588,DB11699,DB01069,78,validation,[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(=O)C1=CNC3=CC=CC=C13)N2C,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
123581,123592,DB00780,DB00706,25,validation,NNCCC1=CC=CC=C1,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123583,123594,DB00908,DB00706,9,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123590,123601,DB00564,DB00706,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123591,123602,DB00794,DB00706,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123593,123604,DB00312,DB00706,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123606,123617,DB00705,DB00706,9,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123608,123619,DB00598,DB00706,73,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123610,123621,DB01118,DB00706,9,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123614,123625,DB01236,DB00706,25,validation,FCOC(C(F)(F)F)C(F)(F)F,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123617,123628,DB00208,DB00706,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123638,123649,DB00960,DB00706,73,validation,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123639,123650,DB00866,DB00706,73,validation,CC(C)NCC(O)COC1=CC=CC=C1CC=C,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123647,123658,DB01580,DB00706,73,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123648,123659,DB01295,DB00706,73,validation,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123649,123660,DB08807,DB00706,73,validation,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123653,123664,DB00612,DB00706,73,validation,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123654,123665,DB00187,DB00706,73,validation,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123655,123666,DB00373,DB00706,73,validation,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123656,123667,DB00521,DB00706,73,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123661,123672,DB01263,DB00706,9,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123668,123679,DB00333,DB00706,5,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123676,123687,DB09074,DB00706,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123687,123698,DB06595,DB00706,9,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123691,123702,DB00188,DB00706,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123694,123705,DB00224,DB00706,9,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123696,123707,DB00976,DB00706,9,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123699,123710,DB01072,DB00706,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123707,123718,DB06697,DB00706,5,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123708,123719,DB09039,DB00706,5,validation,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123709,123720,DB00349,DB00706,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123715,123726,DB00363,DB00706,5,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123718,123729,DB00477,DB00706,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123722,123733,DB00169,DB00706,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123723,123734,DB01075,DB00706,5,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123724,123735,DB00503,DB00706,9,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123733,123744,DB00753,DB00706,25,validation,FC(F)OC(Cl)C(F)(F)F,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123741,123752,DB01159,DB00706,25,validation,FC(F)(F)C(Cl)Br,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123742,123753,DB09118,DB00706,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123762,123773,DB09279,DB00706,25,validation,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123763,123774,DB00800,DB00706,25,validation,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123766,123777,DB00435,DB00706,25,validation,[N]=O,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123767,123778,DB08881,DB00706,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123768,123779,DB09073,DB00706,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123770,123781,DB08820,DB00706,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
123781,123792,DB00252,DB11915,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=C(OC)C=C2[C@H]3C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN3CCC2=C1
123785,123796,DB00794,DB11915,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,COC1=C(OC)C=C2[C@H]3C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN3CCC2=C1
123789,123800,DB01201,DB11915,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,COC1=C(OC)C=C2[C@H]3C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN3CCC2=C1
123791,123802,DB00559,DB11915,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,COC1=C(OC)C=C2[C@H]3C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN3CCC2=C1
123809,123820,DB00176,DB11915,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,COC1=C(OC)C=C2[C@H]3C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN3CCC2=C1
123812,123823,DB01242,DB11915,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,COC1=C(OC)C=C2[C@H]3C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN3CCC2=C1
123828,123839,DB01319,DB11915,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,COC1=C(OC)C=C2[C@H]3C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN3CCC2=C1
123840,123851,DB04871,DB11915,5,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,COC1=C(OC)C=C2[C@H]3C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN3CCC2=C1
123846,123857,DB06595,DB11915,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,COC1=C(OC)C=C2[C@H]3C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN3CCC2=C1
123847,123858,DB00951,DB11915,5,validation,NNC(=O)C1=CC=NC=C1,COC1=C(OC)C=C2[C@H]3C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN3CCC2=C1
123851,123862,DB06708,DB11915,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,COC1=C(OC)C=C2[C@H]3C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN3CCC2=C1
123856,123867,DB06603,DB11915,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,COC1=C(OC)C=C2[C@H]3C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN3CCC2=C1
123857,123868,DB09054,DB11915,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,COC1=C(OC)C=C2[C@H]3C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN3CCC2=C1
123861,123872,DB00268,DB11915,5,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,COC1=C(OC)C=C2[C@H]3C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN3CCC2=C1
123862,123873,DB00199,DB11915,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,COC1=C(OC)C=C2[C@H]3C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN3CCC2=C1
123872,123883,DB08873,DB11915,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,COC1=C(OC)C=C2[C@H]3C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN3CCC2=C1
123881,123892,DB00169,DB11915,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,COC1=C(OC)C=C2[C@H]3C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN3CCC2=C1
123887,123898,DB00907,DB11915,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,COC1=C(OC)C=C2[C@H]3C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN3CCC2=C1
123892,123903,DB08881,DB11915,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,COC1=C(OC)C=C2[C@H]3C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN3CCC2=C1
123903,123914,DB00747,DB01235,25,validation,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
123905,123916,DB00657,DB01235,73,validation,CNC1(C)C2CCC(C2)C1(C)C,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
123906,123917,DB00986,DB01235,8,validation,[H][C@@]1(CC[N+](C)(C)C1)OC(=O)[C@@](O)(C1CCCC1)C1=CC=CC=C1,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
123909,123920,DB01320,DB01235,12,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
123911,123922,DB00794,DB01235,25,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
123915,123926,DB00849,DB01235,25,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
123922,123933,DB01437,DB01235,25,validation,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
123935,123946,DB00975,DB01235,73,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
123937,123948,DB00321,DB01235,25,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
123938,123949,DB01236,DB01235,73,validation,FCOC(C(F)(F)F)C(F)(F)F,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
123951,123962,DB00344,DB01235,25,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
123953,123964,DB00540,DB01235,25,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
123954,123965,DB00468,DB01235,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
123965,123976,DB01104,DB01235,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
123970,123981,DB08907,DB01235,73,validation,[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
123971,123982,DB00960,DB01235,73,validation,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
123972,123983,DB00571,DB01235,73,validation,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
123976,123987,DB00489,DB01235,73,validation,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
123980,123991,DB00285,DB01235,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
123983,123994,DB00612,DB01235,73,validation,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
123986,123997,DB00521,DB01235,73,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
123990,124001,DB00484,DB01235,73,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
123991,124002,DB00333,DB01235,5,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124014,124025,DB06697,DB01235,5,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124019,124030,DB05812,DB01235,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124024,124035,DB00169,DB01235,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124033,124044,DB00366,DB01235,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124044,124055,DB00660,DB01235,25,validation,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124046,124057,DB00557,DB01235,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124047,124058,DB06690,DB01235,25,validation,[O-][N+]#N,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124069,124080,DB08987,DB01235,25,validation,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124074,124085,DB00409,DB01235,25,validation,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124083,124094,DB00527,DB01235,25,validation,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124084,124095,DB01551,DB01235,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124109,124120,DB09224,DB01235,12,validation,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124117,124128,DB01178,DB01235,25,validation,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124118,124129,DB01065,DB01235,25,validation,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124124,124135,DB01018,DB01235,73,validation,NC(=N)NC(=O)CC1=C(Cl)C=CC=C1Cl,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124130,124141,DB00494,DB01235,25,validation,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124142,124153,DB00297,DB01235,73,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124154,124165,DB09345,DB01235,25,validation,CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124157,124168,DB01176,DB01235,25,validation,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124164,124175,DB01433,DB01235,25,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124171,124182,DB01002,DB01235,73,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124175,124186,DB00647,DB01235,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124176,124187,DB00497,DB01235,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124181,124192,DB00771,DB01235,25,validation,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124186,124197,DB00683,DB01235,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124190,124201,DB00854,DB01235,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124191,124202,DB00980,DB01235,25,validation,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124199,124210,DB09118,DB01235,5,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124209,124220,DB00999,DB01235,73,validation,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124210,124221,DB00880,DB01235,73,validation,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124211,124222,DB00774,DB01235,73,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124221,124232,DB09232,DB01235,73,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124232,124243,DB00966,DB01235,73,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124233,124244,DB01282,DB01235,73,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124234,124245,DB01340,DB01235,73,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124240,124251,DB01020,DB01235,73,validation,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124241,124252,DB00325,DB01235,73,validation,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124260,124271,DB00177,DB01235,73,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124266,124277,DB09279,DB01235,73,validation,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124269,124280,DB01197,DB01235,73,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124274,124285,DB00692,DB01235,73,validation,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124283,124294,DB01113,DB01235,66,validation,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124285,124296,DB00422,DB01235,25,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124288,124299,DB00360,DB01235,25,validation,[H][C@@]1(CNC2=C(N1)C(=O)NC(N)=N2)[C@@H](O)[C@H](C)O,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124290,124301,DB01592,DB01235,8,validation,[Fe],N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
124296,124307,DB00496,DB01426,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@]44C[C@@H](C2[C@H]4O)N3[C@@H]1O
124297,124308,DB00908,DB01426,5,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@]44C[C@@H](C2[C@H]4O)N3[C@@H]1O
124298,124309,DB00752,DB01426,5,validation,NC1CC1C1=CC=CC=C1,CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@]44C[C@@H](C2[C@H]4O)N3[C@@H]1O
124302,124313,DB01118,DB01426,75,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@]44C[C@@H](C2[C@H]4O)N3[C@@H]1O
124323,124334,DB12332,DB01426,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@]44C[C@@H](C2[C@H]4O)N3[C@@H]1O
124328,124339,DB00502,DB01426,5,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@]44C[C@@H](C2[C@H]4O)N3[C@@H]1O
124332,124343,DB00951,DB01426,5,validation,NNC(=O)C1=CC=NC=C1,CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@]44C[C@@H](C2[C@H]4O)N3[C@@H]1O
124333,124344,DB00289,DB01426,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@]44C[C@@H](C2[C@H]4O)N3[C@@H]1O
124334,124345,DB01264,DB01426,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@]44C[C@@H](C2[C@H]4O)N3[C@@H]1O
124336,124347,DB00224,DB01426,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@]44C[C@@H](C2[C@H]4O)N3[C@@H]1O
124340,124351,DB00268,DB01426,5,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@]44C[C@@H](C2[C@H]4O)N3[C@@H]1O
124345,124356,DB00349,DB01426,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@]44C[C@@H](C2[C@H]4O)N3[C@@H]1O
124359,124370,DB09118,DB01426,5,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@]44C[C@@H](C2[C@H]4O)N3[C@@H]1O
124362,124373,DB01182,DB01426,49,validation,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1,CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@]44C[C@@H](C2[C@H]4O)N3[C@@H]1O
124363,124374,DB00496,DB00836,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124369,124380,DB01320,DB00836,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124372,124383,DB01174,DB00836,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124378,124389,DB00559,DB00836,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124379,124390,DB09280,DB00836,9,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124381,124392,DB00705,DB00836,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124387,124398,DB09167,DB00836,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124390,124401,DB00208,DB00836,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124395,124406,DB00476,DB00836,5,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124396,124407,DB00472,DB00836,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124397,124408,DB00608,DB00836,5,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124399,124410,DB00468,DB00836,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124412,124423,DB00263,DB00836,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124415,124426,DB00285,DB00836,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124419,124430,DB01263,DB00836,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124426,124437,DB00648,DB00836,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124428,124439,DB00582,DB00836,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124431,124442,DB12332,DB00836,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124442,124453,DB00951,DB00836,5,validation,NNC(=O)C1=CC=NC=C1,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124461,124472,DB06697,DB00836,5,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124463,124474,DB00349,DB00836,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124465,124476,DB08899,DB00836,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124468,124479,DB08873,DB00836,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124469,124480,DB01232,DB00836,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124471,124482,DB08933,DB00836,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124473,124484,DB00477,DB00836,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124474,124485,DB00420,DB00836,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124478,124489,DB09238,DB00836,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124482,124493,DB00679,DB00836,5,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124483,124494,DB00907,DB00836,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124484,124495,DB01589,DB00836,9,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124486,124497,DB01403,DB00836,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124491,124502,DB01023,DB00836,5,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124492,124503,DB01029,DB00836,5,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124499,124510,DB01685,DB00836,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
124511,124522,DB01045,DB00570,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
124512,124523,DB01320,DB00570,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
124522,124533,DB01601,DB00570,9,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
124526,124537,DB01254,DB00570,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
124527,124538,DB09167,DB00570,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
124528,124539,DB00661,DB00570,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
124530,124541,DB00208,DB00570,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
124541,124552,DB00215,DB00570,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
124544,124555,DB00715,DB00570,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
124546,124557,DB00501,DB00570,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
124547,124558,DB01104,DB00570,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
124548,124559,DB00619,DB00570,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
124554,124565,DB00203,DB00570,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
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124576,124587,DB00289,DB00570,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
124585,124596,DB09054,DB00570,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
124589,124600,DB00268,DB00570,5,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
124591,124602,DB09291,DB00570,5,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
124592,124603,DB00091,DB00570,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
124614,124625,DB00907,DB00570,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
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124620,124631,DB01200,DB00570,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
124623,124634,DB09063,DB00570,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
124638,124649,DB06145,DB00570,9,validation,[H]\C1=C(\[H])/C(/[H])=C([H])/[C@]([H])(O[C@@]2([H])CC[C@]([H])(N(C)C)[C@]([H])(C)O2)[C@]([H])(C)C[C@]([H])(CC=O)[C@]([H])(O[C@]2([H])O[C@]([H])(C)[C@@]([H])(O[C@@]3([H])C[C@@](C)(O)[C@@]([H])(O)[C@]([H])(C)O3)[C@]([H])(N(C)C)[C@@]2([H])O)[C@@]([H])(OC)[C@]([H])(O)CC(=O)O[C@]([H])(C)C1,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
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124670,124681,DB00794,DB00641,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124676,124687,DB00418,DB00641,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124678,124689,DB09280,DB00641,9,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124682,124693,DB01118,DB00641,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124686,124697,DB00773,DB00641,9,validation,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124698,124709,DB01039,DB00641,25,validation,CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124703,124714,DB08816,DB00641,9,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124708,124719,DB08880,DB00641,9,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124712,124723,DB01406,DB00641,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC3=C(C[C@]12C)C=NO3,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124715,124726,DB00472,DB00641,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124728,124739,DB01151,DB00641,5,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124729,124740,DB00215,DB00641,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124734,124745,DB00715,DB00641,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124735,124746,DB01149,DB00641,9,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124743,124754,DB00193,DB00641,9,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124766,124777,DB13179,DB00641,9,validation,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124767,124778,DB00196,DB00641,9,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124773,124784,DB01012,DB00641,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124781,124792,DB04871,DB00641,5,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124786,124797,DB05521,DB00641,9,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124793,124804,DB06708,DB00641,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124794,124805,DB00882,DB00641,9,validation,CCN(CC)CCOC1=CC=C(C=C1)C(=C(Cl)C1=CC=CC=C1)C1=CC=CC=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124795,124806,DB00270,DB00641,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124796,124807,DB00224,DB00641,9,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124800,124811,DB09054,DB00641,9,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124801,124812,DB01072,DB00641,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124812,124823,DB00283,DB00641,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124817,124828,DB00622,DB00641,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124828,124839,DB04868,DB00641,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124832,124843,DB08893,DB00641,5,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124836,124847,DB09120,DB00641,9,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124846,124857,DB08943,DB00641,25,validation,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=C(Cl)C=CC=C1Cl,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124855,124866,DB00639,DB00641,25,validation,ClC1=CC=C(CCC(CN2C=CN=C2)SC2=C(Cl)C=CC=C2Cl)C=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124857,124868,DB00531,DB00641,9,validation,ClCCN(CCCl)P1(=O)NCCCO1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124858,124869,DB00734,DB00641,9,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124861,124872,DB00404,DB00641,9,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124862,124873,DB00313,DB00641,9,validation,CCCC(CCC)C(O)=O,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124874,124885,DB00555,DB00641,25,validation,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124876,124887,DB00647,DB00641,9,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124878,124889,DB00683,DB00641,9,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124888,124899,DB01200,DB00641,9,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124889,124900,DB01253,DB00641,9,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124891,124902,DB01259,DB00641,5,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124898,124909,DB00537,DB00641,9,validation,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124900,124911,DB09063,DB00641,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124908,124919,DB01244,DB00641,25,validation,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124920,124931,DB01023,DB00641,5,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124924,124935,DB04920,DB00641,25,validation,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124925,124936,DB00668,DB00641,9,validation,CNC[C@H](O)C1=CC(O)=C(O)C=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124926,124937,DB01186,DB00641,9,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124932,124943,DB01275,DB00641,9,validation,NNC1=NN=CC2=CC=CC=C12,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124938,124949,DB00790,DB00641,9,validation,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124940,124951,DB00703,DB00641,9,validation,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124948,124959,DB00361,DB00641,9,validation,[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124949,124960,DB01204,DB00641,9,validation,OCCNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCCO)C=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124962,124973,DB00701,DB00641,9,validation,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124970,124981,DB01394,DB00641,70,validation,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124974,124985,DB00699,DB00641,25,validation,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124975,124986,DB00247,DB00641,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124978,124989,DB06145,DB00641,25,validation,[H]\C1=C(\[H])/C(/[H])=C([H])/[C@]([H])(O[C@@]2([H])CC[C@]([H])(N(C)C)[C@]([H])(C)O2)[C@]([H])(C)C[C@]([H])(CC=O)[C@]([H])(O[C@]2([H])O[C@]([H])(C)[C@@]([H])(O[C@@]3([H])C[C@@](C)(O)[C@@]([H])(O)[C@]([H])(C)O3)[C@]([H])(N(C)C)[C@@]2([H])O)[C@@]([H])(OC)[C@]([H])(O)CC(=O)O[C@]([H])(C)C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124980,124991,DB00259,DB00641,9,validation,NC1=CC=C(C=C1)S(N)(=O)=O,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124982,124993,DB08874,DB00641,25,validation,CC[C@H]1\C=C(C)\[C@@H](O)C\C=C\C=C(CO[C@@H]2O[C@H](C)[C@@H](OC(=O)C3=C(CC)C(Cl)=C(O)C(Cl)=C3O)[C@H](O)[C@@H]2OC)\C(=O)OC(C\C=C(/C)\C=C(C)\[C@@H]1O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O)[C@@H](C)O,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124988,124999,DB08909,DB00641,9,validation,O=C(CCCC1=CC=CC=C1)OCC(COC(=O)CCCC1=CC=CC=C1)OC(=O)CCCC1=CC=CC=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124995,125006,DB13139,DB00641,9,validation,CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124996,125007,DB09048,DB00641,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124998,125009,DB13874,DB00641,9,validation,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
124999,125010,DB01301,DB00641,9,validation,[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCCC1)=C(O)[C@H]2N(C)C,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
125000,125011,DB00396,DB00641,9,validation,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
125002,125013,DB00778,DB00641,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
125005,125016,DB00637,DB00641,9,validation,COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
125022,125033,DB00252,DB13874,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125024,125035,DB01320,DB13874,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125027,125038,DB01174,DB13874,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125034,125045,DB09280,DB13874,9,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125037,125048,DB01118,DB13874,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125039,125050,DB00254,DB13874,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125045,125056,DB00932,DB13874,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125049,125060,DB08880,DB13874,8,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125054,125065,DB00472,DB13874,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125057,125068,DB00468,DB13874,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125058,125069,DB00359,DB13874,5,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125062,125073,DB00215,DB13874,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125066,125077,DB01149,DB13874,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125068,125079,DB00398,DB13874,5,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125073,125084,DB00619,DB13874,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125083,125094,DB00333,DB13874,5,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125089,125100,DB00582,DB13874,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125092,125103,DB12332,DB13874,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125107,125118,DB00188,DB13874,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125114,125125,DB09054,DB13874,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125117,125128,DB06414,DB13874,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125121,125132,DB09291,DB13874,9,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125122,125133,DB00091,DB13874,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125124,125135,DB06697,DB13874,5,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125140,125151,DB00477,DB13874,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125143,125154,DB08893,DB13874,5,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125148,125159,DB01075,DB13874,5,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125158,125169,DB09118,DB13874,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125160,125171,DB00696,DB13874,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125167,125178,DB00440,DB13874,5,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125170,125181,DB01186,DB13874,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125171,125182,DB00177,DB13874,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125177,125188,DB01101,DB13874,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125178,125189,DB04572,DB13874,5,validation,S=P(N1CC1)(N1CC1)N1CC1,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125179,125190,DB09073,DB13874,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125184,125195,DB00549,DB13874,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125185,125196,DB01685,DB13874,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125186,125197,DB00201,DB13874,5,validation,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125188,125199,DB00277,DB13874,5,validation,CN1C2=C(NC=N2)C(=O)N(C)C1=O,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F
125200,125211,DB00496,DB00530,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125203,125214,DB00752,DB00530,5,validation,NC1CC1C1=CC=CC=C1,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125208,125219,DB06724,DB00530,8,validation,[Ca++].[O-]C([O-])=O,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125211,125222,DB09281,DB00530,8,validation,[Mg++].[Mg++].[O-][Si](=O)O[Si]([O-])([O-])O[Si]([O-])=O,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125212,125223,DB01377,DB00530,8,validation,O=[Mg],COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125215,125226,DB00615,DB00530,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125217,125228,DB01045,DB00530,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125220,125231,DB00794,DB00530,8,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125241,125252,DB00208,DB00530,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125246,125257,DB00472,DB00530,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125250,125261,DB01142,DB00530,8,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125252,125263,DB00176,DB00530,9,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125257,125268,DB00715,DB00530,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125258,125269,DB01149,DB00530,9,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125260,125271,DB01104,DB00530,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125261,125272,DB00619,DB00530,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125263,125274,DB00264,DB00530,5,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125264,125275,DB00285,DB00530,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125268,125279,DB01263,DB00530,9,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125277,125288,DB00582,DB00530,9,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125278,125289,DB01167,DB00530,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125281,125292,DB00257,DB00530,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125285,125296,DB01211,DB00530,9,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125288,125299,DB00213,DB00530,8,validation,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125296,125307,DB00188,DB00530,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125297,125308,DB06708,DB00530,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125299,125310,DB00224,DB00530,9,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125300,125311,DB09065,DB00530,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125302,125313,DB06603,DB00530,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125320,125331,DB00863,DB00530,8,validation,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125329,125340,DB00420,DB00530,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125330,125341,DB00320,DB00530,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125332,125343,DB00338,DB00530,8,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125351,125362,DB00585,DB00530,8,validation,CNC(NCCSCC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125358,125369,DB00390,DB00530,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125362,125373,DB08881,DB00530,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125363,125374,DB01248,DB00530,25,validation,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125370,125381,DB00201,DB00530,5,validation,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125377,125388,DB01396,DB00530,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125381,125392,DB04839,DB00530,8,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125383,125394,DB01609,DB00530,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1
125386,125397,DB01591,DB00889,75,validation,O=C(O[C@H]1CN2CCC1CC2)N1CCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125387,125398,DB00908,DB00889,5,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125418,125429,DB00208,DB00889,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125448,125459,DB00834,DB00889,75,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125449,125460,DB00834,DB00889,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125450,125461,DB01263,DB00889,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125451,125462,DB01268,DB00889,75,validation,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125459,125470,DB01012,DB00889,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125460,125471,DB00582,DB00889,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125462,125473,DB09074,DB00889,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125464,125475,DB00257,DB00889,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125467,125478,DB00502,DB00889,75,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125468,125479,DB00246,DB00889,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125469,125480,DB04855,DB00889,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125472,125483,DB00951,DB00889,5,validation,NNC(=O)C1=CC=NC=C1,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125474,125485,DB01264,DB00889,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125480,125491,DB04953,DB00889,75,validation,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125481,125492,DB09054,DB00889,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125488,125499,DB00091,DB00889,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125498,125509,DB08933,DB00889,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125499,125510,DB04868,DB00889,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125509,125520,DB00207,DB00889,75,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125520,125531,DB00818,DB00889,75,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125521,125532,DB01356,DB00889,75,validation,[Li+],CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125523,125534,DB00949,DB00889,75,validation,NC(=O)OCC(COC(N)=O)C1=CC=CC=C1,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125526,125537,DB01403,DB00889,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125527,125538,DB00358,DB00889,75,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125535,125546,DB00691,DB00889,75,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125550,125561,DB01001,DB00889,75,validation,CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125551,125562,DB00710,DB00889,75,validation,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125556,125567,DB08864,DB00889,75,validation,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125558,125569,DB00757,DB00889,75,validation,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125563,125574,DB06290,DB00889,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2
125574,125585,DB00752,DB09053,9,validation,NC1CC1C1=CC=CC=C1,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125576,125587,DB00615,DB09053,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125586,125597,DB00673,DB09053,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125593,125604,DB00675,DB09053,9,validation,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125597,125608,DB01435,DB09053,9,validation,CN1N(C(=O)C=C1C)C1=CC=CC=C1,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125599,125610,DB06412,DB09053,9,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)\C(C[C@]12C)=C/O,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125600,125611,DB01254,DB09053,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125603,125614,DB00661,DB09053,9,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125608,125619,DB00482,DB09053,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125614,125625,DB00476,DB09053,5,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125619,125630,DB00316,DB09053,9,validation,CC(=O)NC1=CC=C(O)C=C1,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125621,125632,DB01181,DB09053,9,validation,ClCCNP1(=O)OCCCN1CCCl,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125623,125634,DB00227,DB09053,9,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125626,125637,DB00443,DB09053,9,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125631,125642,DB01242,DB09053,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125636,125647,DB01149,DB09053,9,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125637,125648,DB01137,DB09053,9,validation,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125642,125653,DB01241,DB09053,9,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125647,125658,DB00741,DB09053,9,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125648,125659,DB01095,DB09053,9,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
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125654,125665,DB08882,DB09053,9,validation,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125659,125670,DB00195,DB09053,5,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125665,125676,DB00196,DB09053,9,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125669,125680,DB08865,DB09053,9,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125672,125683,DB00582,DB09053,9,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125673,125684,DB01167,DB09053,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125678,125689,DB01026,DB09053,9,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125680,125691,DB01211,DB09053,9,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125683,125694,DB00246,DB09053,9,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125688,125699,DB00951,DB09053,9,validation,NNC(=O)C1=CC=NC=C1,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125689,125700,DB00289,DB09053,9,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125695,125706,DB00224,DB09053,9,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125699,125710,DB09054,DB09053,9,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125700,125711,DB01072,DB09053,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125702,125713,DB00872,DB09053,9,validation,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125736,125747,DB06712,DB09053,9,validation,COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125737,125748,DB01011,DB09053,9,validation,CC(C)(C(=O)C1=CN=CC=C1)C1=CN=CC=C1,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125738,125749,DB00381,DB09053,9,validation,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125742,125753,DB00520,DB09053,9,validation,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125749,125760,DB00334,DB09053,9,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125759,125770,DB08815,DB09053,9,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125765,125776,DB00683,DB09053,9,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125768,125779,DB01403,DB09053,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125772,125783,DB00353,DB09053,9,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125774,125785,DB01200,DB09053,9,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125781,125792,DB06589,DB09053,9,validation,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125786,125797,DB09063,DB09053,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125788,125799,DB01321,DB09053,9,validation,CO[C@H]1[C@H](OC(=O)C)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)CC(C)C)[C@](C)(O)C2)[C@H](N(C)C)[C@H]1O,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125807,125818,DB01206,DB09053,9,validation,ClCCN(N=O)C(=O)NC1CCCCC1,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125817,125828,DB00762,DB09053,9,validation,CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=C1C=C(OC(=O)N1CCC(CC1)N1CCCCC1)C=C2,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125836,125847,DB06268,DB09053,9,validation,CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125842,125853,DB13139,DB09053,9,validation,CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125844,125855,DB01128,DB09053,9,validation,CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125845,125856,DB13874,DB09053,9,validation,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125848,125859,DB01217,DB09053,9,validation,CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125851,125862,DB01559,DB09053,9,validation,CCC1=CC2=C(S1)N(C)C(=O)CN=C2C1=CC=CC=C1Cl,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125859,125870,DB01078,DB09053,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125864,125875,DB09396,DB09053,9,validation,O.OS(=O)(=O)C1=CC2=CC=CC=C2C=C1.CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125869,125880,DB12267,DB09053,8,validation,COC1=CC(=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)N1CCC(CC1)N1CCN(C)CC1,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
125870,125881,DB00496,DB00296,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125875,125886,DB00752,DB00296,5,validation,NC1CC1C1=CC=CC=C1,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125877,125888,DB00252,DB00296,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125885,125896,DB01201,DB00296,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125890,125901,DB00474,DB00296,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125894,125905,DB01118,DB00296,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125896,125907,DB00254,DB00296,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125910,125921,DB01017,DB00296,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125915,125926,DB01151,DB00296,5,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125918,125929,DB00458,DB00296,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125921,125932,DB00501,DB00296,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125923,125934,DB01104,DB00296,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125927,125938,DB00997,DB00296,5,validation,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125928,125939,DB00230,DB00296,13,validation,CC(C)C[C@H](CN)CC(O)=O,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125929,125940,DB09204,DB00296,25,validation,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125931,125942,DB00285,DB00296,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125932,125943,DB00195,DB00296,5,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125934,125945,DB01263,DB00296,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125942,125953,DB00648,DB00296,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125944,125955,DB00582,DB00296,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125946,125957,DB09074,DB00296,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125948,125959,DB00257,DB00296,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125952,125963,DB01211,DB00296,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125956,125967,DB05521,DB00296,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125957,125968,DB06595,DB00296,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125959,125970,DB00289,DB00296,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125960,125971,DB01264,DB00296,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125962,125973,DB06708,DB00296,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125971,125982,DB01156,DB00296,5,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125974,125985,DB00091,DB00296,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125976,125987,DB06697,DB00296,5,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125977,125988,DB09039,DB00296,5,validation,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125978,125989,DB00349,DB00296,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125986,125997,DB04868,DB00296,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
125991,126002,DB00169,DB00296,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
126001,126012,DB00366,DB00296,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
126006,126017,DB00470,DB00296,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
126011,126022,DB00653,DB00296,53,validation,[Mg++].[O-]S([O-])(=O)=O,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
126013,126024,DB09072,DB00296,53,validation,[Na+].OCCCC([O-])=O,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
126025,126036,DB00327,DB00296,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
126028,126039,DB00433,DB00296,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
126030,126041,DB06216,DB00296,25,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
126034,126045,DB00237,DB00296,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
126035,126046,DB00231,DB00296,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
126045,126056,DB01238,DB00296,66,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
126049,126060,DB01192,DB00296,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
126050,126061,DB01624,DB00296,25,validation,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
126072,126083,DB00854,DB00296,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
126079,126090,DB00714,DB00296,25,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
126080,126091,DB00537,DB00296,9,validation,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
126081,126092,DB09063,DB00296,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
126082,126093,DB00774,DB00296,25,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
126092,126103,DB01282,DB00296,25,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
126096,126107,DB01143,DB00296,25,validation,NCCCNCCSP(O)(O)=O,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
126097,126108,DB00925,DB00296,25,validation,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
126104,126115,DB04572,DB00296,5,validation,S=P(N1CC1)(N1CC1)N1CC1,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
126106,126117,DB00379,DB00296,5,validation,CC(N)COC1=C(C)C=CC=C1C,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
126107,126118,DB06290,DB00296,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
126111,126122,DB06201,DB00296,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
126123,126134,DB01171,DB01166,9,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126130,126141,DB00564,DB01166,9,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126133,126144,DB00312,DB01166,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126134,126145,DB00238,DB01166,9,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126137,126148,DB00849,DB01166,9,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126139,126150,DB09280,DB01166,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126140,126151,DB01601,DB01166,9,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126150,126161,DB04743,DB01166,45,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126165,126176,DB09167,DB01166,9,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126169,126180,DB00328,DB01166,9,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126182,126193,DB00482,DB01166,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126200,126211,DB00458,DB01166,9,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126203,126214,DB00501,DB01166,9,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126204,126215,DB00398,DB01166,9,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126211,126222,DB01110,DB01166,9,validation,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126218,126229,DB00203,DB01166,9,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126220,126231,DB00196,DB01166,9,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126227,126238,DB00582,DB01166,9,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126234,126245,DB04871,DB01166,5,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126235,126246,DB01211,DB01166,9,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126237,126248,DB00246,DB01166,9,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126242,126253,DB06595,DB01166,9,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126244,126255,DB00289,DB01166,9,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126252,126263,DB06603,DB01166,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126253,126264,DB09054,DB01166,9,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126257,126268,DB00921,DB01166,9,validation,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126258,126269,DB06414,DB01166,9,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126263,126274,DB00199,DB01166,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126275,126286,DB08899,DB01166,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126278,126289,DB01129,DB01166,9,validation,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126285,126296,DB00420,DB01166,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126299,126310,DB00207,DB01166,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126303,126314,DB01041,DB01166,9,validation,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126311,126322,DB00898,DB01166,9,validation,CCO,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126317,126328,DB01403,DB01166,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126323,126334,DB01253,DB01166,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126325,126336,DB08864,DB01166,9,validation,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126329,126340,DB00966,DB01166,9,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126337,126348,DB00379,DB01166,5,validation,CC(N)COC1=C(C)C=CC=C1C,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126338,126349,DB06290,DB01166,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126343,126354,DB00277,DB01166,5,validation,CN1C2=C(NC=N2)C(=O)N(C)C1=O,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126347,126358,DB08896,DB01166,9,validation,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126350,126361,DB00247,DB01166,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126357,126368,DB13874,DB01166,9,validation,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126366,126377,DB08828,DB01166,9,validation,CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
126369,126380,DB00496,DB00276,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1
126372,126383,DB00238,DB00276,5,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1
126377,126388,DB00932,DB00276,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1
126379,126390,DB00482,DB00276,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1
126383,126394,DB00608,DB00276,5,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1
126388,126399,DB01242,DB00276,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1
126395,126406,DB00195,DB00276,5,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1
126397,126408,DB01012,DB00276,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1
126398,126409,DB12332,DB00276,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1
126411,126422,DB09065,DB00276,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1
126417,126428,DB06697,DB00276,5,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1
126419,126430,DB00349,DB00276,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1
126426,126437,DB00169,DB00276,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1
126431,126442,DB00531,DB00276,17,validation,ClCCN(CCCl)P1(=O)NCCCO1,COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1
126439,126450,DB01656,DB00276,68,validation,FC(F)OC1=C(OCC2CC2)C=C(C=C1)C(=O)NC1=C(Cl)C=NC=C1Cl,COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1
126447,126458,DB01037,DB01115,25,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126450,126461,DB01367,DB01115,25,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126453,126464,DB00615,DB01115,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126454,126465,DB00615,DB01115,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126462,126473,DB00607,DB01115,6,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=CC=CC=C12)C(O)=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126463,126474,DB00794,DB01115,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126466,126477,DB01174,DB01115,8,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126473,126484,DB00673,DB01115,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126475,126486,DB01351,DB01115,66,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126477,126488,DB00559,DB01115,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126482,126493,DB00599,DB01115,66,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126500,126511,DB08880,DB01115,8,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126501,126512,DB01088,DB01115,25,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126517,126528,DB00501,DB01115,9,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126519,126530,DB00619,DB01115,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126521,126532,DB00695,DB01115,25,validation,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126523,126534,DB01110,DB01115,25,validation,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126530,126541,DB00333,DB01115,5,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126534,126545,DB00648,DB01115,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126549,126560,DB00625,DB01115,8,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126550,126561,DB06595,DB01115,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126559,126570,DB00976,DB01115,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126566,126577,DB00199,DB01115,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126580,126591,DB04868,DB01115,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126594,126605,DB00207,DB01115,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126598,126609,DB00520,DB01115,25,validation,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126600,126611,DB09041,DB01115,25,validation,OB1OCC2=CC(F)=CC=C12,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126628,126639,DB00486,DB01115,25,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126632,126643,DB00708,DB01115,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126637,126648,DB00907,DB01115,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126640,126651,DB00898,DB01115,9,validation,CCO,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126643,126654,DB00281,DB01115,5,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126649,126660,DB01403,DB01115,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126653,126664,DB00696,DB01115,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126655,126666,DB00248,DB01115,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126657,126668,DB01253,DB01115,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126658,126669,DB00691,DB01115,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126663,126674,DB00999,DB01115,25,validation,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126666,126677,DB00880,DB01115,25,validation,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126667,126678,DB00774,DB01115,25,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126676,126687,DB01054,DB01115,25,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126682,126693,DB01023,DB01115,25,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126685,126696,DB09242,DB01115,25,validation,COC1=NC(C)=NC(Cl)=C1NC1=NCCN1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126696,126707,DB00964,DB01115,25,validation,NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126709,126720,DB00177,DB01115,25,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126718,126729,DB00519,DB01115,25,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126720,126731,DB00413,DB01115,25,validation,CCCN[C@H]1CCC2=C(C1)SC(N)=N2,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126721,126732,DB00692,DB01115,25,validation,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126726,126737,DB00178,DB01115,25,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126732,126743,DB00379,DB01115,5,validation,CC(N)COC1=C(C)C=CC=C1C,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126735,126746,DB00300,DB01115,5,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126740,126751,DB00247,DB01115,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
126747,126758,DB11348,DB01115,12,validation,[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
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126758,126769,DB00752,DB00277,5,validation,NC1CC1C1=CC=CC=C1,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126761,126772,DB01154,DB00277,8,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126762,126773,DB01045,DB00277,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126763,126774,DB01320,DB00277,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126766,126777,DB01174,DB00277,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126774,126785,DB00559,DB00277,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126776,126787,DB09280,DB00277,9,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126780,126791,DB00705,DB00277,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126781,126792,DB01583,DB00277,6,validation,[Na+].[Na+].N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C([O-])=O.N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C([O-])=O,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126784,126795,DB00278,DB00277,8,validation,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126786,126797,DB00254,DB00277,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126795,126806,DB12598,DB00277,8,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126815,126826,DB00359,DB00277,5,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126817,126828,DB00176,DB00277,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126818,126829,DB00685,DB00277,5,validation,[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126821,126832,DB04576,DB00277,5,validation,CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126830,126841,DB01124,DB00277,5,validation,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126831,126842,DB01241,DB00277,5,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126834,126845,DB00263,DB00277,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126841,126852,DB01193,DB00277,36,validation,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126842,126853,DB00264,DB00277,5,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126846,126857,DB08808,DB00277,36,validation,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126857,126868,DB01263,DB00277,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126863,126874,DB00648,DB00277,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126865,126876,DB00582,DB00277,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126866,126877,DB01167,DB00277,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126874,126885,DB05521,DB00277,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126880,126891,DB00188,DB00277,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126884,126895,DB09065,DB00277,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126897,126908,DB06697,DB00277,5,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126902,126913,DB05812,DB00277,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126909,126920,DB00320,DB00277,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126912,126923,DB09238,DB00277,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126914,126925,DB00503,DB00277,5,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126918,126929,DB00550,DB00277,9,validation,CCCC1=CC(=O)NC(=S)N1,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126920,126931,DB06715,DB00277,9,validation,[K+].[I-],CN1C2=C(NC=N2)C(=O)N(C)C1=O
126921,126932,DB04575,DB00277,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC1CCCC1)C=C3,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126922,126933,DB00389,DB00277,9,validation,CCOC(=O)N1C=CN(C)C1=S,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126925,126936,DB00890,DB00277,9,validation,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126929,126940,DB00898,DB00277,9,validation,CCO,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126932,126943,DB00677,DB00277,8,validation,CC(C)OP(F)(=O)OC(C)C,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126934,126945,DB00691,DB00277,8,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126940,126951,DB01023,DB00277,5,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126945,126956,DB00177,DB00277,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126954,126965,DB00881,DB00277,8,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126963,126974,DB00379,DB00277,5,validation,CC(N)COC1=C(C)C=CC=C1C,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126970,126981,DB00701,DB00277,8,validation,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126977,126988,DB01064,DB00277,8,validation,CC(C)NCC(O)C1=CC(O)=C(O)C=C1,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126979,126990,DB02703,DB00277,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126985,126996,DB04854,DB00277,10,validation,CC(C)COC1=C(C=C(C=C1)C1=NC(C)=C(S1)C(O)=O)C#N,CN1C2=C(NC=N2)C(=O)N(C)C1=O
126992,127003,DB01045,DB00531,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,ClCCN(CCCl)P1(=O)NCCCO1
126997,127008,DB00312,DB00531,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,ClCCN(CCCl)P1(=O)NCCCO1
127001,127012,DB00418,DB00531,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,ClCCN(CCCl)P1(=O)NCCCO1
127002,127013,DB00559,DB00531,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,ClCCN(CCCl)P1(=O)NCCCO1
127005,127016,DB00705,DB00531,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,ClCCN(CCCl)P1(=O)NCCCO1
127010,127021,DB06605,DB00531,25,validation,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O,ClCCN(CCCl)P1(=O)NCCCO1
127013,127024,DB12598,DB00531,25,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,ClCCN(CCCl)P1(=O)NCCCO1
127018,127029,DB00482,DB00531,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,ClCCN(CCCl)P1(=O)NCCCO1
127022,127033,DB00337,DB00531,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,ClCCN(CCCl)P1(=O)NCCCO1
127035,127046,DB01242,DB00531,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,ClCCN(CCCl)P1(=O)NCCCO1
127036,127047,DB00458,DB00531,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,ClCCN(CCCl)P1(=O)NCCCO1
127038,127049,DB01149,DB00531,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,ClCCN(CCCl)P1(=O)NCCCO1
127039,127050,DB06228,DB00531,25,validation,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O,ClCCN(CCCl)P1(=O)NCCCO1
127050,127061,DB00264,DB00531,5,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,ClCCN(CCCl)P1(=O)NCCCO1
127052,127063,DB01132,DB00531,5,validation,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,ClCCN(CCCl)P1(=O)NCCCO1
127057,127068,DB00196,DB00531,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,ClCCN(CCCl)P1(=O)NCCCO1
127060,127071,DB00220,DB00531,25,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,ClCCN(CCCl)P1(=O)NCCCO1
127061,127072,DB00648,DB00531,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,ClCCN(CCCl)P1(=O)NCCCO1
127065,127076,DB00257,DB00531,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,ClCCN(CCCl)P1(=O)NCCCO1
127071,127082,DB00246,DB00531,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,ClCCN(CCCl)P1(=O)NCCCO1
127077,127088,DB00289,DB00531,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,ClCCN(CCCl)P1(=O)NCCCO1
127081,127092,DB00224,DB00531,25,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,ClCCN(CCCl)P1(=O)NCCCO1
127082,127093,DB09065,DB00531,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,ClCCN(CCCl)P1(=O)NCCCO1
127086,127097,DB06636,DB00531,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,ClCCN(CCCl)P1(=O)NCCCO1
127087,127098,DB06414,DB00531,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,ClCCN(CCCl)P1(=O)NCCCO1
127088,127099,DB01156,DB00531,5,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,ClCCN(CCCl)P1(=O)NCCCO1
127093,127104,DB06697,DB00531,5,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,ClCCN(CCCl)P1(=O)NCCCO1
127097,127108,DB00622,DB00531,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,ClCCN(CCCl)P1(=O)NCCCO1
127102,127113,DB05812,DB00531,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,ClCCN(CCCl)P1(=O)NCCCO1
127104,127115,DB08873,DB00531,25,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,ClCCN(CCCl)P1(=O)NCCCO1
127106,127117,DB08933,DB00531,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,ClCCN(CCCl)P1(=O)NCCCO1
127116,127127,DB00503,DB00531,25,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,ClCCN(CCCl)P1(=O)NCCCO1
127121,127132,DB00552,DB00531,17,validation,OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC[C@H]2O,ClCCN(CCCl)P1(=O)NCCCO1
127125,127136,DB01589,DB00531,9,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,ClCCN(CCCl)P1(=O)NCCCO1
127153,127164,DB00722,DB00531,25,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,ClCCN(CCCl)P1(=O)NCCCO1
127162,127173,DB00790,DB00531,25,validation,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,ClCCN(CCCl)P1(=O)NCCCO1
127168,127179,DB01656,DB00531,68,validation,FC(F)OC1=C(OCC2CC2)C=C(C=C1)C(=O)NC1=C(Cl)C=NC=C1Cl,ClCCN(CCCl)P1(=O)NCCCO1
127172,127183,DB00549,DB00531,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,ClCCN(CCCl)P1(=O)NCCCO1
127176,127187,DB01597,DB00531,25,validation,N[C@@H](CSCCCC\C=C(/NC(=O)[C@H]1CC1(C)C)C(=O)O)C(=O)O,ClCCN(CCCl)P1(=O)NCCCO1
127182,127193,DB08820,DB00531,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,ClCCN(CCCl)P1(=O)NCCCO1
127194,127205,DB00752,DB01424,5,validation,NC1CC1C1=CC=CC=C1,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127197,127208,DB01045,DB01424,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127202,127213,DB00312,DB01424,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127203,127214,DB00238,DB01424,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127204,127215,DB01201,DB01424,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127212,127223,DB00675,DB01424,5,validation,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127216,127227,DB01097,DB01424,5,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127217,127228,DB09167,DB01424,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127229,127240,DB01015,DB01424,5,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127233,127244,DB00176,DB01424,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127237,127248,DB00458,DB01424,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127241,127252,DB00398,DB01424,5,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127242,127253,DB01124,DB01424,5,validation,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127246,127257,DB00619,DB01424,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127250,127261,DB01132,DB01424,5,validation,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127264,127275,DB09074,DB01424,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127265,127276,DB12332,DB01424,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127268,127279,DB01026,DB01424,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127270,127281,DB01211,DB01424,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127272,127283,DB00246,DB01424,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127274,127285,DB04855,DB01424,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127278,127289,DB00951,DB01424,5,validation,NNC(=O)C1=CC=NC=C1,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127282,127293,DB06708,DB01424,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127285,127296,DB09065,DB01424,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127286,127297,DB00976,DB01424,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127295,127306,DB09291,DB01424,5,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127298,127309,DB06697,DB01424,5,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127299,127310,DB09039,DB01424,5,validation,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127303,127314,DB00273,DB01424,5,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127309,127320,DB08873,DB01424,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127313,127324,DB04868,DB01424,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127315,127326,DB00420,DB01424,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127317,127328,DB08893,DB01424,5,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127333,127344,DB01403,DB01424,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127335,127346,DB08912,DB01424,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127338,127349,DB01023,DB01424,5,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127347,127358,DB00322,DB01424,5,validation,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127352,127363,DB01685,DB01424,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127354,127365,DB00300,DB01424,5,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127359,127370,DB06717,DB01424,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
127364,127375,DB00908,DB01028,5,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,COC(F)(F)C(Cl)Cl
127371,127382,DB00794,DB01028,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,COC(F)(F)C(Cl)Cl
127379,127390,DB00418,DB01028,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,COC(F)(F)C(Cl)Cl
127380,127391,DB00559,DB01028,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,COC(F)(F)C(Cl)Cl
127391,127402,DB09167,DB01028,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,COC(F)(F)C(Cl)Cl
127392,127403,DB01236,DB01028,25,validation,FCOC(C(F)(F)F)C(F)(F)F,COC(F)(F)C(Cl)Cl
127394,127405,DB00932,DB01028,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,COC(F)(F)C(Cl)Cl
127399,127410,DB00758,DB01028,5,validation,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl,COC(F)(F)C(Cl)Cl
127401,127412,DB00476,DB01028,5,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,COC(F)(F)C(Cl)Cl
127406,127417,DB00468,DB01028,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,COC(F)(F)C(Cl)Cl
127409,127420,DB00176,DB01028,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,COC(F)(F)C(Cl)Cl
127419,127430,DB01104,DB01028,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,COC(F)(F)C(Cl)Cl
127431,127442,DB01263,DB01028,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,COC(F)(F)C(Cl)Cl
127434,127445,DB00196,DB01028,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,COC(F)(F)C(Cl)Cl
127440,127451,DB01012,DB01028,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,COC(F)(F)C(Cl)Cl
127445,127456,DB00257,DB01028,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,COC(F)(F)C(Cl)Cl
127448,127459,DB01026,DB01028,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,COC(F)(F)C(Cl)Cl
127449,127460,DB04871,DB01028,5,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,COC(F)(F)C(Cl)Cl
127462,127473,DB00224,DB01028,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,COC(F)(F)C(Cl)Cl
127465,127476,DB06603,DB01028,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,COC(F)(F)C(Cl)Cl
127473,127484,DB00091,DB01028,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,COC(F)(F)C(Cl)Cl
127474,127485,DB00283,DB01028,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,COC(F)(F)C(Cl)Cl
127479,127490,DB08899,DB01028,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,COC(F)(F)C(Cl)Cl
127490,127501,DB00338,DB01028,5,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,COC(F)(F)C(Cl)Cl
127496,127507,DB09198,DB01028,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,COC(F)(F)C(Cl)Cl
127501,127512,DB06204,DB01028,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,COC(F)(F)C(Cl)Cl
127508,127519,DB00450,DB01028,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,COC(F)(F)C(Cl)Cl
127509,127520,DB00734,DB01028,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,COC(F)(F)C(Cl)Cl
127511,127522,DB00653,DB01028,53,validation,[Mg++].[O-]S([O-])(=O)=O,COC(F)(F)C(Cl)Cl
127512,127523,DB01189,DB01028,25,validation,FC(F)OC(F)C(F)(F)F,COC(F)(F)C(Cl)Cl
127518,127529,DB00402,DB01028,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,COC(F)(F)C(Cl)Cl
127522,127533,DB00409,DB01028,25,validation,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC,COC(F)(F)C(Cl)Cl
127523,127534,DB00408,DB01028,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2,COC(F)(F)C(Cl)Cl
127534,127545,DB00327,DB01028,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,COC(F)(F)C(Cl)Cl
127538,127549,DB00206,DB01028,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,COC(F)(F)C(Cl)Cl
127541,127552,DB00708,DB01028,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,COC(F)(F)C(Cl)Cl
127549,127560,DB00292,DB01028,25,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,COC(F)(F)C(Cl)Cl
127552,127563,DB00875,DB01028,25,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,COC(F)(F)C(Cl)Cl
127557,127568,DB00679,DB01028,5,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,COC(F)(F)C(Cl)Cl
127560,127571,DB01192,DB01028,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,COC(F)(F)C(Cl)Cl
127564,127575,DB00907,DB01028,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,COC(F)(F)C(Cl)Cl
127570,127581,DB00297,DB01028,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,COC(F)(F)C(Cl)Cl
127571,127582,DB00296,DB01028,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,COC(F)(F)C(Cl)Cl
127575,127586,DB00842,DB01028,25,validation,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,COC(F)(F)C(Cl)Cl
127577,127588,DB00391,DB01028,25,validation,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O,COC(F)(F)C(Cl)Cl
127591,127602,DB00228,DB01028,25,validation,FC(F)OC(F)(F)C(F)Cl,COC(F)(F)C(Cl)Cl
127596,127607,DB08912,DB01028,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,COC(F)(F)C(Cl)Cl
127603,127614,DB00205,DB01028,5,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,COC(F)(F)C(Cl)Cl
127610,127621,DB00379,DB01028,5,validation,CC(N)COC1=C(C)C=CC=C1C,COC(F)(F)C(Cl)Cl
127617,127628,DB00277,DB01028,5,validation,CN1C2=C(NC=N2)C(=O)N(C)C1=O,COC(F)(F)C(Cl)Cl
127627,127638,DB00496,DB00637,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1
127628,127639,DB00182,DB00637,39,validation,CC(N)CC1=CC=CC=C1,COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1
127633,127644,DB01045,DB00637,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1
127638,127649,DB00312,DB00637,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1
127640,127651,DB01201,DB00637,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1
127645,127656,DB00705,DB00637,49,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1
127646,127657,DB01118,DB00637,9,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1
127651,127662,DB00932,DB00637,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1
127663,127674,DB01242,DB00637,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1
127665,127676,DB00715,DB00637,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1
127671,127682,DB00264,DB00637,5,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1
127674,127685,DB00834,DB00637,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1
127685,127696,DB01167,DB00637,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1
127701,127712,DB06708,DB00637,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1
127705,127716,DB00976,DB00637,9,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1
127707,127718,DB09054,DB00637,9,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1
127710,127721,DB01156,DB00637,5,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1
127712,127723,DB00199,DB00637,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1
127716,127727,DB06697,DB00637,5,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1
127719,127730,DB00622,DB00637,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1
127720,127731,DB08899,DB00637,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1
127725,127736,DB08933,DB00637,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1
127726,127737,DB04868,DB00637,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1
127730,127741,DB08893,DB00637,5,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1
127735,127746,DB00857,DB00637,5,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1
127737,127748,DB00907,DB00637,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1
127738,127749,DB09118,DB00637,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1
127772,127783,DB01036,DB00757,75,validation,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127776,127787,DB00615,DB00757,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127782,127793,DB01174,DB00757,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127796,127807,DB00254,DB00757,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127798,127809,DB00374,DB00757,75,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127803,127814,DB01236,DB00757,75,validation,FCOC(C(F)(F)F)C(F)(F)F,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127805,127816,DB00932,DB00757,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127808,127819,DB00208,DB00757,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127819,127830,DB00468,DB00757,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127828,127839,DB01149,DB00757,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127833,127844,DB01241,DB00757,5,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127835,127846,DB00619,DB00757,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127845,127856,DB01268,DB00757,75,validation,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127871,127882,DB06708,DB00757,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127877,127888,DB01072,DB00757,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127881,127892,DB00268,DB00757,5,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127888,127899,DB00349,DB00757,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127891,127902,DB05812,DB00757,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127892,127903,DB08873,DB00757,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127895,127906,DB04868,DB00757,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127896,127907,DB00477,DB00757,75,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127901,127912,DB00169,DB00757,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127905,127916,DB09198,DB00757,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127910,127921,DB00450,DB00757,75,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127913,127924,DB00334,DB00757,75,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127916,127927,DB00753,DB00757,75,validation,FC(F)OC(Cl)C(F)(F)F,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127918,127929,DB00907,DB00757,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127922,127933,DB00949,DB00757,75,validation,NC(=O)OCC(COC(N)=O)C1=CC=CC=C1,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127924,127935,DB09118,DB00757,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127925,127936,DB01403,DB00757,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127937,127948,DB09082,DB00757,75,validation,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127940,127951,DB08912,DB00757,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127941,127952,DB00529,DB00757,75,validation,OC(=O)P(O)(O)=O,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127946,127957,DB06699,DB00757,75,validation,CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=C(NC(N)=O)C=C1)NC(=O)[C@H](CC1=CC=C(NC(=O)[C@@H]2CC(=O)NC(=O)N2)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CC=CN=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC=C2C=CC=CC2=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127954,127965,DB05039,DB00757,75,validation,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127959,127970,DB00177,DB00757,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127960,127971,DB01029,DB00757,5,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127962,127973,DB08881,DB00757,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127964,127975,DB00544,DB00757,5,validation,FC1=CNC(=O)NC1=O,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127973,127984,DB02703,DB00757,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127975,127986,DB06717,DB00757,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2
127989,128000,DB00238,DB00988,5,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,NCCC1=CC(O)=C(O)C=C1
127991,128002,DB00673,DB00988,6,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,NCCC1=CC(O)=C(O)C=C1
127995,128006,DB00705,DB00988,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,NCCC1=CC(O)=C(O)C=C1
127996,128007,DB00598,DB00988,25,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,NCCC1=CC(O)=C(O)C=C1
127998,128009,DB01097,DB00988,5,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,NCCC1=CC(O)=C(O)C=C1
128000,128011,DB01236,DB00988,49,validation,FCOC(C(F)(F)F)C(F)(F)F,NCCC1=CC(O)=C(O)C=C1
128004,128015,DB00208,DB00988,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,NCCC1=CC(O)=C(O)C=C1
128005,128016,DB01420,DB00988,5,validation,[H][C@@]12CC[C@H](OC(=O)CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,NCCC1=CC(O)=C(O)C=C1
128009,128020,DB00608,DB00988,5,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,NCCC1=CC(O)=C(O)C=C1
128010,128021,DB01015,DB00988,5,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,NCCC1=CC(O)=C(O)C=C1
128012,128023,DB00359,DB00988,5,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,NCCC1=CC(O)=C(O)C=C1
128018,128029,DB00458,DB00988,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,NCCC1=CC(O)=C(O)C=C1
128034,128045,DB00220,DB00988,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,NCCC1=CC(O)=C(O)C=C1
128035,128046,DB01012,DB00988,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,NCCC1=CC(O)=C(O)C=C1
128036,128047,DB00582,DB00988,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,NCCC1=CC(O)=C(O)C=C1
128043,128054,DB00246,DB00988,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,NCCC1=CC(O)=C(O)C=C1
128049,128060,DB00289,DB00988,61,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,NCCC1=CC(O)=C(O)C=C1
128050,128061,DB01264,DB00988,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,NCCC1=CC(O)=C(O)C=C1
128052,128063,DB06708,DB00988,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,NCCC1=CC(O)=C(O)C=C1
128054,128065,DB09065,DB00988,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,NCCC1=CC(O)=C(O)C=C1
128071,128082,DB00363,DB00988,5,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,NCCC1=CC(O)=C(O)C=C1
128076,128087,DB08893,DB00988,5,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,NCCC1=CC(O)=C(O)C=C1
128078,128089,DB00169,DB00988,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,NCCC1=CC(O)=C(O)C=C1
128090,128101,DB00486,DB00988,80,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,NCCC1=CC(O)=C(O)C=C1
128095,128106,DB00494,DB00988,5,validation,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N,NCCC1=CC(O)=C(O)C=C1
128105,128116,DB09063,DB00988,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,NCCC1=CC(O)=C(O)C=C1
128110,128121,DB00177,DB00988,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,NCCC1=CC(O)=C(O)C=C1
128111,128122,DB01029,DB00988,5,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,NCCC1=CC(O)=C(O)C=C1
128115,128126,DB01101,DB00988,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,NCCC1=CC(O)=C(O)C=C1
128117,128128,DB00191,DB00988,25,validation,CC(C)(N)CC1=CC=CC=C1,NCCC1=CC(O)=C(O)C=C1
128122,128133,DB00816,DB00988,25,validation,CC(C)NCC(O)C1=CC(O)=CC(O)=C1,NCCC1=CC(O)=C(O)C=C1
128126,128137,DB00867,DB00988,25,validation,C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1,NCCC1=CC(O)=C(O)C=C1
128127,128138,DB00397,DB00988,25,validation,C[C@@H](N)[C@@H](O)C1=CC=CC=C1,NCCC1=CC(O)=C(O)C=C1
128131,128142,DB00211,DB00988,25,validation,COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1,NCCC1=CC(O)=C(O)C=C1
128132,128143,DB00496,DB11614,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128137,128148,DB00252,DB11614,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128140,128151,DB00564,DB11614,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128142,128153,DB01174,DB11614,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128153,128164,DB00254,DB11614,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128159,128170,DB08816,DB11614,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128162,128173,DB00482,DB11614,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128167,128178,DB01015,DB11614,5,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128168,128179,DB00468,DB11614,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128169,128180,DB00359,DB11614,5,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128171,128182,DB00176,DB11614,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128173,128184,DB00215,DB11614,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128182,128193,DB01241,DB11614,5,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128183,128194,DB01095,DB11614,5,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128189,128200,DB00834,DB11614,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128191,128202,DB00203,DB11614,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128195,128206,DB00220,DB11614,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128197,128208,DB00648,DB11614,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128198,128209,DB01012,DB11614,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128201,128212,DB09074,DB11614,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128211,128222,DB04855,DB11614,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128217,128228,DB01264,DB11614,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128223,128234,DB00976,DB11614,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128224,128235,DB06603,DB11614,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128227,128238,DB06636,DB11614,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128229,128240,DB01156,DB11614,5,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128230,128241,DB00268,DB11614,5,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128234,128245,DB00283,DB11614,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128235,128246,DB06697,DB11614,5,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128236,128247,DB09039,DB11614,5,validation,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128239,128250,DB00622,DB11614,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128240,128251,DB00273,DB11614,5,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128245,128256,DB08873,DB11614,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128255,128266,DB00169,DB11614,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128266,128277,DB09118,DB11614,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128269,128280,DB00440,DB11614,5,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128271,128282,DB00177,DB11614,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128275,128286,DB00205,DB11614,5,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128283,128294,DB01685,DB11614,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128286,128297,DB09048,DB11614,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128287,128298,DB06717,DB11614,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1
128290,128301,DB00496,DB12161,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,[2H]C([2H])([2H])OC1=CC2=C(C=C1OC([2H])([2H])[2H])[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2
128297,128308,DB00564,DB12161,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[2H]C([2H])([2H])OC1=CC2=C(C=C1OC([2H])([2H])[2H])[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2
128302,128313,DB01201,DB12161,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,[2H]C([2H])([2H])OC1=CC2=C(C=C1OC([2H])([2H])[2H])[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2
128320,128331,DB00608,DB12161,5,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,[2H]C([2H])([2H])OC1=CC2=C(C=C1OC([2H])([2H])[2H])[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2
128322,128333,DB00227,DB12161,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,[2H]C([2H])([2H])OC1=CC2=C(C=C1OC([2H])([2H])[2H])[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2
128324,128335,DB01151,DB12161,5,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,[2H]C([2H])([2H])OC1=CC2=C(C=C1OC([2H])([2H])[2H])[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2
128325,128336,DB00215,DB12161,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,[2H]C([2H])([2H])OC1=CC2=C(C=C1OC([2H])([2H])[2H])[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2
128333,128344,DB00263,DB12161,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,[2H]C([2H])([2H])OC1=CC2=C(C=C1OC([2H])([2H])[2H])[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2
128334,128345,DB00264,DB12161,5,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,[2H]C([2H])([2H])OC1=CC2=C(C=C1OC([2H])([2H])[2H])[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2
128336,128347,DB00195,DB12161,5,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,[2H]C([2H])([2H])OC1=CC2=C(C=C1OC([2H])([2H])[2H])[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2
128347,128358,DB00582,DB12161,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[2H]C([2H])([2H])OC1=CC2=C(C=C1OC([2H])([2H])[2H])[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2
128352,128363,DB00243,DB12161,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,[2H]C([2H])([2H])OC1=CC2=C(C=C1OC([2H])([2H])[2H])[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2
128354,128365,DB04871,DB12161,5,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,[2H]C([2H])([2H])OC1=CC2=C(C=C1OC([2H])([2H])[2H])[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2
128358,128369,DB04855,DB12161,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,[2H]C([2H])([2H])OC1=CC2=C(C=C1OC([2H])([2H])[2H])[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2
128361,128372,DB00951,DB12161,5,validation,NNC(=O)C1=CC=NC=C1,[2H]C([2H])([2H])OC1=CC2=C(C=C1OC([2H])([2H])[2H])[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2
128367,128378,DB00224,DB12161,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,[2H]C([2H])([2H])OC1=CC2=C(C=C1OC([2H])([2H])[2H])[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2
128370,128381,DB06603,DB12161,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,[2H]C([2H])([2H])OC1=CC2=C(C=C1OC([2H])([2H])[2H])[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2
128374,128385,DB01156,DB12161,5,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,[2H]C([2H])([2H])OC1=CC2=C(C=C1OC([2H])([2H])[2H])[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2
128376,128387,DB00199,DB12161,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,[2H]C([2H])([2H])OC1=CC2=C(C=C1OC([2H])([2H])[2H])[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2
128377,128388,DB09291,DB12161,5,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[2H]C([2H])([2H])OC1=CC2=C(C=C1OC([2H])([2H])[2H])[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2
128383,128394,DB00622,DB12161,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,[2H]C([2H])([2H])OC1=CC2=C(C=C1OC([2H])([2H])[2H])[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2
128385,128396,DB05812,DB12161,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,[2H]C([2H])([2H])OC1=CC2=C(C=C1OC([2H])([2H])[2H])[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2
128387,128398,DB01232,DB12161,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,[2H]C([2H])([2H])OC1=CC2=C(C=C1OC([2H])([2H])[2H])[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2
128389,128400,DB08933,DB12161,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,[2H]C([2H])([2H])OC1=CC2=C(C=C1OC([2H])([2H])[2H])[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2
128395,128406,DB00169,DB12161,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,[2H]C([2H])([2H])OC1=CC2=C(C=C1OC([2H])([2H])[2H])[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2
128406,128417,DB09118,DB12161,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,[2H]C([2H])([2H])OC1=CC2=C(C=C1OC([2H])([2H])[2H])[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2
128418,128429,DB02703,DB12161,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,[2H]C([2H])([2H])OC1=CC2=C(C=C1OC([2H])([2H])[2H])[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2
128425,128436,DB00908,DB01429,5,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C1=CC=CC=C1
128427,128438,DB00238,DB01429,5,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C1=CC=CC=C1
128431,128442,DB09167,DB01429,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C1=CC=CC=C1
128433,128444,DB00208,DB01429,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C1=CC=CC=C1
128436,128447,DB00472,DB01429,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C1=CC=CC=C1
128441,128452,DB00215,DB01429,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C1=CC=CC=C1
128446,128457,DB01104,DB01429,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C1=CC=CC=C1
128447,128458,DB00264,DB01429,5,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C1=CC=CC=C1
128448,128459,DB00285,DB01429,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C1=CC=CC=C1
128452,128463,DB12332,DB01429,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C1=CC=CC=C1
128455,128466,DB01026,DB01429,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C1=CC=CC=C1
128457,128468,DB00502,DB01429,5,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C1=CC=CC=C1
128461,128472,DB00951,DB01429,5,validation,NNC(=O)C1=CC=NC=C1,CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C1=CC=CC=C1
128477,128488,DB00363,DB01429,5,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C1=CC=CC=C1
128483,128494,DB09238,DB01429,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C1=CC=CC=C1
128486,128497,DB00857,DB01429,5,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C1=CC=CC=C1
128487,128498,DB00679,DB01429,5,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C1=CC=CC=C1
128488,128499,DB00907,DB01429,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C1=CC=CC=C1
128492,128503,DB01171,DB00297,5,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128494,128505,DB00752,DB00297,5,validation,NC1CC1C1=CC=CC=C1,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128496,128507,DB00252,DB00297,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128498,128509,DB01320,DB00297,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128501,128512,DB01174,DB00297,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128507,128518,DB00418,DB00297,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128509,128520,DB00474,DB00297,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128515,128526,DB01118,DB00297,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128517,128528,DB00254,DB00297,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128521,128532,DB00661,DB00297,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128523,128534,DB00446,DB00297,5,validation,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128524,128535,DB00208,DB00297,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128532,128543,DB00227,DB00297,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128534,128545,DB01151,DB00297,5,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128537,128548,DB00458,DB00297,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128538,128549,DB00715,DB00297,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128539,128550,DB01149,DB00297,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128545,128556,DB00263,DB00297,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128546,128557,DB00230,DB00297,13,validation,CC(C)C[C@H](CN)CC(O)=O,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128547,128558,DB01297,DB00297,9,validation,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128548,128559,DB00960,DB00297,9,validation,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128550,128561,DB00571,DB00297,9,validation,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128553,128564,DB01193,DB00297,9,validation,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128554,128565,DB00489,DB00297,9,validation,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128569,128580,DB01359,DB00297,9,validation,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128572,128583,DB00834,DB00297,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128575,128586,DB00484,DB00297,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128579,128590,DB00220,DB00297,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128583,128594,DB00582,DB00297,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128585,128596,DB09074,DB00297,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128588,128599,DB00243,DB00297,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128592,128603,DB00502,DB00297,5,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128597,128608,DB06595,DB00297,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128598,128609,DB00951,DB00297,5,validation,NNC(=O)C1=CC=NC=C1,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128602,128613,DB06708,DB00297,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128603,128614,DB00270,DB00297,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128604,128615,DB00224,DB00297,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128607,128618,DB06603,DB00297,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128610,128621,DB06636,DB00297,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128613,128624,DB00199,DB00297,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128614,128625,DB09291,DB00297,5,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128625,128636,DB05812,DB00297,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128636,128647,DB00169,DB00297,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128638,128649,DB09120,DB00297,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128643,128654,DB00207,DB00297,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128647,128658,DB06204,DB00297,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128659,128670,DB00486,DB00297,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128673,128684,DB00433,DB00297,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128674,128685,DB00206,DB00297,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128679,128690,DB00237,DB00297,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128683,128694,DB00292,DB00297,25,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128685,128696,DB00652,DB00297,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128697,128708,DB00490,DB00297,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128698,128709,DB00907,DB00297,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128713,128724,DB00497,DB00297,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128714,128725,DB00475,DB00297,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128720,128731,DB00829,DB00297,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128724,128735,DB01169,DB00297,25,validation,O=[As]O[As]=O,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128727,128738,DB09227,DB00297,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128733,128744,DB06290,DB00297,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128734,128745,DB00201,DB00297,5,validation,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128735,128746,DB00300,DB00297,5,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
128759,128770,DB09281,DB00608,8,validation,[Mg++].[Mg++].[O-][Si](=O)O[Si]([O-])([O-])O[Si]([O-])=O,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128760,128771,DB01377,DB00608,8,validation,O=[Mg],CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128767,128778,DB01320,DB00608,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128772,128783,DB00238,DB00608,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128781,128792,DB01118,DB00608,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128783,128794,DB00963,DB00608,25,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128798,128809,DB00661,DB00608,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128801,128812,DB02546,DB00608,75,validation,ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128802,128813,DB00712,DB00608,25,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128811,128822,DB00337,DB00608,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128816,128827,DB00726,DB00608,75,validation,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128819,128830,DB00540,DB00608,75,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128826,128837,DB01242,DB00608,75,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128845,128856,DB00196,DB00608,75,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128849,128860,DB00648,DB00608,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128856,128867,DB00246,DB00608,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128857,128868,DB04855,DB00608,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128867,128878,DB09065,DB00608,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128869,128880,DB06603,DB00608,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128879,128890,DB00622,DB00608,75,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128880,128891,DB08899,DB00608,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128883,128894,DB08873,DB00608,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
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128894,128905,DB00503,DB00608,5,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128895,128906,DB00857,DB00608,5,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128896,128907,DB00207,DB00608,75,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128897,128908,DB00656,DB00608,75,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128905,128916,DB00907,DB00608,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128909,128920,DB00697,DB00608,75,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128910,128921,DB09118,DB00608,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128911,128922,DB01403,DB00608,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128915,128926,DB06825,DB00608,75,validation,CC(C)C[C@H](NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128922,128933,DB00218,DB00608,75,validation,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128923,128934,DB08912,DB00608,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
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128926,128937,DB00440,DB00608,75,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128932,128943,DB01001,DB00608,75,validation,CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128938,128949,DB05039,DB00608,75,validation,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128948,128959,DB00796,DB00608,25,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128953,128964,DB09477,DB00608,25,validation,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128956,128967,DB08822,DB00608,25,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128957,128968,DB00492,DB00608,25,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128973,128984,DB06290,DB00608,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128983,128994,DB09048,DB00608,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128987,128998,DB01575,DB00608,8,validation,O.O.[Al+3].[Al+3].[O-][Si]([O-])([O-])O[Si]([O-])([O-])[O-],CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128989,129000,DB01609,DB00608,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
128996,129007,DB01045,DB00701,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
128997,129008,DB01320,DB00701,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129009,129020,DB00675,DB00701,5,validation,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129011,129022,DB01254,DB00701,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129012,129023,DB00412,DB00701,5,validation,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129016,129027,DB08816,DB00701,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129017,129028,DB00208,DB00701,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129021,129032,DB00472,DB00701,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129022,129033,DB00608,DB00701,5,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129027,129038,DB00215,DB00701,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129030,129041,DB00398,DB00701,5,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129031,129042,DB01124,DB00701,5,validation,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129039,129050,DB01132,DB00701,5,validation,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129043,129054,DB00196,DB00701,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129045,129056,DB01319,DB00701,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129048,129059,DB00648,DB00701,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129049,129060,DB01012,DB00701,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129051,129062,DB01167,DB00701,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129053,129064,DB12332,DB00701,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129055,129066,DB01026,DB00701,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129060,129071,DB05521,DB00701,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129067,129078,DB06708,DB00701,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129071,129082,DB00976,DB00701,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129077,129088,DB00268,DB00701,5,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129086,129097,DB05812,DB00701,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129087,129098,DB01129,DB00701,5,validation,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129095,129106,DB00320,DB00701,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
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129109,129120,DB01200,DB00701,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129113,129124,DB09063,DB00701,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129119,129130,DB08881,DB00701,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129121,129132,DB00544,DB00701,5,validation,FC1=CNC(=O)NC1=O,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129128,129139,DB01685,DB00701,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129129,129140,DB00589,DB00701,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129135,129146,DB06717,DB00701,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
129148,129159,DB00312,DB00943,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129155,129166,DB01601,DB00943,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129160,129171,DB01097,DB00943,5,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129164,129175,DB08816,DB00943,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129176,129187,DB00176,DB00943,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129177,129188,DB01151,DB00943,5,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129178,129189,DB00215,DB00943,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129184,129195,DB00398,DB00943,5,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129188,129199,DB01095,DB00943,5,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129189,129200,DB00619,DB00943,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129197,129208,DB00196,DB00943,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129199,129210,DB01319,DB00943,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129204,129215,DB00582,DB00943,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129208,129219,DB00257,DB00943,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129212,129223,DB01211,DB00943,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129219,129230,DB00951,DB00943,5,validation,NNC(=O)C1=CC=NC=C1,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129222,129233,DB00188,DB00943,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129223,129234,DB06708,DB00943,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129225,129236,DB00224,DB00943,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129227,129238,DB00976,DB00943,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129230,129241,DB01072,DB00943,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129231,129242,DB06636,DB00943,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129232,129243,DB06414,DB00943,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129233,129244,DB01156,DB00943,5,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129244,129255,DB05812,DB00943,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129246,129257,DB01232,DB00943,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129256,129267,DB09238,DB00943,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129257,129268,DB01075,DB00943,5,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129261,129272,DB00313,DB00943,5,validation,CCCC(CCC)C(O)=O,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129263,129274,DB00907,DB00943,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129265,129276,DB01403,DB00943,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129290,129301,DB01609,DB00943,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1
129304,129315,DB00675,DB01195,75,validation,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
129305,129316,DB00370,DB01195,75,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
129313,129324,DB02546,DB01195,75,validation,ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
129314,129325,DB00208,DB01195,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
129316,129327,DB00482,DB01195,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
129319,129330,DB00608,DB01195,75,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
129321,129332,DB00726,DB01195,75,validation,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
129323,129334,DB00543,DB01195,75,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
129325,129336,DB00468,DB01195,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
129330,129341,DB00215,DB01195,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
129334,129345,DB01137,DB01195,75,validation,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
129336,129347,DB00398,DB01195,75,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
129344,129355,DB00834,DB01195,75,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
129371,129382,DB00224,DB01195,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
129376,129387,DB01072,DB01195,75,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
129386,129397,DB00622,DB01195,75,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
129387,129398,DB05812,DB01195,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
129389,129400,DB01232,DB01195,49,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
129396,129407,DB09238,DB01195,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
129413,129424,DB01356,DB01195,75,validation,[Li+],FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
129423,129434,DB06825,DB01195,75,validation,CC(C)C[C@H](NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
129427,129438,DB01259,DB01195,75,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
129428,129439,DB00691,DB01195,75,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
129437,129448,DB00440,DB01195,75,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
129439,129450,DB00871,DB01195,75,validation,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
129441,129452,DB09083,DB01195,75,validation,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
129448,129459,DB08868,DB01195,75,validation,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
129452,129463,DB00757,DB01195,75,validation,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
129453,129464,DB01087,DB01195,75,validation,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
129455,129466,DB00889,DB01195,75,validation,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
129464,129475,DB04398,DB01195,9,validation,CC(O)C(O)=O,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
129477,129488,DB01201,DB00567,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
129479,129490,DB00559,DB00567,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
129481,129492,DB01601,DB00567,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
129485,129496,DB01254,DB00567,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
129486,129497,DB09167,DB00567,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
129491,129502,DB00482,DB00567,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
129497,129508,DB00227,DB00567,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
129499,129510,DB01151,DB00567,5,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
129504,129515,DB01149,DB00567,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
129505,129516,DB00501,DB00567,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
129508,129519,DB00263,DB00567,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
129512,129523,DB00834,DB00567,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
129515,129526,DB00196,DB00567,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
129521,129532,DB01012,DB00567,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
129526,129537,DB00257,DB00567,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
129532,129543,DB00246,DB00567,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
129534,129545,DB05521,DB00567,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
129536,129547,DB00951,DB00567,5,validation,NNC(=O)C1=CC=NC=C1,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
129537,129548,DB00289,DB00567,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
129551,129562,DB00199,DB00567,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
129553,129564,DB00091,DB00567,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
129556,129567,DB09039,DB00567,5,validation,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
129564,129575,DB08933,DB00567,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
129571,129582,DB09238,DB00567,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
129575,129586,DB00679,DB00567,5,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
129577,129588,DB09118,DB00567,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
129580,129591,DB09063,DB00567,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
129585,129596,DB08820,DB00567,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
129589,129600,DB09330,DB00567,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
129593,129604,DB00752,DB01191,5,validation,NC1CC1C1=CC=CC=C1,CCN[C@@H](C)CC1=CC=CC(=C1)C(F)(F)F
129595,129606,DB01601,DB01191,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CCN[C@@H](C)CC1=CC=CC(=C1)C(F)(F)F
129599,129610,DB00932,DB01191,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,CCN[C@@H](C)CC1=CC=CC(=C1)C(F)(F)F
129611,129622,DB00458,DB01191,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CCN[C@@H](C)CC1=CC=CC(=C1)C(F)(F)F
129619,129630,DB12332,DB01191,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CCN[C@@H](C)CC1=CC=CC(=C1)C(F)(F)F
129626,129637,DB04855,DB01191,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CCN[C@@H](C)CC1=CC=CC(=C1)C(F)(F)F
129630,129641,DB01264,DB01191,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CCN[C@@H](C)CC1=CC=CC(=C1)C(F)(F)F
129632,129643,DB06708,DB01191,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,CCN[C@@H](C)CC1=CC=CC(=C1)C(F)(F)F
129635,129646,DB06603,DB01191,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,CCN[C@@H](C)CC1=CC=CC(=C1)C(F)(F)F
129637,129648,DB00268,DB01191,5,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,CCN[C@@H](C)CC1=CC=CC(=C1)C(F)(F)F
129638,129649,DB09291,DB01191,5,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CCN[C@@H](C)CC1=CC=CC(=C1)C(F)(F)F
129643,129654,DB00622,DB01191,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CCN[C@@H](C)CC1=CC=CC(=C1)C(F)(F)F
129647,129658,DB00477,DB01191,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CCN[C@@H](C)CC1=CC=CC(=C1)C(F)(F)F
129660,129671,DB09118,DB01191,5,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CCN[C@@H](C)CC1=CC=CC(=C1)C(F)(F)F
129661,129672,DB01403,DB01191,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,CCN[C@@H](C)CC1=CC=CC(=C1)C(F)(F)F
129663,129674,DB00379,DB01191,5,validation,CC(N)COC1=C(C)C=CC=C1C,CCN[C@@H](C)CC1=CC=CC(=C1)C(F)(F)F
129673,129684,DB00752,DB01159,5,validation,NC1CC1C1=CC=CC=C1,FC(F)(F)C(Cl)Br
129675,129686,DB01154,DB01159,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,FC(F)(F)C(Cl)Br
129678,129689,DB00794,DB01159,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,FC(F)(F)C(Cl)Br
129680,129691,DB00312,DB01159,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,FC(F)(F)C(Cl)Br
129681,129692,DB00238,DB01159,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,FC(F)(F)C(Cl)Br
129687,129698,DB00559,DB01159,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,FC(F)(F)C(Cl)Br
129691,129702,DB01601,DB01159,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,FC(F)(F)C(Cl)Br
129693,129704,DB01118,DB01159,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,FC(F)(F)C(Cl)Br
129694,129705,DB00924,DB01159,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,FC(F)(F)C(Cl)Br
129698,129709,DB09167,DB01159,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,FC(F)(F)C(Cl)Br
129703,129714,DB00208,DB01159,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,FC(F)(F)C(Cl)Br
129706,129717,DB00343,DB01159,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,FC(F)(F)C(Cl)Br
129707,129718,DB00472,DB01159,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,FC(F)(F)C(Cl)Br
129715,129726,DB01240,DB01159,25,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O,FC(F)(F)C(Cl)Br
129719,129730,DB00458,DB01159,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,FC(F)(F)C(Cl)Br
129734,129745,DB00264,DB01159,5,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,FC(F)(F)C(Cl)Br
129736,129747,DB00195,DB01159,5,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,FC(F)(F)C(Cl)Br
129749,129760,DB01167,DB01159,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,FC(F)(F)C(Cl)Br
129750,129761,DB09074,DB01159,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,FC(F)(F)C(Cl)Br
129755,129766,DB01026,DB01159,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,FC(F)(F)C(Cl)Br
129756,129767,DB04871,DB01159,5,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,FC(F)(F)C(Cl)Br
129759,129770,DB00246,DB01159,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,FC(F)(F)C(Cl)Br
129760,129771,DB04855,DB01159,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,FC(F)(F)C(Cl)Br
129761,129772,DB05521,DB01159,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,FC(F)(F)C(Cl)Br
129762,129773,DB06595,DB01159,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,FC(F)(F)C(Cl)Br
129763,129774,DB00951,DB01159,5,validation,NNC(=O)C1=CC=NC=C1,FC(F)(F)C(Cl)Br
129765,129776,DB01264,DB01159,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,FC(F)(F)C(Cl)Br
129766,129777,DB00188,DB01159,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,FC(F)(F)C(Cl)Br
129767,129778,DB06708,DB01159,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,FC(F)(F)C(Cl)Br
129768,129779,DB00270,DB01159,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,FC(F)(F)C(Cl)Br
129770,129781,DB09065,DB01159,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,FC(F)(F)C(Cl)Br
129772,129783,DB06603,DB01159,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,FC(F)(F)C(Cl)Br
129781,129792,DB00283,DB01159,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,FC(F)(F)C(Cl)Br
129787,129798,DB05812,DB01159,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,FC(F)(F)C(Cl)Br
129790,129801,DB00363,DB01159,5,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,FC(F)(F)C(Cl)Br
129796,129807,DB08893,DB01159,5,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,FC(F)(F)C(Cl)Br
129797,129808,DB00338,DB01159,5,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,FC(F)(F)C(Cl)Br
129803,129814,DB00857,DB01159,5,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,FC(F)(F)C(Cl)Br
129806,129817,DB00366,DB01159,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,FC(F)(F)C(Cl)Br
129808,129819,DB08883,DB01159,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,FC(F)(F)C(Cl)Br
129816,129827,DB01595,DB01159,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,FC(F)(F)C(Cl)Br
129819,129830,DB09072,DB01159,53,validation,[Na+].OCCCC([O-])=O,FC(F)(F)C(Cl)Br
129822,129833,DB00508,DB01159,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,FC(F)(F)C(Cl)Br
129831,129842,DB00961,DB01159,25,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,FC(F)(F)C(Cl)Br
129841,129852,DB00371,DB01159,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,FC(F)(F)C(Cl)Br
129842,129853,DB00850,DB01159,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,FC(F)(F)C(Cl)Br
129844,129855,DB00206,DB01159,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,FC(F)(F)C(Cl)Br
129846,129857,DB00897,DB01159,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,FC(F)(F)C(Cl)Br
129852,129863,DB00750,DB01159,25,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,FC(F)(F)C(Cl)Br
129854,129865,DB01267,DB01159,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,FC(F)(F)C(Cl)Br
129858,129869,DB00875,DB01159,25,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,FC(F)(F)C(Cl)Br
129859,129870,DB01065,DB01159,25,validation,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1,FC(F)(F)C(Cl)Br
129870,129881,DB00490,DB01159,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,FC(F)(F)C(Cl)Br
129873,129884,DB00996,DB01159,25,validation,NCC1(CC(O)=O)CCCCC1,FC(F)(F)C(Cl)Br
129877,129888,DB00297,DB01159,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,FC(F)(F)C(Cl)Br
129880,129891,DB00813,DB01159,25,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,FC(F)(F)C(Cl)Br
129886,129897,DB01589,DB01159,9,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,FC(F)(F)C(Cl)Br
129887,129898,DB00281,DB01159,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,FC(F)(F)C(Cl)Br
129891,129902,DB01002,DB01159,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,FC(F)(F)C(Cl)Br
129892,129903,DB00633,DB01159,25,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,FC(F)(F)C(Cl)Br
129894,129905,DB00497,DB01159,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,FC(F)(F)C(Cl)Br
129900,129911,DB00854,DB01159,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,FC(F)(F)C(Cl)Br
129905,129916,DB08912,DB01159,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,FC(F)(F)C(Cl)Br
129906,129917,DB01169,DB01159,25,validation,O=[As]O[As]=O,FC(F)(F)C(Cl)Br
129908,129919,DB00714,DB01159,25,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,FC(F)(F)C(Cl)Br
129913,129924,DB09235,DB01159,25,validation,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1,FC(F)(F)C(Cl)Br
129925,129936,DB00544,DB01159,5,validation,FC1=CNC(=O)NC1=O,FC(F)(F)C(Cl)Br
129926,129937,DB01101,DB01159,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,FC(F)(F)C(Cl)Br
129931,129942,DB05219,DB01159,5,validation,OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2,FC(F)(F)C(Cl)Br
129933,129944,DB00549,DB01159,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,FC(F)(F)C(Cl)Br
129937,129948,DB08820,DB01159,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,FC(F)(F)C(Cl)Br
129945,129956,DB00496,DB00281,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
129946,129957,DB00908,DB00281,5,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
129954,129965,DB01174,DB00281,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
129955,129966,DB00312,DB00281,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
129958,129969,DB00673,DB00281,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
129965,129976,DB00705,DB00281,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
129966,129977,DB00598,DB00281,9,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
129977,129988,DB00208,DB00281,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
129978,129989,DB08880,DB00281,8,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
129987,129998,DB00176,DB00281,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
129991,130002,DB00501,DB00281,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
129993,130004,DB01124,DB00281,5,validation,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
129995,130006,DB00193,DB00281,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130005,130016,DB00571,DB00281,9,validation,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130009,130020,DB00489,DB00281,9,validation,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130025,130036,DB00195,DB00281,9,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130031,130042,DB00196,DB00281,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130038,130049,DB01167,DB00281,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130039,130050,DB09074,DB00281,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130040,130051,DB00257,DB00281,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130041,130052,DB01026,DB00281,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130045,130056,DB06595,DB00281,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130047,130058,DB00289,DB00281,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130052,130063,DB00224,DB00281,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130057,130068,DB01072,DB00281,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130062,130073,DB09291,DB00281,5,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130064,130075,DB00283,DB00281,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130065,130076,DB06697,DB00281,5,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130067,130078,DB00349,DB00281,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130081,130092,DB00503,DB00281,5,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130082,130093,DB09198,DB00281,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130091,130102,DB00557,DB00281,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130095,130106,DB01595,DB00281,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130096,130107,DB00653,DB00281,53,validation,[Mg++].[O-]S([O-])(=O)=O,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130098,130109,DB09072,DB00281,53,validation,[Na+].OCCCC([O-])=O,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130101,130112,DB00404,DB00281,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130103,130114,DB00295,DB00281,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130111,130122,DB00897,DB00281,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130114,130125,DB00237,DB00281,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130118,130129,DB00899,DB00281,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130119,130130,DB00652,DB00281,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130122,130133,DB01221,DB00281,25,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130123,130134,DB01238,DB00281,25,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130125,130136,DB00628,DB00281,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130135,130146,DB00842,DB00281,25,validation,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130138,130149,DB00962,DB00281,25,validation,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130139,130150,DB00844,DB00281,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130140,130151,DB00454,DB00281,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130145,130156,DB00228,DB00281,25,validation,FC(F)OC(F)(F)C(F)Cl,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130149,130160,DB00353,DB00281,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130151,130162,DB01200,DB00281,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130160,130171,DB01029,DB00281,5,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130166,130177,DB01101,DB00281,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130168,130179,DB09073,DB00281,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130182,130193,DB00250,DB00281,25,validation,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
130191,130202,DB01171,DB09570,5,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
130198,130209,DB00564,DB09570,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
130204,130215,DB00673,DB09570,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
130209,130220,DB01118,DB09570,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
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130220,130231,DB08880,DB09570,8,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
130221,130232,DB00482,DB09570,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
130222,130233,DB00758,DB09570,5,validation,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
130228,130239,DB00359,DB09570,5,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
130242,130253,DB00285,DB09570,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
130245,130256,DB00834,DB09570,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
130253,130264,DB01012,DB09570,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
130256,130267,DB09074,DB09570,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
130261,130272,DB04871,DB09570,5,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
130262,130273,DB00502,DB09570,5,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
130263,130274,DB00246,DB09570,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
130271,130282,DB01264,DB09570,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
130275,130286,DB00224,DB09570,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
130277,130288,DB00976,DB09570,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
130286,130297,DB00283,DB09570,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
130293,130304,DB09119,DB09570,5,validation,CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
130297,130308,DB01129,DB09570,5,validation,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
130299,130310,DB01232,DB09570,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
130305,130316,DB00320,DB09570,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
130307,130318,DB00338,DB09570,5,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
130311,130322,DB01075,DB09570,5,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
130312,130323,DB00503,DB09570,5,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
130320,130331,DB01589,DB09570,9,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
130345,130356,DB00549,DB09570,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
130350,130361,DB08820,DB09570,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
130353,130364,DB06717,DB09570,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
130355,130366,DB01078,DB09570,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
130356,130367,DB00511,DB09570,16,validation,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O
130363,130374,DB00752,DB06770,5,validation,NC1CC1C1=CC=CC=C1,OCC1=CC=CC=C1
130364,130375,DB00615,DB06770,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,OCC1=CC=CC=C1
130373,130384,DB00238,DB06770,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,OCC1=CC=CC=C1
130376,130387,DB00849,DB06770,25,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,OCC1=CC=CC=C1
130380,130391,DB00474,DB06770,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,OCC1=CC=CC=C1
130388,130399,DB00924,DB06770,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,OCC1=CC=CC=C1
130397,130408,DB00208,DB06770,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,OCC1=CC=CC=C1
130409,130420,DB00176,DB06770,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,OCC1=CC=CC=C1
130410,130421,DB01151,DB06770,5,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,OCC1=CC=CC=C1
130413,130424,DB00458,DB06770,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,OCC1=CC=CC=C1
130423,130434,DB00230,DB06770,13,validation,CC(C)C[C@H](CN)CC(O)=O,OCC1=CC=CC=C1
130428,130439,DB00195,DB06770,5,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,OCC1=CC=CC=C1
130444,130455,DB00257,DB06770,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,OCC1=CC=CC=C1
130445,130456,DB00243,DB06770,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,OCC1=CC=CC=C1
130446,130457,DB00184,DB06770,5,validation,CN1CCC[C@H]1C1=CN=CC=C1,OCC1=CC=CC=C1
130452,130463,DB04855,DB06770,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,OCC1=CC=CC=C1
130464,130475,DB06603,DB06770,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,OCC1=CC=CC=C1
130465,130476,DB09054,DB06770,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,OCC1=CC=CC=C1
130466,130477,DB01072,DB06770,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,OCC1=CC=CC=C1
130468,130479,DB01156,DB06770,5,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,OCC1=CC=CC=C1
130469,130480,DB00199,DB06770,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,OCC1=CC=CC=C1
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130506,130517,DB00557,DB06770,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,OCC1=CC=CC=C1
130507,130518,DB06690,DB06770,25,validation,[O-][N+]#N,OCC1=CC=CC=C1
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130538,130549,DB00313,DB06770,25,validation,CCCC(CCC)C(O)=O,OCC1=CC=CC=C1
130539,130550,DB00327,DB06770,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,OCC1=CC=CC=C1
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130601,130612,DB00281,DB06770,5,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,OCC1=CC=CC=C1
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130629,130640,DB01029,DB06770,5,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,OCC1=CC=CC=C1
130634,130645,DB00379,DB06770,5,validation,CC(N)COC1=C(C)C=CC=C1C,OCC1=CC=CC=C1
130635,130646,DB05219,DB06770,5,validation,OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2,OCC1=CC=CC=C1
130641,130652,DB06201,DB06770,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,OCC1=CC=CC=C1
130663,130674,DB00238,DB00458,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130664,130675,DB01201,DB00458,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130665,130676,DB00673,DB00458,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130671,130682,DB09280,DB00458,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130677,130688,DB00705,DB00458,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130693,130704,DB08880,DB00458,8,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130699,130710,DB00476,DB00458,78,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130701,130712,DB01017,DB00458,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130722,130733,DB01580,DB00458,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130733,130744,DB01012,DB00458,9,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130745,130756,DB01264,DB00458,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130750,130761,DB00976,DB00458,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130751,130762,DB06603,DB00458,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130754,130765,DB06636,DB00458,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130762,130773,DB00273,DB00458,25,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130763,130774,DB09119,DB00458,5,validation,CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130772,130783,DB09238,DB00458,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130784,130795,DB08883,DB00458,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130787,130798,DB12532,DB00458,25,validation,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130789,130800,DB09017,DB00458,25,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130795,130806,DB00450,DB00458,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130796,130807,DB01595,DB00458,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130808,130819,DB01452,DB00458,25,validation,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130809,130820,DB00831,DB00458,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130817,130828,DB00807,DB00458,25,validation,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130823,130834,DB00423,DB00458,25,validation,COC1=CC=CC=C1OCC(O)COC(N)=O,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130831,130842,DB00708,DB00458,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130832,130843,DB01215,DB00458,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130833,130844,DB00237,DB00458,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130839,130850,DB09224,DB00458,25,validation,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130843,130854,DB00652,DB00458,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130850,130861,DB01567,DB00458,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130852,130863,DB01239,DB00458,25,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130854,130865,DB01198,DB00458,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130858,130869,DB00186,DB00458,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130864,130875,DB00645,DB00458,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130865,130876,DB00842,DB00458,25,validation,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130869,130880,DB00395,DB00458,25,validation,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130875,130886,DB00281,DB00458,5,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130882,130893,DB01002,DB00458,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130886,130897,DB01614,DB00458,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130891,130902,DB01081,DB00458,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130894,130905,DB00854,DB00458,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130897,130908,DB00829,DB00458,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130906,130917,DB00774,DB00458,25,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130907,130918,DB09227,DB00458,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130910,130921,DB09235,DB00458,25,validation,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130915,130926,DB00631,DB00458,25,validation,[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130916,130927,DB00584,DB00458,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130918,130929,DB01143,DB00458,25,validation,NCCCNCCSP(O)(O)=O,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130921,130932,DB01197,DB00458,9,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130926,130937,DB00542,DB00458,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130929,130940,DB04572,DB00458,5,validation,S=P(N1CC1)(N1CC1)N1CC1,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130931,130942,DB00422,DB00458,25,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130939,130950,DB00701,DB00458,9,validation,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130946,130957,DB06201,DB00458,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130947,130958,DB00150,DB00458,78,validation,N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130949,130960,DB00216,DB00458,25,validation,CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130952,130963,DB08820,DB00458,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130953,130964,DB02703,DB00458,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130960,130971,DB01609,DB00458,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
130969,130980,DB00794,DB01218,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CCCCN(CCCC)CCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F
130972,130983,DB00238,DB01218,9,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CCCCN(CCCC)CCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F
130976,130987,DB00559,DB01218,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CCCCN(CCCC)CCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F
130980,130991,DB01118,DB01218,9,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CCCCN(CCCC)CCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F
130983,130994,DB01254,DB01218,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CCCCN(CCCC)CCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F
131018,131029,DB00220,DB01218,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CCCCN(CCCC)CCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F
131028,131039,DB01026,DB01218,9,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CCCCN(CCCC)CCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F
131030,131041,DB01211,DB01218,9,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CCCCN(CCCC)CCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F
131038,131049,DB00289,DB01218,9,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CCCCN(CCCC)CCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F
131043,131054,DB00224,DB01218,9,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CCCCN(CCCC)CCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F
131045,131056,DB00976,DB01218,9,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CCCCN(CCCC)CCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F
131050,131061,DB00872,DB01218,9,validation,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1,CCCCN(CCCC)CCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F
131051,131062,DB01156,DB01218,5,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,CCCCN(CCCC)CCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F
131063,131074,DB08873,DB01218,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CCCCN(CCCC)CCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F
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131073,131084,DB00503,DB01218,5,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CCCCN(CCCC)CCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F
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131189,131200,DB00333,DB06697,5,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4
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131204,131215,DB00246,DB06697,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4
131208,131219,DB00625,DB06697,8,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4
131209,131220,DB06595,DB06697,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4
131215,131226,DB00270,DB06697,75,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4
131220,131231,DB06603,DB06697,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4
131230,131241,DB00349,DB06697,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4
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131248,131259,DB09120,DB06697,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4
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131256,131267,DB00656,DB06697,75,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4
131258,131269,DB00450,DB06697,75,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4
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131268,131279,DB00753,DB06697,75,validation,FC(F)OC(Cl)C(F)(F)F,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4
131275,131286,DB00697,DB06697,75,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4
131280,131291,DB01233,DB06697,75,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4
131283,131294,DB09080,DB06697,75,validation,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4
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131291,131302,DB00218,DB06697,75,validation,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4
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131305,131316,DB09078,DB06697,75,validation,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4
131306,131317,DB00556,DB06697,75,validation,FC(F)(F)C(F)(F)C(F)(F)F,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4
131308,131319,DB01274,DB06697,75,validation,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4
131312,131323,DB00938,DB06697,75,validation,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4
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131338,131349,DB00549,DB06697,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4
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131347,131358,DB00496,DB00699,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC
131348,131359,DB00908,DB00699,5,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC
131357,131368,DB00482,DB00699,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC
131359,131370,DB00472,DB00699,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC
131360,131371,DB00608,DB00699,5,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC
131363,131374,DB01151,DB00699,5,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC
131364,131375,DB00215,DB00699,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC
131373,131384,DB00333,DB00699,5,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC
131375,131386,DB12332,DB00699,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC
131382,131393,DB04855,DB00699,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC
131388,131399,DB00224,DB00699,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC
131396,131407,DB09039,DB00699,5,validation,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC
131399,131410,DB05812,DB00699,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC
131402,131413,DB00477,DB00699,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC
131409,131420,DB00857,DB00699,5,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC
131414,131425,DB00727,DB00699,4,validation,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC
131416,131427,DB00908,DB00336,5,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,NC(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O
131422,131433,DB09167,DB00336,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,NC(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O
131430,131441,DB00176,DB00336,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,NC(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O
131433,131444,DB01242,DB00336,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,NC(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O
131434,131445,DB00458,DB00336,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,NC(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O
131444,131455,DB00257,DB00336,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,NC(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O
131456,131467,DB00224,DB00336,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,NC(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O
131459,131470,DB01156,DB00336,5,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,NC(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O
131468,131479,DB00363,DB00336,5,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,NC(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O
131470,131481,DB00477,DB00336,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,NC(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O
131471,131482,DB00420,DB00336,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,NC(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O
131484,131495,DB00747,DB00425,53,validation,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131485,131496,DB01171,DB00425,5,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131496,131507,DB00312,DB00425,53,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131504,131515,DB00559,DB00425,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131505,131516,DB00474,DB00425,53,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131506,131517,DB09280,DB00425,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131519,131530,DB01254,DB00425,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131526,131537,DB00932,DB00425,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131532,131543,DB00482,DB00425,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131533,131544,DB00754,DB00425,53,validation,CCN1C(=O)NC(C1=O)C1=CC=CC=C1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131534,131545,DB00343,DB00425,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131538,131549,DB00608,DB00425,5,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131542,131553,DB00344,DB00425,53,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131570,131581,DB00285,DB00425,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131585,131596,DB01167,DB00425,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131589,131600,DB00243,DB00425,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131597,131608,DB05521,DB00425,8,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131599,131610,DB06595,DB00425,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131608,131619,DB00976,DB00425,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131620,131631,DB00283,DB00425,53,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131629,131640,DB06413,DB00425,5,validation,NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131632,131643,DB01232,DB00425,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131642,131653,DB09238,DB00425,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131643,131654,DB09120,DB00425,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131644,131655,DB01075,DB00425,53,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131649,131660,DB00745,DB00425,5,validation,NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131653,131664,DB00525,DB00425,9,validation,CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131659,131670,DB06820,DB00425,9,validation,ClC1=CC=C(CSC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131668,131679,DB00646,DB00425,9,validation,C[C@H]1OC(OC2CC(O)C(C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)\C=C\C=C\CC\C=C\C=C\C=C\C=C\2)C(O)=O)[C@@H](O)[C@@H](N)[C@@H]1O,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131674,131685,DB00877,DB00425,9,validation,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131681,131692,DB00239,DB00425,9,validation,ClC1=CC(Cl)=C(CO\N=C(/CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C=C1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131684,131695,DB09068,DB00425,53,validation,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131690,131701,DB01205,DB00425,39,validation,CCOC(=O)C1=C2CN(C)C(=O)C3=C(C=CC(F)=C3)N2C=N1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131694,131705,DB01028,DB00425,53,validation,COC(F)(F)C(Cl)Cl,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131701,131712,DB00734,DB00425,53,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131707,131718,DB01463,DB00425,53,validation,CCNC1C2CCC(C2)C1C1=CC=CC=C1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131709,131720,DB01068,DB00425,53,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131715,131726,DB09085,DB00425,53,validation,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131718,131729,DB00402,DB00425,53,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131727,131738,DB05246,DB00425,53,validation,CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131741,131752,DB00527,DB00425,53,validation,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131751,131762,DB01235,DB00425,53,validation,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131754,131765,DB00341,DB00425,53,validation,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131755,131766,DB00434,DB00425,53,validation,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131757,131768,DB00835,DB00425,53,validation,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131758,131769,DB00206,DB00425,53,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131759,131770,DB06594,DB00425,53,validation,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131766,131777,DB00237,DB00425,53,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131770,131781,DB00906,DB00425,53,validation,CC1=C(SC=C1)C(=CCCN1CCC[C@H](C1)C(O)=O)C1=C(C)C=CS1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131772,131783,DB01544,DB00425,53,validation,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131776,131787,DB01267,DB00425,53,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131780,131791,DB00652,DB00425,53,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131783,131794,DB00875,DB00425,53,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131786,131797,DB01100,DB00425,53,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131787,131798,DB00753,DB00425,53,validation,FC(F)OC(Cl)C(F)(F)F,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131790,131801,DB01221,DB00425,53,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131791,131802,DB01567,DB00425,53,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131792,131803,DB09342,DB00425,53,validation,CCCOC1=CC(N)=CC=C1C(=O)OCCN(CC)CC,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131793,131804,DB01018,DB00425,53,validation,NC(=N)NC(=O)CC1=C(Cl)C=CC=C1Cl,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131797,131808,DB00623,DB00425,53,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131805,131816,DB00907,DB00425,53,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131806,131817,DB00904,DB00425,53,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131813,131824,DB00298,DB00425,53,validation,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131815,131826,DB00296,DB00425,53,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131819,131830,DB00818,DB00425,53,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131821,131832,DB00813,DB00425,53,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131822,131833,DB04946,DB00425,53,validation,COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131826,131837,DB00645,DB00425,53,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131840,131851,DB00950,DB00425,53,validation,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131842,131853,DB13025,DB00425,53,validation,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131843,131854,DB00962,DB00425,53,validation,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131844,131855,DB00844,DB00425,53,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131849,131860,DB01002,DB00425,53,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131852,131863,DB00633,DB00425,53,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131854,131865,DB00497,DB00425,53,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131875,131886,DB01080,DB00425,53,validation,NC(CCC(O)=O)C=C,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131880,131891,DB09118,DB00425,53,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131884,131895,DB00177,DB00425,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131892,131903,DB00322,DB00425,5,validation,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131902,131913,DB08820,DB00425,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
131909,131920,DB00496,DB04920,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
131911,131922,DB01247,DB04920,25,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
131912,131923,DB00780,DB04920,25,validation,NNCCC1=CC=CC=C1,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
131916,131927,DB00615,DB04920,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
131922,131933,DB01174,DB04920,66,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
131930,131941,DB00474,DB04920,66,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
131933,131944,DB00599,DB04920,66,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
131945,131956,DB01118,DB04920,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
131948,131959,DB01236,DB04920,25,validation,FCOC(C(F)(F)F)C(F)(F)F,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
131954,131965,DB01088,DB04920,25,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
131956,131967,DB00343,DB04920,25,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
131961,131972,DB00176,DB04920,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
131967,131978,DB00715,DB04920,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
131972,131983,DB00960,DB04920,25,validation,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
131984,131995,DB04861,DB04920,25,validation,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
131990,132001,DB00195,DB04920,25,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
131996,132007,DB01012,DB04920,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
131999,132010,DB12332,DB04920,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132010,132021,DB00951,DB04920,5,validation,NNC(=O)C1=CC=NC=C1,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132012,132023,DB01264,DB04920,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132022,132033,DB09291,DB04920,5,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132023,132034,DB00091,DB04920,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132025,132036,DB06697,DB04920,25,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132029,132040,DB05812,DB04920,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132038,132049,DB01075,DB04920,5,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132044,132055,DB00207,DB04920,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132053,132064,DB06820,DB04920,25,validation,ClC1=CC=C(CSC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132055,132066,DB01099,DB04920,25,validation,NC1=C(F)C=NC(=O)N1,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132058,132069,DB01157,DB04920,25,validation,COC1=CC(NCC2=C(C)C3=C(C=C2)N=C(N)N=C3N)=CC(OC)=C1OC,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132059,132070,DB01422,DB04920,25,validation,OC1=C2N=CC=CC2=C(C=C1)[N+]([O-])=O,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132063,132074,DB09040,DB04920,25,validation,C[C@@H](N1CCC(=C)CC1)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132065,132076,DB00251,DB04920,25,validation,CC(C)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132076,132087,DB01041,DB04920,25,validation,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132091,132102,DB00296,DB04920,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132094,132105,DB00281,DB04920,5,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132096,132107,DB00323,DB04920,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132099,132110,DB01159,DB04920,25,validation,FC(F)(F)C(Cl)Br,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132101,132112,DB01403,DB04920,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132117,132128,DB09227,DB04920,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132120,132131,DB01115,DB04920,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132122,132133,DB09232,DB04920,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132133,132144,DB01282,DB04920,25,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132134,132145,DB01340,DB04920,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132147,132158,DB00350,DB04920,25,validation,NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132148,132159,DB01144,DB04920,25,validation,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132156,132167,DB00177,DB04920,25,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132161,132172,DB00700,DB04920,25,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132168,132179,DB00519,DB04920,25,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132170,132181,DB00413,DB04920,25,validation,CCCN[C@H]1CCC2=C(C1)SC(N)=N2,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132191,132202,DB00326,DB04920,12,validation,[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC
132198,132209,DB00496,DB01075,5,validation,NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132206,132217,DB00312,DB01075,25,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132208,132219,DB01201,DB01075,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132211,132222,DB00474,DB01075,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132213,132224,DB00705,DB01075,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132217,132228,DB08816,DB01075,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132218,132229,DB00446,DB01075,5,validation,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132226,132237,DB00359,DB01075,5,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132232,132243,DB00501,DB01075,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132233,132244,DB00398,DB01075,5,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132235,132246,DB01241,DB01075,5,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132238,132249,DB00285,DB01075,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132243,132254,DB01012,DB01075,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132246,132257,DB00243,DB01075,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132249,132260,DB06595,DB01075,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132250,132261,DB00951,DB01075,5,validation,NNC(=O)C1=CC=NC=C1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132252,132263,DB01264,DB01075,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132253,132264,DB00188,DB01075,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132259,132270,DB09291,DB01075,5,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132261,132272,DB00283,DB01075,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132271,132282,DB09238,DB01075,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132280,132291,DB00611,DB01075,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132282,132293,DB00557,DB01075,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132286,132297,DB00486,DB01075,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132294,132305,DB00897,DB01075,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132296,132307,DB00237,DB01075,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132301,132312,DB00628,DB01075,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132305,132316,DB00813,DB01075,25,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132310,132321,DB00844,DB01075,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132317,132328,DB00440,DB01075,5,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132321,132332,DB00177,DB01075,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132324,132335,DB08881,DB01075,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132334,132345,DB01255,DB01075,39,validation,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132335,132346,DB00379,DB01075,5,validation,CC(N)COC1=C(C)C=CC=C1C,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132337,132348,DB06290,DB01075,5,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132339,132350,DB01685,DB01075,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132341,132352,DB00300,DB01075,5,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132344,132355,DB04839,DB01075,8,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
132353,132364,DB01171,DB00215,9,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132354,132365,DB00614,DB00215,78,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132356,132367,DB00752,DB00215,9,validation,NC1CC1C1=CC=CC=C1,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132357,132368,DB00915,DB00215,75,validation,NC12CC3CC(CC(C3)C1)C2,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132358,132369,DB09245,DB00215,78,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132361,132372,DB00615,DB00215,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132373,132384,DB00418,DB00215,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132374,132385,DB00559,DB00215,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132384,132395,DB00924,DB00215,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132387,132398,DB00374,DB00215,75,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132388,132399,DB01254,DB00215,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132389,132400,DB09167,DB00215,25,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132399,132410,DB01059,DB00215,75,validation,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132409,132420,DB00227,DB00215,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132418,132429,DB01137,DB00215,75,validation,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132419,132430,DB00501,DB00215,9,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132430,132441,DB00834,DB00215,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132431,132442,DB01263,DB00215,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132439,132450,DB08865,DB00215,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132440,132451,DB00648,DB00215,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132445,132456,DB12332,DB00215,9,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132449,132460,DB00246,DB00215,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132450,132461,DB00213,DB00215,9,validation,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132451,132462,DB04855,DB00215,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132453,132464,DB00625,DB00215,9,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132454,132465,DB06595,DB00215,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132459,132470,DB06708,DB00215,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132473,132484,DB00091,DB00215,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132475,132486,DB00349,DB00215,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132478,132489,DB00273,DB00215,9,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132493,132504,DB00503,DB00215,75,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132500,132511,DB09068,DB00215,25,validation,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132503,132514,DB01440,DB00215,25,validation,OCCCC([O-])=O,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132512,132523,DB00737,DB00215,25,validation,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132525,132536,DB00402,DB00215,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132527,132538,DB01219,DB00215,25,validation,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132528,132539,DB06153,DB00215,25,validation,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132535,132546,DB00593,DB00215,25,validation,CCC1(C)CC(=O)NC1=O,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132548,132559,DB01215,DB00215,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132552,132563,DB00906,DB00215,25,validation,CC1=C(SC=C1)C(=CCCN1CCC[C@H](C1)C(O)=O)C1=C(C)C=CS1,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132556,132567,DB00899,DB00215,78,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132564,132575,DB00628,DB00215,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132573,132584,DB00189,DB00215,25,validation,[H]C(Cl)=CC(O)(CC)C#C,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132580,132591,DB04908,DB00215,25,validation,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132581,132592,DB13872,DB00215,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132588,132599,DB01588,DB00215,25,validation,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132593,132604,DB00555,DB00215,25,validation,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132597,132608,DB00647,DB00215,78,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132607,132618,DB00854,DB00215,78,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132610,132621,DB00690,DB00215,25,validation,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132615,132626,DB01403,DB00215,75,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132623,132634,DB01259,DB00215,75,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132626,132637,DB08871,DB00215,75,validation,[H][C@@]12O[C@@]3([H])CCC4CC(=O)C[C@H]5[C@H](C[C@H]6O[C@H](C[C@@H](C)C6=C)CC[C@@H]6O[C@H](CC6=C)CC[C@@]67C[C@@H](O[C@H]1[C@@H](O6)[C@@]3([H])O4)[C@@H]2O7)O[C@H](C[C@H](O)CN)[C@@H]5OC,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132640,132651,DB00714,DB00215,75,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132641,132652,DB09078,DB00215,75,validation,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132644,132655,DB01274,DB00215,75,validation,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132649,132660,DB00938,DB00215,75,validation,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132654,132665,DB09063,DB00215,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132667,132678,DB08820,DB00215,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132676,132687,DB01609,DB00215,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
132686,132697,DB00794,DB00316,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CC(=O)NC1=CC=C(O)C=C1
132688,132699,DB00312,DB00316,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CC(=O)NC1=CC=C(O)C=C1
132694,132705,DB00418,DB00316,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CC(=O)NC1=CC=C(O)C=C1
132695,132706,DB00559,DB00316,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CC(=O)NC1=CC=C(O)C=C1
132697,132708,DB09280,DB00316,9,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CC(=O)NC1=CC=C(O)C=C1
132704,132715,DB00254,DB00316,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CC(=O)NC1=CC=C(O)C=C1
132706,132717,DB01097,DB00316,5,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC(=O)NC1=CC=C(O)C=C1
132707,132718,DB09167,DB00316,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CC(=O)NC1=CC=C(O)C=C1
132712,132723,DB08880,DB00316,8,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC(=O)NC1=CC=C(O)C=C1
132716,132727,DB00472,DB00316,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CC(=O)NC1=CC=C(O)C=C1
132725,132736,DB01242,DB00316,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,CC(=O)NC1=CC=C(O)C=C1
132738,132749,DB00195,DB00316,5,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,CC(=O)NC1=CC=C(O)C=C1
132741,132752,DB00203,DB00316,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CC(=O)NC1=CC=C(O)C=C1
132747,132758,DB00648,DB00316,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CC(=O)NC1=CC=C(O)C=C1
132750,132761,DB01167,DB00316,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CC(=O)NC1=CC=C(O)C=C1
132758,132769,DB00502,DB00316,5,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CC(=O)NC1=CC=C(O)C=C1
132763,132774,DB06595,DB00316,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CC(=O)NC1=CC=C(O)C=C1
132764,132775,DB00951,DB00316,25,validation,NNC(=O)C1=CC=NC=C1,CC(=O)NC1=CC=C(O)C=C1
132768,132779,DB06708,DB00316,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,CC(=O)NC1=CC=C(O)C=C1
132772,132783,DB00976,DB00316,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CC(=O)NC1=CC=C(O)C=C1
132777,132788,DB06414,DB00316,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,CC(=O)NC1=CC=C(O)C=C1
132780,132791,DB00199,DB00316,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,CC(=O)NC1=CC=C(O)C=C1
132781,132792,DB09291,DB00316,5,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC(=O)NC1=CC=C(O)C=C1
132787,132798,DB00622,DB00316,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CC(=O)NC1=CC=C(O)C=C1
132789,132800,DB05812,DB00316,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CC(=O)NC1=CC=C(O)C=C1
132792,132803,DB01232,DB00316,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CC(=O)NC1=CC=C(O)C=C1
132799,132810,DB08893,DB00316,5,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,CC(=O)NC1=CC=C(O)C=C1
132803,132814,DB09120,DB00316,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,CC(=O)NC1=CC=C(O)C=C1
132807,132818,DB09198,DB00316,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CC(=O)NC1=CC=C(O)C=C1
132813,132824,DB00898,DB00316,19,validation,CCO,CC(=O)NC1=CC=C(O)C=C1
132816,132827,DB01403,DB00316,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,CC(=O)NC1=CC=C(O)C=C1
132837,132848,DB00322,DB00316,5,validation,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O,CC(=O)NC1=CC=C(O)C=C1
132839,132850,DB00379,DB00316,5,validation,CC(N)COC1=C(C)C=CC=C1C,CC(=O)NC1=CC=C(O)C=C1
132847,132858,DB00589,DB00316,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC,CC(=O)NC1=CC=C(O)C=C1
132853,132864,DB09048,DB00316,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CC(=O)NC1=CC=C(O)C=C1
132857,132868,DB01609,DB00316,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CC(=O)NC1=CC=C(O)C=C1
132862,132873,DB09280,DB12070,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,COC1=CC=CC(=C1)N1CCN(CC1)C1=NC2=C(C=CC=C2F)[C@H](CC(O)=O)N1C1=CC(=CC=C1OC)C(F)(F)F
132870,132881,DB00482,DB12070,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,COC1=CC=CC(=C1)N1CCN(CC1)C1=NC2=C(C=CC=C2F)[C@H](CC(O)=O)N1C1=CC(=CC=C1OC)C(F)(F)F
132884,132895,DB00285,DB12070,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,COC1=CC=CC(=C1)N1CCN(CC1)C1=NC2=C(C=CC=C2F)[C@H](CC(O)=O)N1C1=CC(=CC=C1OC)C(F)(F)F
132885,132896,DB00195,DB12070,5,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,COC1=CC=CC(=C1)N1CCN(CC1)C1=NC2=C(C=CC=C2F)[C@H](CC(O)=O)N1C1=CC(=CC=C1OC)C(F)(F)F
132887,132898,DB01012,DB12070,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,COC1=CC=CC(=C1)N1CCN(CC1)C1=NC2=C(C=CC=C2F)[C@H](CC(O)=O)N1C1=CC(=CC=C1OC)C(F)(F)F
132895,132906,DB06595,DB12070,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,COC1=CC=CC(=C1)N1CCN(CC1)C1=NC2=C(C=CC=C2F)[C@H](CC(O)=O)N1C1=CC(=CC=C1OC)C(F)(F)F
132900,132911,DB00224,DB12070,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,COC1=CC=CC(=C1)N1CCN(CC1)C1=NC2=C(C=CC=C2F)[C@H](CC(O)=O)N1C1=CC(=CC=C1OC)C(F)(F)F
132901,132912,DB09065,DB12070,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,COC1=CC=CC(=C1)N1CCN(CC1)C1=NC2=C(C=CC=C2F)[C@H](CC(O)=O)N1C1=CC(=CC=C1OC)C(F)(F)F
132906,132917,DB00283,DB12070,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,COC1=CC=CC(=C1)N1CCN(CC1)C1=NC2=C(C=CC=C2F)[C@H](CC(O)=O)N1C1=CC(=CC=C1OC)C(F)(F)F
132910,132921,DB00622,DB12070,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,COC1=CC=CC(=C1)N1CCN(CC1)C1=NC2=C(C=CC=C2F)[C@H](CC(O)=O)N1C1=CC(=CC=C1OC)C(F)(F)F
132916,132927,DB08893,DB12070,5,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,COC1=CC=CC(=C1)N1CCN(CC1)C1=NC2=C(C=CC=C2F)[C@H](CC(O)=O)N1C1=CC(=CC=C1OC)C(F)(F)F
132917,132928,DB00169,DB12070,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,COC1=CC=CC(=C1)N1CCN(CC1)C1=NC2=C(C=CC=C2F)[C@H](CC(O)=O)N1C1=CC(=CC=C1OC)C(F)(F)F
132921,132932,DB00857,DB12070,5,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,COC1=CC=CC(=C1)N1CCN(CC1)C1=NC2=C(C=CC=C2F)[C@H](CC(O)=O)N1C1=CC(=CC=C1OC)C(F)(F)F
132922,132933,DB00679,DB12070,5,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,COC1=CC=CC(=C1)N1CCN(CC1)C1=NC2=C(C=CC=C2F)[C@H](CC(O)=O)N1C1=CC(=CC=C1OC)C(F)(F)F
132932,132943,DB00615,DB00396,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
132938,132949,DB01174,DB00396,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
132939,132950,DB00312,DB00396,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
132942,132953,DB00673,DB00396,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
132947,132958,DB01601,DB00396,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
132954,132965,DB09167,DB00396,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
132961,132972,DB08880,DB00396,8,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
132971,132982,DB00227,DB00396,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
132977,132988,DB00715,DB00396,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
132988,132999,DB01110,DB00396,2,validation,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
132992,133003,DB00834,DB00396,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
132993,133004,DB01263,DB00396,2,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
132995,133006,DB00196,DB00396,2,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
132996,133007,DB00333,DB00396,5,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
133004,133015,DB09074,DB00396,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
133005,133016,DB12332,DB00396,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
133008,133019,DB01026,DB00396,2,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
133010,133021,DB01211,DB00396,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
133015,133026,DB05521,DB00396,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
133023,133034,DB00270,DB00396,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
133026,133037,DB00976,DB00396,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
133034,133045,DB00199,DB00396,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
133037,133048,DB00283,DB00396,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
133041,133052,DB00736,DB00396,5,validation,COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
133054,133065,DB00477,DB00396,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
133062,133073,DB01075,DB00396,5,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
133064,133075,DB09198,DB00396,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
133068,133079,DB01188,DB00396,2,validation,CC1=CC(=O)N(O)C(=C1)C1CCCCC1,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
133087,133098,DB01007,DB00396,2,validation,ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
133094,133105,DB08958,DB00396,2,validation,CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
133096,133107,DB01127,DB00396,2,validation,ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
133098,133109,DB00239,DB00396,2,validation,ClC1=CC(Cl)=C(CO\N=C(/CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C=C1,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
133099,133110,DB00313,DB00396,5,validation,CCCC(CCC)C(O)=O,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
133104,133115,DB01403,DB00396,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
133106,133117,DB00353,DB00396,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
133108,133119,DB01200,DB00396,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
133109,133120,DB01253,DB00396,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
133130,133141,DB00201,DB00396,5,validation,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
133137,133148,DB02703,DB00396,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
133138,133149,DB09048,DB00396,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
133147,133158,DB00752,DB00751,5,validation,NC1CC1C1=CC=CC=C1,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21
133148,133159,DB00615,DB00751,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21
133151,133162,DB01320,DB00751,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21
133155,133166,DB00312,DB00751,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21
133160,133171,DB09280,DB00751,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21
133164,133175,DB00706,DB00751,41,validation,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21
133165,133176,DB01162,DB00751,41,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21
133167,133178,DB00457,DB00751,41,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21
133170,133181,DB01136,DB00751,41,validation,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21
133178,133189,DB00806,DB00751,47,validation,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21
133180,133191,DB00932,DB00751,47,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21
133200,133211,DB01149,DB00751,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21
133214,133225,DB00196,DB00751,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21
133228,133239,DB04855,DB00751,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21
133232,133243,DB00289,DB00751,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21
133233,133244,DB01264,DB00751,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21
133235,133246,DB06708,DB00751,5,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21
133238,133249,DB00976,DB00751,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21
133248,133259,DB06697,DB00751,5,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21
133250,133261,DB00349,DB00751,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21
133256,133267,DB08933,DB00751,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21
133257,133268,DB00477,DB00751,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21
133269,133280,DB01403,DB00751,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21
133270,133281,DB00696,DB00751,61,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21
133275,133286,DB08912,DB00751,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21
133282,133293,DB04572,DB00751,5,validation,S=P(N1CC1)(N1CC1)N1CC1,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21
133288,133299,DB09352,DB00751,39,validation,CC(N)CC1=CC=C(O)C=C1,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21
133295,133306,DB06717,DB00751,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21
133299,133310,DB01171,DB05109,5,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133300,133311,DB00908,DB05109,5,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133314,133325,DB00559,DB05109,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133320,133331,DB00254,DB05109,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133321,133332,DB01254,DB05109,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133324,133335,DB00661,DB05109,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133338,133349,DB00468,DB05109,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133340,133351,DB00227,DB05109,70,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133341,133352,DB00176,DB05109,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133345,133356,DB01242,DB05109,5,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133349,133360,DB00501,DB05109,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133356,133367,DB00263,DB05109,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133357,133368,DB09270,DB05109,70,validation,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133359,133370,DB00285,DB05109,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133367,133378,DB00220,DB05109,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133368,133379,DB08865,DB05109,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133369,133380,DB00648,DB05109,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133385,133396,DB05521,DB05109,9,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133387,133398,DB06595,DB05109,9,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133396,133407,DB00976,DB05109,9,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133397,133408,DB06603,DB05109,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133400,133411,DB06636,DB05109,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133401,133412,DB06414,DB05109,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133404,133415,DB00199,DB05109,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133417,133428,DB05812,DB05109,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133425,133436,DB08893,DB05109,5,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133426,133437,DB00338,DB05109,5,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133428,133439,DB09238,DB05109,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133437,133448,DB00679,DB05109,5,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133446,133457,DB00390,DB05109,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133447,133458,DB01229,DB05109,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133451,133462,DB08881,DB05109,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133462,133473,DB00549,DB05109,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133474,133485,DB01609,DB05109,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31
133477,133488,DB01247,DB05271,25,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133478,133489,DB00747,DB05271,77,validation,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133480,133491,DB01367,DB05271,25,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133482,133493,DB00752,DB05271,77,validation,NC1CC1C1=CC=CC=C1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133487,133498,DB01045,DB05271,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133490,133501,DB00794,DB05271,77,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133494,133505,DB01201,DB05271,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133508,133519,DB01118,DB05271,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133513,133524,DB01254,DB05271,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133522,133533,DB01088,DB05271,25,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133525,133536,DB00343,DB05271,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133538,133549,DB00215,DB05271,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133546,133557,DB00193,DB05271,77,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133551,133562,DB00285,DB05271,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133555,133566,DB01263,DB05271,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133575,133586,DB00246,DB05271,77,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133579,133590,DB06595,DB05271,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133583,133594,DB00188,DB05271,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133589,133600,DB04953,DB05271,77,validation,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133606,133617,DB05812,DB05271,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133607,133618,DB08873,DB05271,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133614,133625,DB00320,DB05271,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133625,133636,DB00656,DB05271,77,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133628,133639,DB06204,DB05271,77,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133634,133645,DB12532,DB05271,77,validation,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133636,133647,DB09017,DB05271,77,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133640,133651,DB00557,DB05271,77,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133642,133653,DB06716,DB05271,77,validation,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133656,133667,DB08872,DB05271,77,validation,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133660,133671,DB00334,DB05271,77,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133663,133674,DB01219,DB05271,77,validation,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133665,133676,DB01452,DB05271,77,validation,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133670,133681,DB05246,DB05271,77,validation,CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133677,133688,DB00961,DB05271,77,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133680,133691,DB00593,DB05271,77,validation,CCC1(C)CC(=O)NC1=O,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133681,133692,DB00807,DB05271,77,validation,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133683,133694,DB00802,DB05271,77,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133690,133701,DB00423,DB05271,77,validation,COC1=CC=CC=C1OCC(O)COC(N)=O,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133693,133704,DB04841,DB05271,77,validation,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133700,133711,DB00835,DB05271,77,validation,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133705,133716,DB04842,DB05271,77,validation,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133706,133717,DB13323,DB05271,77,validation,ClC=C(Cl)Cl,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133714,133725,DB01161,DB05271,77,validation,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133717,133728,DB00750,DB05271,77,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133720,133731,DB00292,DB05271,77,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133721,133732,DB06738,DB05271,77,validation,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133723,133734,DB00652,DB05271,77,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133728,133739,DB01106,DB05271,77,validation,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133738,133749,DB01238,DB05271,77,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133742,133753,DB01192,DB05271,77,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133743,133754,DB01624,DB05271,77,validation,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133757,133768,DB00297,DB05271,77,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133767,133778,DB04908,DB05271,77,validation,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133772,133783,DB00575,DB05271,77,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133781,133792,DB01588,DB05271,77,validation,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133792,133803,DB00454,DB05271,77,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133799,133810,DB01614,DB05271,77,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133816,133827,DB09117,DB05271,77,validation,CC1OC(C)OC(C)O1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133820,133831,DB00748,DB05271,77,validation,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133839,133850,DB09235,DB05271,25,validation,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133841,133852,DB04948,DB05271,25,validation,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133842,133853,DB09242,DB05271,25,validation,COC1=NC(C)=NC(Cl)=C1NC1=NCCN1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133843,133854,DB01282,DB05271,25,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133854,133865,DB00435,DB05271,25,validation,[N]=O,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133859,133870,DB00422,DB05271,25,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133865,133876,DB08820,DB05271,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133872,133883,DB09223,DB05271,12,validation,CCN1CCN(CC1)C1=NC2=C(CCCCCC2)C(=C1)C1=CC=C(F)C=C1,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1
133879,133890,DB00252,DB00201,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CN1C=NC2=C1C(=O)N(C)C(=O)N2C
133885,133896,DB00312,DB00201,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CN1C=NC2=C1C(=O)N(C)C(=O)N2C
133891,133902,DB09280,DB00201,9,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CN1C=NC2=C1C(=O)N(C)C(=O)N2C
133898,133909,DB09167,DB00201,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CN1C=NC2=C1C(=O)N(C)C(=O)N2C
133902,133913,DB00208,DB00201,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CN1C=NC2=C1C(=O)N(C)C(=O)N2C
133913,133924,DB00215,DB00201,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CN1C=NC2=C1C(=O)N(C)C(=O)N2C
133919,133930,DB01241,DB00201,5,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,CN1C=NC2=C1C(=O)N(C)C(=O)N2C
133920,133931,DB01095,DB00201,5,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,CN1C=NC2=C1C(=O)N(C)C(=O)N2C
133923,133934,DB00264,DB00201,5,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,CN1C=NC2=C1C(=O)N(C)C(=O)N2C
133930,133941,DB01319,DB00201,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CN1C=NC2=C1C(=O)N(C)C(=O)N2C
133935,133946,DB00582,DB00201,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CN1C=NC2=C1C(=O)N(C)C(=O)N2C
133936,133947,DB01167,DB00201,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CN1C=NC2=C1C(=O)N(C)C(=O)N2C
133943,133954,DB05521,DB00201,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CN1C=NC2=C1C(=O)N(C)C(=O)N2C
133948,133959,DB01264,DB00201,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CN1C=NC2=C1C(=O)N(C)C(=O)N2C
133949,133960,DB00188,DB00201,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CN1C=NC2=C1C(=O)N(C)C(=O)N2C
133955,133966,DB06603,DB00201,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,CN1C=NC2=C1C(=O)N(C)C(=O)N2C
133961,133972,DB00199,DB00201,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,CN1C=NC2=C1C(=O)N(C)C(=O)N2C
133966,133977,DB09039,DB00201,5,validation,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1,CN1C=NC2=C1C(=O)N(C)C(=O)N2C
133967,133978,DB00349,DB00201,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,CN1C=NC2=C1C(=O)N(C)C(=O)N2C
133973,133984,DB01232,DB00201,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CN1C=NC2=C1C(=O)N(C)C(=O)N2C
133976,133987,DB00320,DB00201,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CN1C=NC2=C1C(=O)N(C)C(=O)N2C
133978,133989,DB00169,DB00201,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CN1C=NC2=C1C(=O)N(C)C(=O)N2C
133985,133996,DB00313,DB00201,5,validation,CCCC(CCC)C(O)=O,CN1C=NC2=C1C(=O)N(C)C(=O)N2C
133988,133999,DB09118,DB00201,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CN1C=NC2=C1C(=O)N(C)C(=O)N2C
133994,134005,DB01259,DB00201,5,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,CN1C=NC2=C1C(=O)N(C)C(=O)N2C
133995,134006,DB08912,DB00201,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CN1C=NC2=C1C(=O)N(C)C(=O)N2C
133996,134007,DB00440,DB00201,5,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,CN1C=NC2=C1C(=O)N(C)C(=O)N2C
134002,134013,DB00678,DB00201,5,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CN1C=NC2=C1C(=O)N(C)C(=O)N2C
134005,134016,DB00544,DB00201,5,validation,FC1=CNC(=O)NC1=O,CN1C=NC2=C1C(=O)N(C)C(=O)N2C
134018,134029,DB08820,DB00201,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CN1C=NC2=C1C(=O)N(C)C(=O)N2C
134044,134055,DB01601,DB09039,9,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134052,134063,DB01254,DB09039,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134060,134071,DB00208,DB09039,9,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134064,134075,DB00476,DB09039,9,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134068,134079,DB00726,DB09039,75,validation,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134070,134081,DB00543,DB09039,75,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134072,134083,DB00468,DB09039,9,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134073,134084,DB01142,DB09039,75,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134077,134088,DB01155,DB09039,75,validation,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134081,134092,DB00715,DB09039,9,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134086,134097,DB00398,DB09039,75,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134092,134103,DB00489,DB09039,31,validation,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134097,134108,DB00834,DB09039,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134106,134117,DB08865,DB09039,9,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134111,134122,DB09074,DB09039,9,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134116,134127,DB04871,DB09039,9,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134118,134129,DB00502,DB09039,9,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134121,134132,DB05521,DB09039,9,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134127,134138,DB06708,DB09039,9,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134133,134144,DB06603,DB09039,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134135,134146,DB01072,DB09039,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134136,134147,DB06636,DB09039,9,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134140,134151,DB00199,DB09039,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134148,134159,DB05812,DB09039,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134149,134160,DB08873,DB09039,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134155,134166,DB00420,DB09039,9,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134157,134168,DB08893,DB09039,9,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134163,134174,DB00207,DB09039,75,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134173,134184,DB00875,DB09039,31,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134178,134189,DB00818,DB09039,75,validation,CC(C)C1=CC=CC(C(C)C)=C1O,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134190,134201,DB09080,DB09039,75,validation,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134195,134206,DB00743,DB09039,75,validation,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134201,134212,DB00529,DB09039,75,validation,OC(=O)P(O)(O)=O,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134202,134213,DB00014,DB09039,75,validation,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134205,134216,DB00983,DB09039,75,validation,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134208,134219,DB06788,DB09039,75,validation,CC(O)=O.CC(O)=O.[H][C@@](CO)(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[C@]([H])(CC1=CN=CN1)N=C(O)[C@]1([H])CCC(O)=N1)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=N[C@]([H])(CC1=CN(CC2=CC=CC=C2)C=N1)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=NCC,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134223,134234,DB00537,DB09039,75,validation,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134224,134235,DB00604,DB09039,31,validation,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134227,134238,DB00308,DB09039,31,validation,CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134229,134240,DB11730,DB09039,9,validation,CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(C=N3)N3CCNCC3)N=C2N1C1CCCC1,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134230,134241,DB08881,DB09039,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134233,134244,DB08820,DB09039,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134234,134245,DB02703,DB09039,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,[H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
134241,134252,DB01037,DB08824,23,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)C1=CC=C([123I])C=C1)C(=O)OC)N2CCCF
134248,134259,DB00215,DB08824,23,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)C1=CC=C([123I])C=C1)C(=O)OC)N2CCCF
134260,134271,DB00368,DB08824,23,validation,NC[C@H](O)C1=CC(O)=C(O)C=C1,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)C1=CC=C([123I])C=C1)C(=O)OC)N2CCCF
134261,134272,DB00865,DB08824,23,validation,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)C1=CC=C([123I])C=C1)C(=O)OC)N2CCCF
134268,134279,DB00937,DB08824,23,validation,CCN(CC)C(C)C(=O)C1=CC=CC=C1,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)C1=CC=C([123I])C=C1)C(=O)OC)N2CCCF
134270,134281,DB00388,DB08824,23,validation,CNC[C@H](O)C1=CC(O)=CC=C1,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)C1=CC=C([123I])C=C1)C(=O)OC)N2CCCF
134290,134301,DB01577,DB09273,25,validation,CN[C@@H](C)CC1=CC=CC=C1,CN1C2=C(N(CC3OCCO3)C=N2)C(=O)N(C)C1=O
134291,134302,DB00852,DB09273,25,validation,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1,CN1C2=C(N(CC3OCCO3)C=N2)C(=O)N(C)C1=O
134300,134311,DB00816,DB09273,25,validation,CC(C)NCC(O)C1=CC(O)=CC(O)=C1,CN1C2=C(N(CC3OCCO3)C=N2)C(=O)N(C)C1=O
134312,134323,DB00651,DB09273,25,validation,CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O,CN1C2=C(N(CC3OCCO3)C=N2)C(=O)N(C)C1=O
134314,134325,DB01366,DB09273,25,validation,CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,CN1C2=C(N(CC3OCCO3)C=N2)C(=O)N(C)C1=O
134327,134338,DB00476,DB06152,80,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,CC(CCC1=CC=CC=C1)NC(C)C(O)C1=CC=C(O)C=C1
134329,134340,DB06700,DB06152,80,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,CC(CCC1=CC=CC=C1)NC(C)C(O)C1=CC=C(O)C=C1
134332,134343,DB00285,DB06152,80,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CC(CCC1=CC=CC=C1)NC(C)C(O)C1=CC=C(O)C=C1
134334,134345,DB00289,DB06152,61,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CC(CCC1=CC=CC=C1)NC(C)C(O)C1=CC=C(O)C=C1
134339,134350,DB00353,DB06152,61,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,CC(CCC1=CC=CC=C1)NC(C)C(O)C1=CC=C(O)C=C1
134345,134356,DB00865,DB06152,25,validation,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1,CC(CCC1=CC=CC=C1)NC(C)C(O)C1=CC=C(O)C=C1
134351,134362,DB00388,DB06152,25,validation,CNC[C@H](O)C1=CC(O)=CC=C1,CC(CCC1=CC=CC=C1)NC(C)C(O)C1=CC=C(O)C=C1
134352,134363,DB01288,DB06152,25,validation,CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1,CC(CCC1=CC=CC=C1)NC(C)C(O)C1=CC=C(O)C=C1
134358,134369,DB00867,DB06152,25,validation,C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1,CC(CCC1=CC=CC=C1)NC(C)C(O)C1=CC=C(O)C=C1
134367,134378,DB01366,DB06152,25,validation,CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,CC(CCC1=CC=CC=C1)NC(C)C(O)C1=CC=C(O)C=C1
134369,134380,DB00590,DB01364,41,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1,CN[C@@H](C)[C@H](O)C1=CC=CC=C1
134373,134384,DB06207,DB01364,41,validation,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F,CN[C@@H](C)[C@H](O)C1=CC=CC=C1
134374,134385,DB00457,DB01364,41,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,CN[C@@H](C)[C@H](O)C1=CC=CC=C1
134385,134396,DB00320,DB01364,61,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CN[C@@H](C)[C@H](O)C1=CC=CC=C1
134389,134400,DB00353,DB01364,61,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,CN[C@@H](C)[C@H](O)C1=CC=CC=C1
134394,134405,DB00368,DB01364,25,validation,NC[C@H](O)C1=CC(O)=C(O)C=C1,CN[C@@H](C)[C@H](O)C1=CC=CC=C1
134404,134415,DB09042,DB01364,61,validation,CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O,CN[C@@H](C)[C@H](O)C1=CC=CC=C1
134405,134416,DB00830,DB01364,25,validation,CC1NCCOC1C1=CC=CC=C1,CN[C@@H](C)[C@H](O)C1=CC=CC=C1
134406,134417,DB00867,DB01364,25,validation,C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1,CN[C@@H](C)[C@H](O)C1=CC=CC=C1
134411,134422,DB00988,DB01364,25,validation,NCCC1=CC(O)=C(O)C=C1,CN[C@@H](C)[C@H](O)C1=CC=CC=C1
134419,134430,DB00752,DB08941,25,validation,NC1CC1C1=CC=CC=C1,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134421,134432,DB00794,DB08941,66,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134423,134434,DB00312,DB08941,66,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134426,134437,DB00418,DB08941,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134428,134439,DB01355,DB08941,66,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134436,134447,DB00346,DB08941,41,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134446,134457,DB01242,DB08941,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134448,134459,DB00695,DB08941,25,validation,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134461,134472,DB01210,DB08941,25,validation,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134463,134474,DB01580,DB08941,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134465,134476,DB04861,DB08941,25,validation,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134466,134477,DB00612,DB08941,25,validation,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134467,134478,DB00187,DB08941,25,validation,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134482,134493,DB00320,DB08941,61,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134484,134495,DB00381,DB08941,25,validation,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134491,134502,DB09286,DB08941,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134497,134508,DB01018,DB08941,25,validation,NC(=N)NC(=O)CC1=C(Cl)C=CC=C1Cl,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134498,134509,DB01238,DB08941,66,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134504,134515,DB01002,DB08941,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134505,134516,DB00323,DB08941,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134506,134517,DB00633,DB08941,25,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134508,134519,DB01159,DB08941,25,validation,FC(F)(F)C(Cl)Br,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134513,134524,DB00353,DB08941,61,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134520,134531,DB00871,DB08941,25,validation,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134523,134534,DB00880,DB08941,25,validation,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134527,134538,DB00310,DB08941,25,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134529,134540,DB09227,DB08941,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134530,134541,DB00393,DB08941,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134531,134542,DB01244,DB08941,25,validation,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134535,134546,DB09236,DB08941,25,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134543,134554,DB00668,DB08941,25,validation,CNC[C@H](O)C1=CC(O)=C(O)C=C1,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134546,134557,DB09242,DB08941,25,validation,COC1=NC(C)=NC(Cl)=C1NC1=NCCN1,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134547,134558,DB01577,DB08941,25,validation,CN[C@@H](C)CC1=CC=CC=C1,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134550,134561,DB00966,DB08941,25,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134565,134576,DB00722,DB08941,25,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134572,134583,DB01229,DB08941,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134574,134585,DB09477,DB08941,25,validation,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134578,134589,DB01275,DB08941,25,validation,NNC1=NN=CC2=CC=CC=C12,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134579,134590,DB00922,DB08941,25,validation,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134581,134592,DB00700,DB08941,25,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134582,134593,DB05271,DB08941,25,validation,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134590,134601,DB01029,DB08941,25,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134591,134602,DB00413,DB08941,25,validation,CCCN[C@H]1CCC2=C(C1)SC(N)=N2,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134592,134603,DB00692,DB08941,25,validation,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134593,134604,DB00678,DB08941,25,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134601,134612,DB01113,DB08941,25,validation,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134603,134614,DB00191,DB08941,25,validation,CC(C)(N)CC1=CC=CC=C1,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134604,134615,DB00388,DB08941,25,validation,CNC[C@H](O)C1=CC(O)=CC=C1,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134609,134620,DB01064,DB08941,25,validation,CC(C)NCC(O)C1=CC(O)=C(O)C=C1,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134611,134622,DB00830,DB08941,25,validation,CC1NCCOC1C1=CC=CC=C1,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134612,134623,DB00867,DB08941,25,validation,C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134617,134628,DB01364,DB08941,25,validation,CN[C@@H](C)[C@H](O)C1=CC=CC=C1,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134618,134629,DB00988,DB08941,25,validation,NCCC1=CC(O)=C(O)C=C1,C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
134627,134638,DB00470,DB00830,80,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CC1NCCOC1C1=CC=CC=C1
134630,134641,DB00668,DB00830,25,validation,CNC[C@H](O)C1=CC(O)=C(O)C=C1,CC1NCCOC1C1=CC=CC=C1
134638,134649,DB00723,DB00830,25,validation,COC1=CC(C(O)C(C)N)=C(OC)C=C1,CC1NCCOC1C1=CC=CC=C1
134651,134662,DB00344,DB06704,12,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,NC(N)=NCC1=CC(I)=CC=C1
134655,134666,DB00176,DB06704,12,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,NC(N)=NCC1=CC(I)=CC=C1
134656,134667,DB01151,DB06704,12,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,NC(N)=NCC1=CC(I)=CC=C1
134681,134692,DB00697,DB06704,12,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,NC(N)=NCC1=CC(I)=CC=C1
134687,134698,DB06707,DB06704,12,validation,C[C@H](N)[C@H](O)C1=CC(O)=C(O)C=C1,NC(N)=NCC1=CC(I)=CC=C1
134691,134702,DB00865,DB06704,12,validation,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1,NC(N)=NCC1=CC(I)=CC=C1
134692,134703,DB00668,DB06704,12,validation,CNC[C@H](O)C1=CC(O)=C(O)C=C1,NC(N)=NCC1=CC(I)=CC=C1
134703,134714,DB00390,DB06704,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,NC(N)=NCC1=CC(I)=CC=C1
134708,134719,DB01365,DB06704,12,validation,CNC(C)(C)CC1=CC=CC=C1,NC(N)=NCC1=CC(I)=CC=C1
134712,134723,DB01288,DB06704,12,validation,CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1,NC(N)=NCC1=CC(I)=CC=C1
134714,134725,DB06152,DB06704,12,validation,CC(CCC1=CC=CC=C1)NC(C)C(O)C1=CC=C(O)C=C1,NC(N)=NCC1=CC(I)=CC=C1
134717,134728,DB00867,DB06704,12,validation,C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1,NC(N)=NCC1=CC(I)=CC=C1
134722,134733,DB01364,DB06704,12,validation,CN[C@@H](C)[C@H](O)C1=CC=CC=C1,NC(N)=NCC1=CC(I)=CC=C1
134726,134737,DB01366,DB06704,12,validation,CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,NC(N)=NCC1=CC(I)=CC=C1
134739,134750,DB00849,DB00405,25,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134740,134751,DB01351,DB00405,25,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134747,134758,DB00321,DB00405,25,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134753,134764,DB00230,DB00405,13,validation,CC(C)C[C@H](CN)CC(O)=O,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134767,134778,DB00366,DB00405,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134769,134780,DB09068,DB00405,25,validation,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134775,134786,DB09017,DB00405,25,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134781,134792,DB06716,DB00405,25,validation,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134783,134794,DB00734,DB00405,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134796,134807,DB00402,DB00405,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134799,134810,DB00831,DB00405,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134801,134812,DB08987,DB00405,25,validation,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134805,134816,DB01558,DB00405,25,validation,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134807,134818,DB00295,DB00405,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134810,134821,DB00801,DB00405,25,validation,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134811,134822,DB00802,DB00405,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134818,134829,DB00371,DB00405,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134821,134832,DB00433,DB00405,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134825,134836,DB00897,DB00405,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134831,134842,DB01353,DB00405,25,validation,CCCCC1(CC)C(=O)NC(=O)NC1=O,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134833,134844,DB00721,DB00405,25,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134834,134845,DB01161,DB00405,25,validation,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134835,134846,DB01544,DB00405,25,validation,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134838,134849,DB01224,DB00405,25,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134841,134852,DB06738,DB00405,25,validation,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134842,134853,DB00899,DB00405,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134844,134855,DB06288,DB00405,25,validation,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134847,134858,DB01065,DB00405,25,validation,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134848,134859,DB01100,DB00405,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134849,134860,DB00753,DB00405,25,validation,FC(F)OC(Cl)C(F)(F)F,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134850,134861,DB01227,DB00405,25,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134851,134862,DB01221,DB00405,25,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134861,134872,DB01198,DB00405,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134862,134873,DB00490,DB00405,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134880,134891,DB09345,DB00405,25,validation,CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134881,134892,DB08815,DB00405,25,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134885,134896,DB01615,DB00405,25,validation,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134886,134897,DB01587,DB00405,25,validation,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134887,134898,DB01588,DB00405,25,validation,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134889,134900,DB00281,DB00405,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134893,134904,DB00844,DB00405,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134895,134906,DB00454,DB00405,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134903,134914,DB00475,DB00405,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134914,134925,DB00690,DB00405,25,validation,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134915,134926,DB00829,DB00405,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134918,134929,DB01577,DB00405,39,validation,CN[C@@H](C)CC1=CC=CC=C1,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
134931,134942,DB01365,DB06794,39,validation,CNC(C)(C)CC1=CC=CC=C1,OC(=O)C(=O)NC1=CC(=CC(NC(=O)C(O)=O)=C1Cl)C#N
134937,134948,DB00182,DB08967,39,validation,CC(N)CC1=CC=CC=C1,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(=O)(=O)N(C)C)N(C)C
134941,134952,DB01365,DB08967,39,validation,CNC(C)(C)CC1=CC=CC=C1,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(=O)(=O)N(C)C)N(C)C
134945,134956,DB09352,DB08967,39,validation,CC(N)CC1=CC=C(O)C=C1,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(=O)(=O)N(C)C)N(C)C
134965,134976,DB09352,DB00719,39,validation,CC(N)CC1=CC=C(O)C=C1,CN1CCC(CC1)=C1C2=CC=CC=C2CCC2=C1N=CC=C2
134966,134977,DB01255,DB00719,39,validation,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN,CN1CCC(CC1)=C1C2=CC=CC=C2CCC2=C1N=CC=C2
134977,134988,DB00182,DB06282,39,validation,CC(N)CC1=CC=CC=C1,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
134979,134990,DB00747,DB06282,25,validation,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
134988,134999,DB01174,DB06282,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
134997,135008,DB00474,DB06282,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135001,135012,DB01437,DB06282,25,validation,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135007,135018,DB00254,DB06282,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135009,135020,DB00321,DB06282,25,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135021,135032,DB01142,DB06282,25,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135022,135033,DB00227,DB06282,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135028,135039,DB01149,DB06282,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135029,135040,DB00193,DB06282,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135033,135044,DB00285,DB06282,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135034,135045,DB01580,DB06282,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135035,135046,DB00834,DB06282,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135045,135056,DB00582,DB06282,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135046,135057,DB01167,DB06282,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135049,135060,DB00257,DB06282,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135062,135073,DB00224,DB06282,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135069,135080,DB00199,DB06282,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135070,135081,DB00091,DB06282,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135075,135086,DB08873,DB06282,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135076,135087,DB01232,DB06282,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135093,135104,DB09017,DB06282,25,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135096,135107,DB00660,DB06282,25,validation,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135099,135110,DB06690,DB06282,25,validation,[O-][N+]#N,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135103,135114,DB00737,DB06282,25,validation,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135104,135115,DB01595,DB06282,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135112,135123,DB00892,DB06282,25,validation,CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135124,135135,DB08987,DB06282,25,validation,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135125,135136,DB00934,DB06282,25,validation,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135135,135146,DB08922,DB06282,25,validation,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135139,135150,DB00802,DB06282,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135145,135156,DB00423,DB06282,25,validation,COC1=CC=CC=C1OCC(O)COC(N)=O,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135147,135158,DB00371,DB06282,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135157,135168,DB06216,DB06282,25,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135159,135170,DB04842,DB06282,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135176,135187,DB00899,DB06282,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135177,135188,DB00652,DB06282,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135180,135191,DB00875,DB06282,25,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135182,135193,DB01100,DB06282,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135187,135198,DB01567,DB06282,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135188,135199,DB09342,DB06282,25,validation,CCCOC1=CC(N)=CC=C1C(=O)OCCN(CC)CC,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135200,135211,DB00909,DB06282,25,validation,NS(=O)(=O)CC1=NOC2=CC=CC=C12,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135203,135214,DB01202,DB06282,25,validation,CC[C@H](N1CCCC1=O)C(N)=O,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135207,135218,DB00181,DB06282,25,validation,NCC(CC(O)=O)C1=CC=C(Cl)C=C1,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135211,135222,DB00296,DB06282,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135216,135227,DB04946,DB06282,25,validation,COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135217,135228,DB04908,DB06282,25,validation,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135220,135231,DB00645,DB06282,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135225,135236,DB00391,DB06282,25,validation,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135231,135242,DB01588,DB06282,25,validation,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135233,135244,DB00281,DB06282,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135234,135245,DB00950,DB06282,25,validation,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135237,135248,DB00962,DB06282,25,validation,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135239,135250,DB01618,DB06282,25,validation,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135243,135254,DB01002,DB06282,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135244,135255,DB00323,DB06282,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135250,135261,DB00475,DB06282,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135253,135264,DB00771,DB06282,25,validation,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135267,135278,DB00697,DB06282,25,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135269,135280,DB00748,DB06282,25,validation,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135286,135297,DB01255,DB06282,39,validation,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135290,135301,DB02703,DB06282,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135309,135320,DB01365,DB08799,39,validation,CNC(C)(C)CC1=CC=CC=C1,C(N(CC1=CC=CC=C1)C1=CC=CC=C1)C1=NCCN1
135311,135322,DB00191,DB08799,39,validation,CC(C)(N)CC1=CC=CC=C1,C(N(CC1=CC=CC=C1)C1=CC=CC=C1)C1=NCCN1
135315,135326,DB00182,DB00557,39,validation,CC(N)CC1=CC=CC=C1,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135318,135329,DB06204,DB00557,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135319,135330,DB08883,DB00557,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135330,135341,DB00937,DB00557,39,validation,CCN(CC)C(C)C(=O)C1=CC=CC=C1,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135334,135345,DB00182,DB00885,39,validation,CC(N)CC1=CC=CC=C1,CC1=CC=CN2C(=O)C(=CN=C12)C1=NNN=N1
135339,135350,DB01576,DB00885,39,validation,C[C@H](N)CC1=CC=CC=C1,CC1=CC=CN2C(=O)C(=CN=C12)C1=NNN=N1
135353,135364,DB01255,DB01084,39,validation,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN,CCOCCN1C(=NC2=CC=CC=C12)N1CCCN(C)CC1
135359,135370,DB00252,DB00768,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135362,135373,DB01320,DB00768,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135364,135375,DB00794,DB00768,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135376,135387,DB01355,DB00768,25,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135381,135392,DB01118,DB00768,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135385,135396,DB00749,DB00768,25,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135392,135403,DB06802,DB00768,25,validation,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135396,135407,DB00328,DB00768,25,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135406,135417,DB00482,DB00768,25,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135411,135422,DB00735,DB00768,25,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135417,135428,DB00543,DB00768,25,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135422,135433,DB00588,DB00768,25,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135435,135446,DB00333,DB00768,25,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135438,135449,DB08865,DB00768,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135451,135462,DB00625,DB00768,25,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135452,135463,DB00289,DB00768,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135456,135467,DB00224,DB00768,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135464,135475,DB00349,DB00768,25,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135472,135483,DB00477,DB00768,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135478,135489,DB06204,DB00768,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135489,135500,DB00470,DB00768,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135494,135505,DB00734,DB00768,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135497,135508,DB00653,DB00768,53,validation,[Mg++].[O-]S([O-])(=O)=O,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135504,135515,DB00508,DB00768,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135512,135523,DB00933,DB00768,25,validation,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135518,135529,DB01558,DB00768,25,validation,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135519,135530,DB00961,DB00768,25,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135523,135534,DB00807,DB00768,25,validation,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135533,135544,DB00371,DB00768,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135543,135554,DB13323,DB00768,25,validation,ClC=C(Cl)Cl,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135549,135560,DB00721,DB00768,25,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135550,135561,DB01161,DB00768,25,validation,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135552,135563,DB09224,DB00768,25,validation,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135563,135574,DB01065,DB00768,25,validation,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135565,135576,DB00753,DB00768,25,validation,FC(F)OC(Cl)C(F)(F)F,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135566,135577,DB01227,DB00768,25,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135569,135580,DB09342,DB00768,25,validation,CCCOC1=CC(N)=CC=C1C(=O)OCCN(CC)CC,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135571,135582,DB01238,DB00768,25,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135573,135584,DB00623,DB00768,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135577,135588,DB01198,DB00768,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135578,135589,DB00494,DB00768,25,validation,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135580,135591,DB00907,DB00768,25,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135582,135593,DB00996,DB00768,25,validation,NCC1(CC(O)=O)CCCCC1,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135590,135601,DB00818,DB00768,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135592,135603,DB13872,DB00768,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135596,135607,DB00575,DB00768,25,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135600,135611,DB00395,DB00768,25,validation,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135601,135612,DB01623,DB00768,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135605,135616,DB01589,DB00768,25,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135610,135621,DB00844,DB00768,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135611,135622,DB01618,DB00768,25,validation,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135619,135630,DB00647,DB00768,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135641,135652,DB08912,DB00768,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135645,135656,DB00852,DB00768,39,validation,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135648,135659,DB01340,DB00768,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135651,135662,DB00722,DB00768,25,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135657,135668,DB08822,DB00768,25,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135658,135669,DB01197,DB00768,25,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135659,135670,DB00492,DB00768,25,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135661,135672,DB01029,DB00768,25,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135664,135675,DB00178,DB00768,25,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135666,135677,DB00881,DB00768,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135673,135684,DB00937,DB00768,39,validation,CCN(CC)C(C)C(=O)C1=CC=CC=C1,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135675,135686,DB01255,DB00768,39,validation,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135686,135697,DB09048,DB00768,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135688,135699,DB09449,DB00768,20,validation,[Na+].OP(O)([O-])=O,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2
135692,135703,DB00182,DB00341,39,validation,CC(N)CC1=CC=CC=C1,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135694,135705,DB00252,DB00341,25,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135697,135708,DB01174,DB00341,25,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135702,135713,DB00474,DB00341,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135703,135714,DB01355,DB00341,25,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135704,135715,DB00599,DB00341,25,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135705,135716,DB01437,DB00341,25,validation,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135709,135720,DB01017,DB00341,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135711,135722,DB00193,DB00341,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135712,135723,DB00230,DB00341,13,validation,CC(C)C[C@H](CN)CC(O)=O,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135717,135728,DB00246,DB00341,25,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135723,135734,DB01075,DB00341,25,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135744,135755,DB01189,DB00341,25,validation,FC(F)OC(F)C(F)(F)F,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135745,135756,DB01463,DB00341,25,validation,CCNC1C2CCC(C2)C1C1=CC=CC=C1,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135747,135758,DB09072,DB00341,53,validation,[Na+].OCCCC([O-])=O,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135750,135761,DB00508,DB00341,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135751,135762,DB09085,DB00341,25,validation,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135752,135763,DB11148,DB00341,25,validation,CCCCOC(=O)C1=CC=C(N)C=C1,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135764,135775,DB00961,DB00341,25,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135769,135780,DB00802,DB00341,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135770,135781,DB00527,DB00341,25,validation,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135774,135785,DB09286,DB00341,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135778,135789,DB00433,DB00341,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135785,135796,DB00708,DB00341,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135786,135797,DB01215,DB00341,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135803,135814,DB00875,DB00341,25,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135805,135816,DB01100,DB00341,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135821,135832,DB00904,DB00341,25,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135845,135856,DB00281,DB00341,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135849,135860,DB00844,DB00341,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135855,135866,DB00633,DB00341,25,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135856,135867,DB00647,DB00341,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135857,135868,DB00497,DB00341,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135865,135876,DB00228,DB00341,25,validation,FC(F)OC(F)(F)C(F)Cl,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135867,135878,DB00854,DB00341,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135872,135883,DB00865,DB00341,39,validation,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135880,135891,DB01255,DB00341,39,validation,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
135887,135898,DB01576,DB01619,39,validation,C[C@H](N)CC1=CC=CC=C1,CN1CCC2=C(C1)C(C1=CC=CC=C21)C1=CC=CC=C1
135890,135901,DB09352,DB01619,39,validation,CC(N)CC1=CC=C(O)C=C1,CN1CCC2=C(C1)C(C1=CC=CC=C21)C1=CC=CC=C1
135900,135911,DB09352,DB06766,39,validation,CC(N)CC1=CC=C(O)C=C1,CN1CCC(CC1)=C1C2=NC=C(C=O)N2CCC2=CC=CC=C12
135901,135912,DB01255,DB06766,39,validation,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN,CN1CCC(CC1)=C1C2=NC=C(C=O)N2CCC2=CC=CC=C12
135910,135921,DB01351,DB00427,25,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
135913,135924,DB01355,DB00427,25,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
135924,135935,DB01580,DB00427,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
135935,135946,DB01075,DB00427,25,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
135944,135955,DB00241,DB00427,25,validation,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
135951,135962,DB06716,DB00427,25,validation,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
135957,135968,DB01463,DB00427,25,validation,CCNC1C2CCC(C2)C1C1=CC=CC=C1,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
135959,135970,DB09072,DB00427,53,validation,[Na+].OCCCC([O-])=O,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
135970,135981,DB00933,DB00427,25,validation,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
135994,136005,DB00206,DB00427,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
136008,136019,DB09224,DB00427,25,validation,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
136012,136023,DB00292,DB00427,25,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
136014,136025,DB00899,DB00427,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
136017,136028,DB01178,DB00427,25,validation,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
136018,136029,DB00875,DB00427,25,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
136020,136031,DB01100,DB00427,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
136023,136034,DB01221,DB00427,25,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
136025,136036,DB09342,DB00427,25,validation,CCCOC1=CC(N)=CC=C1C(=O)OCCN(CC)CC,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
136033,136044,DB00490,DB00427,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
136038,136049,DB00186,DB00427,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
136041,136052,DB00297,DB00427,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
136042,136053,DB00296,DB00427,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
136045,136056,DB01356,DB00427,25,validation,[Li+],CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
136049,136060,DB00645,DB00427,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
136050,136061,DB00842,DB00427,25,validation,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
136052,136063,DB08815,DB00427,25,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
136056,136067,DB01615,DB00427,25,validation,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
136058,136069,DB01588,DB00427,25,validation,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
136064,136075,DB00844,DB00427,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
136068,136079,DB00323,DB00427,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
136071,136082,DB00647,DB00427,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
136072,136083,DB00497,DB00427,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
136073,136084,DB01614,DB00427,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
136075,136086,DB00356,DB00427,25,validation,ClC1=CC2=C(OC(=O)N2)C=C1,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
136078,136089,DB01545,DB00427,25,validation,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
136080,136091,DB00683,DB00427,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
136092,136103,DB01576,DB00427,39,validation,C[C@H](N)CC1=CC=CC=C1,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
136100,136111,DB00747,DB01176,25,validation,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136111,136122,DB00474,DB01176,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136113,136124,DB00599,DB01176,25,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136117,136128,DB00321,DB01176,25,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136118,136129,DB01236,DB01176,25,validation,FCOC(C(F)(F)F)C(F)(F)F,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136119,136130,DB00768,DB01176,25,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136129,136140,DB00458,DB01176,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136132,136143,DB00230,DB01176,13,validation,CC(C)C[C@H](CN)CC(O)=O,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136136,136147,DB00502,DB01176,25,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136138,136149,DB00625,DB01176,25,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136139,136150,DB00283,DB01176,25,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136143,136154,DB00477,DB01176,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136147,136158,DB00366,DB01176,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136149,136160,DB09068,DB01176,25,validation,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136153,136164,DB12532,DB01176,25,validation,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136154,136165,DB00241,DB01176,25,validation,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136159,136170,DB00470,DB01176,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136168,136179,DB01189,DB01176,25,validation,FC(F)OC(F)C(F)(F)F,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136170,136181,DB01466,DB01176,25,validation,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136175,136186,DB00508,DB01176,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136182,136193,DB00831,DB01176,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136188,136199,DB00404,DB01176,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136199,136210,DB00527,DB01176,25,validation,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136204,136215,DB00423,DB01176,25,validation,COC1=CC=CC=C1OCC(O)COC(N)=O,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136205,136216,DB00327,DB01176,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136207,136218,DB00850,DB01176,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136209,136220,DB00434,DB01176,25,validation,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136212,136223,DB00206,DB01176,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136220,136231,DB00237,DB01176,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136227,136238,DB09224,DB01176,25,validation,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136234,136245,DB00652,DB01176,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136237,136248,DB00875,DB01176,25,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136254,136265,DB00494,DB01176,25,validation,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136256,136267,DB00909,DB01176,25,validation,NS(=O)(=O)CC1=NOC2=CC=CC=C12,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136259,136270,DB00996,DB01176,25,validation,NCC1(CC(O)=O)CCCCC1,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136276,136287,DB09345,DB01176,25,validation,CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136277,136288,DB08815,DB01176,25,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136281,136292,DB01615,DB01176,25,validation,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136283,136294,DB01588,DB01176,25,validation,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136285,136296,DB00281,DB01176,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136291,136302,DB01618,DB01176,25,validation,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136299,136310,DB00647,DB01176,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136304,136315,DB01086,DB01176,25,validation,CCOC(=O)C1=CC=C(N)C=C1,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136306,136317,DB09166,DB01176,25,validation,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136315,136326,DB00980,DB01176,25,validation,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136317,136328,DB00690,DB01176,25,validation,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136324,136335,DB01577,DB01176,39,validation,CN[C@@H](C)CC1=CC=CC=C1,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136328,136339,DB00191,DB01176,39,validation,CC(C)(N)CC1=CC=CC=C1,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136332,136343,DB06201,DB01176,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
136333,136344,DB00182,DB00737,39,validation,CC(N)CC1=CC=CC=C1,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136335,136346,DB00252,DB00737,25,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136336,136347,DB01154,DB00737,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136342,136353,DB00418,DB00737,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136351,136362,DB00726,DB00737,25,validation,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136352,136363,DB00344,DB00737,25,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136357,136368,DB00588,DB00737,25,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136359,136370,DB00230,DB00737,13,validation,CC(C)C[C@H](CN)CC(O)=O,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136363,136374,DB00502,DB00737,25,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136369,136380,DB00363,DB00737,25,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136373,136384,DB00656,DB00737,25,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136377,136388,DB08883,DB00737,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136378,136389,DB01563,DB00737,25,validation,OC(O)C(Cl)(Cl)Cl,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136389,136400,DB06716,DB00737,25,validation,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136390,136401,DB00450,DB00737,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136396,136407,DB01466,DB00737,25,validation,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136398,136409,DB00486,DB00737,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136399,136410,DB00892,DB00737,25,validation,CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136400,136411,DB00508,DB00737,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136404,136415,DB00402,DB00737,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136413,136424,DB00408,DB00737,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136414,136425,DB01558,DB00737,25,validation,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136415,136426,DB00961,DB00737,25,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136421,136432,DB00802,DB00737,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136422,136433,DB00527,DB00737,25,validation,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136426,136437,DB09286,DB00737,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136430,136441,DB00850,DB00737,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136438,136449,DB04842,DB00737,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136445,136456,DB00721,DB00737,25,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136455,136466,DB00652,DB00737,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136458,136469,DB00875,DB00737,25,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136469,136480,DB00623,DB00737,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136471,136482,DB01192,DB00737,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136479,136490,DB00189,DB00737,25,validation,[H]C(Cl)=CC(O)(CC)C#C,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136500,136511,DB01587,DB00737,25,validation,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136504,136515,DB01433,DB00737,25,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136509,136520,DB00555,DB00737,25,validation,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136510,136521,DB00455,DB00737,25,validation,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136512,136523,DB01002,DB00737,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136517,136528,DB00497,DB00737,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136525,136536,DB01081,DB00737,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136526,136537,DB00683,DB00737,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136529,136540,DB00854,DB00737,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136539,136550,DB01576,DB00737,39,validation,C[C@H](N)CC1=CC=CC=C1,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136540,136551,DB00191,DB00737,39,validation,CC(C)(N)CC1=CC=CC=C1,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1
136547,136558,DB01577,DB11235,39,validation,CN[C@@H](C)CC1=CC=CC=C1,COC1=CC=C(CN(CCN(C)C)C2=NC=CC=N2)C=C1
136551,136562,DB00191,DB11235,39,validation,CC(C)(N)CC1=CC=CC=C1,COC1=CC=C(CN(CCN(C)C)C2=NC=CC=N2)C=C1
136557,136568,DB09275,DB01246,0,validation,[K+].[K+].[K+].[Bi+3].OC(=O)CC(O)(CC([O-])=O)C(O)=O.OC(=O)CC(O)(CC([O-])=O)C(O)=O,CC(CN(C)C)CN1C2=CC=CC=C2SC2=CC=CC=C12
136577,136588,DB00865,DB01246,39,validation,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1,CC(CN(C)C)CN1C2=CC=CC=C2SC2=CC=CC=C12
136581,136592,DB01218,DB01246,9,validation,CCCCN(CCCC)CCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F,CC(CN(C)C)CN1C2=CC=CC=C2SC2=CC=CC=C12
136595,136606,DB00250,DB01246,9,validation,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1,CC(CN(C)C)CN1C2=CC=CC=C2SC2=CC=CC=C12
136597,136608,DB00967,DB00985,25,validation,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136604,136615,DB01174,DB00985,25,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136606,136617,DB00849,DB00985,25,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136608,136619,DB00418,DB00985,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136620,136631,DB00344,DB00985,25,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136621,136632,DB00543,DB00985,25,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136623,136634,DB00176,DB00985,25,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136628,136639,DB01580,DB00985,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136656,136667,DB06690,DB00985,25,validation,[O-][N+]#N,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136660,136671,DB00737,DB00985,25,validation,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136674,136685,DB01209,DB00985,25,validation,[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136689,136700,DB00807,DB00985,25,validation,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136696,136707,DB09286,DB00985,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136699,136710,DB00371,DB00985,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136704,136715,DB00835,DB00985,25,validation,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136712,136723,DB01215,DB00985,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136719,136730,DB01544,DB00985,25,validation,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136724,136735,DB00292,DB00985,25,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136727,136738,DB00652,DB00985,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136734,136745,DB01227,DB00985,25,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136738,136749,DB01239,DB00985,25,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136739,136750,DB01238,DB00985,25,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136744,136755,DB01624,DB00985,25,validation,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136749,136760,DB00907,DB00985,25,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136751,136762,DB00996,DB00985,25,validation,NCC1(CC(O)=O)CCCCC1,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136772,136783,DB01615,DB00985,25,validation,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136777,136788,DB00950,DB00985,25,validation,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136782,136793,DB01618,DB00985,25,validation,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136793,136804,DB00475,DB00985,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136794,136805,DB00356,DB00985,25,validation,ClC1=CC2=C(OC(=O)N2)C=C1,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136805,136816,DB00854,DB00985,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136808,136819,DB00690,DB00985,25,validation,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136809,136820,DB00697,DB00985,25,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136811,136822,DB00829,DB00985,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136816,136827,DB01365,DB00985,39,validation,CNC(C)(C)CC1=CC=CC=C1,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
136823,136834,DB00182,DB08800,39,validation,CC(N)CC1=CC=CC=C1,CN(C)CCN(CC1=CC=C(Cl)C=C1)C1=CC=CC=N1
136832,136843,DB01255,DB08800,39,validation,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN,CN(C)CCN(CC1=CC=C(Cl)C=C1)C1=CC=CC=N1
136837,136848,DB01365,DB08801,39,validation,CNC(C)(C)CC1=CC=CC=C1,CC(C1=C(CCN(C)C)CC2=CC=CC=C12)C1=CC=CC=N1
136839,136850,DB00191,DB08801,39,validation,CC(C)(N)CC1=CC=CC=C1,CC(C1=C(CCN(C)C)CC2=CC=CC=C12)C1=CC=CC=N1
136843,136854,DB00182,DB08802,39,validation,CC(N)CC1=CC=CC=C1,CC(CN1C2=CC=CC=C2SC2=C1N=CC=C2)N(C)C
136846,136857,DB00852,DB08802,39,validation,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1,CC(CN1C2=CC=CC=C2SC2=C1N=CC=C2)N(C)C
136849,136860,DB00191,DB08802,39,validation,CC(C)(N)CC1=CC=CC=C1,CC(CN1C2=CC=CC=C2SC2=C1N=CC=C2)N(C)C
136851,136862,DB09352,DB08802,39,validation,CC(N)CC1=CC=C(O)C=C1,CC(CN1C2=CC=CC=C2SC2=C1N=CC=C2)N(C)C
136859,136870,DB00191,DB08806,39,validation,CC(C)(N)CC1=CC=CC=C1,CC(=O)OCC(=O)NCCCOC1=CC=CC(CN2CCCCC2)=C1
136867,136878,DB03754,DB00950,8,validation,NC(CO)(CO)CO,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
136875,136886,DB01390,DB00950,8,validation,[Na+].OC([O-])=O,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
136880,136891,DB00564,DB00950,25,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
136885,136896,DB01351,DB00950,25,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
136891,136902,DB01437,DB00950,25,validation,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
136893,136904,DB00321,DB00950,25,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
136900,136911,DB00344,DB00950,25,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
136901,136912,DB00543,DB00950,25,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
136906,136917,DB00193,DB00950,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
136909,136920,DB00484,DB00950,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
136913,136924,DB00502,DB00950,25,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
136914,136925,DB00246,DB00950,25,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
136921,136932,DB00477,DB00950,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
136922,136933,DB00420,DB00950,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
136931,136942,DB12532,DB00950,25,validation,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
136938,136949,DB00557,DB00950,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
136942,136953,DB00734,DB00950,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
136946,136957,DB01189,DB00950,25,validation,FC(F)OC(F)C(F)(F)F,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
136951,136962,DB00892,DB00950,25,validation,CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
136955,136966,DB00334,DB00950,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
136990,137001,DB06216,DB00950,25,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
136999,137010,DB00721,DB00950,25,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
137001,137012,DB01161,DB00950,25,validation,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
137005,137016,DB01224,DB00950,25,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
137012,137023,DB01178,DB00950,25,validation,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
137013,137024,DB00875,DB00950,25,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
137019,137030,DB01567,DB00950,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
137020,137031,DB09342,DB00950,25,validation,CCCOC1=CC(N)=CC=C1C(=O)OCCN(CC)CC,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
137022,137033,DB01238,DB00950,25,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
137026,137037,DB01624,DB00950,25,validation,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
137032,137043,DB00904,DB00950,25,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
137033,137044,DB00996,DB00950,25,validation,NCC1(CC(O)=O)CCCCC1,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
137036,137047,DB00181,DB00950,25,validation,NCC(CC(O)=O)C1=CC=C(Cl)C=C1,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
137042,137053,DB01356,DB00950,25,validation,[Li+],CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
137049,137060,DB09345,DB00950,25,validation,CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
137052,137063,DB00395,DB00950,25,validation,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
137067,137078,DB01002,DB00950,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
137073,137084,DB01614,DB00950,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
137078,137089,DB09166,DB00950,25,validation,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
137080,137091,DB01545,DB00950,25,validation,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
137086,137097,DB00854,DB00950,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
137089,137100,DB00697,DB00950,25,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
137092,137103,DB01159,DB00950,25,validation,FC(F)(F)C(Cl)Br,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
137094,137105,DB01577,DB00950,39,validation,CN[C@@H](C)CC1=CC=CC=C1,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
137101,137112,DB09352,DB00950,39,validation,CC(N)CC1=CC=C(O)C=C1,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
137105,137116,DB00865,DB00792,39,validation,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1,CN(C)CCN(CC1=CC=CC=C1)C1=CC=CC=N1
137107,137118,DB00852,DB00792,39,validation,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1,CN(C)CCN(CC1=CC=CC=C1)C1=CC=CC=N1
137119,137130,DB01154,DB01106,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137122,137133,DB00794,DB01106,25,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137136,137147,DB00768,DB01106,25,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137151,137162,DB01580,DB01106,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137165,137176,DB00656,DB01106,25,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137166,137177,DB00366,DB01106,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137171,137182,DB01440,DB01106,25,validation,OCCCC([O-])=O,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137173,137184,DB12532,DB01106,25,validation,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137175,137186,DB09017,DB01106,25,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137176,137187,DB00611,DB01106,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137180,137191,DB00557,DB01106,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137184,137195,DB00734,DB01106,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137194,137205,DB00892,DB01106,25,validation,CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137199,137210,DB00334,DB01106,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137200,137211,DB00402,DB01106,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137209,137220,DB05246,DB01106,25,validation,CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137212,137223,DB00404,DB01106,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137215,137226,DB01558,DB01106,25,validation,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137216,137227,DB00961,DB01106,25,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137217,137228,DB00295,DB01106,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137225,137236,DB01551,DB01106,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137226,137237,DB00318,DB01106,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137230,137241,DB00327,DB01106,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137236,137247,DB00341,DB01106,25,validation,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137239,137250,DB00835,DB01106,25,validation,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137240,137251,DB00206,DB01106,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137244,137255,DB04842,DB01106,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137247,137258,DB01215,DB01106,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137248,137259,DB00237,DB01106,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137250,137261,DB00231,DB01106,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137253,137264,DB01161,DB01106,25,validation,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137254,137265,DB01544,DB01106,25,validation,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137256,137267,DB00750,DB01106,25,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137258,137269,DB01267,DB01106,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137260,137271,DB06738,DB01106,25,validation,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137261,137272,DB00899,DB01106,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137270,137281,DB04844,DB01106,25,validation,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137271,137282,DB01221,DB01106,25,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137274,137285,DB01018,DB01106,25,validation,NC(=N)NC(=O)CC1=C(Cl)C=CC=C1Cl,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137276,137287,DB01238,DB01106,25,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137277,137288,DB00679,DB01106,25,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137296,137307,DB00296,DB01106,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137298,137309,DB08910,DB01106,25,validation,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137302,137313,DB04946,DB01106,25,validation,COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137303,137314,DB04908,DB01106,25,validation,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137304,137315,DB13872,DB01106,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137313,137324,DB01623,DB01106,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137314,137325,DB01176,DB01106,25,validation,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137317,137328,DB01588,DB01106,25,validation,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137320,137331,DB00950,DB01106,25,validation,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137324,137335,DB00844,DB01106,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137331,137342,DB11609,DB01106,25,validation,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137332,137343,DB00633,DB01106,25,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137337,137348,DB00356,DB01106,25,validation,ClC1=CC2=C(OC(=O)N2)C=C1,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137345,137356,DB00228,DB01106,25,validation,FC(F)OC(F)(F)C(F)Cl,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137348,137359,DB00854,DB01106,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137352,137363,DB00690,DB01106,25,validation,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137357,137368,DB01501,DB01106,25,validation,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137362,137373,DB00852,DB01106,39,validation,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137369,137380,DB06201,DB01106,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
137370,137381,DB00182,DB00354,39,validation,CC(N)CC1=CC=CC=C1,CC(C)(C)C1=CC=C(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C=C1
137377,137388,DB00937,DB00354,39,validation,CCN(CC)C(C)C(=O)C1=CC=CC=C1,CC(C)(C)C1=CC=C(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C=C1
137380,137391,DB00182,DB00927,39,validation,CC(N)CC1=CC=CC=C1,NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1
137382,137393,DB00752,DB00927,5,validation,NC1CC1C1=CC=CC=C1,NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1
137384,137395,DB01045,DB00927,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1
137390,137401,DB00176,DB00927,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1
137392,137403,DB01104,DB00927,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1
137393,137404,DB01241,DB00927,5,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1
137394,137405,DB00834,DB00927,75,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1
137396,137407,DB00582,DB00927,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1
137406,137417,DB00273,DB00927,5,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1
137408,137419,DB06413,DB00927,5,validation,NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1,NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1
137410,137421,DB08933,DB00927,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1
137411,137422,DB00338,DB00927,5,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1
137414,137425,DB09198,DB00927,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1
137418,137429,DB00865,DB00927,39,validation,C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1,NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1
137419,137430,DB01577,DB00927,39,validation,CN[C@@H](C)CC1=CC=CC=C1,NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1
137420,137431,DB00852,DB00927,39,validation,CN[C@@H](C)[C@@H](O)C1=CC=CC=C1,NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1
137423,137434,DB00191,DB00927,39,validation,CC(C)(N)CC1=CC=CC=C1,NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1
137427,137438,DB00182,DB00920,39,validation,CC(N)CC1=CC=CC=C1,CN1CCC(CC1)=C1C2=C(SC=C2)C(=O)CC2=CC=CC=C12
137433,137444,DB00191,DB00920,39,validation,CC(C)(N)CC1=CC=CC=C1,CN1CCC(CC1)=C1C2=C(SC=C2)C(=O)CC2=CC=CC=C12
137436,137447,DB01255,DB00920,39,validation,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN,CN1CCC(CC1)=C1C2=C(SC=C2)C(=O)CC2=CC=CC=C12
137440,137451,DB00752,DB00748,25,validation,NC1CC1C1=CC=CC=C1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137442,137453,DB00252,DB00748,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137445,137456,DB01320,DB00748,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137447,137458,DB00794,DB00748,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137450,137461,DB00238,DB00748,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137451,137462,DB01201,DB00748,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137453,137464,DB00849,DB00748,25,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137456,137467,DB00559,DB00748,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137460,137471,DB00599,DB00748,25,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137463,137474,DB00705,DB00748,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137465,137476,DB00924,DB00748,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137472,137483,DB00321,DB00748,25,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137476,137487,DB00446,DB00748,5,validation,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137482,137493,DB00472,DB00748,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137483,137494,DB01015,DB00748,5,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137485,137496,DB00726,DB00748,25,validation,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137490,137501,DB00359,DB00748,5,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137493,137504,DB00215,DB00748,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137494,137505,DB00458,DB00748,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137508,137519,DB00230,DB00748,13,validation,CC(C)C[C@H](CN)CC(O)=O,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137512,137523,DB00834,DB00748,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137517,137528,DB00333,DB00748,25,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137524,137535,DB09074,DB00748,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137529,137540,DB01026,DB00748,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137530,137541,DB01211,DB00748,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137534,137545,DB04855,DB00748,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137537,137548,DB06595,DB00748,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137538,137549,DB00951,DB00748,5,validation,NNC(=O)C1=CC=NC=C1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137542,137553,DB00270,DB00748,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137560,137571,DB05812,DB00748,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137572,137583,DB09238,DB00748,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137586,137597,DB09017,DB00748,25,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137594,137605,DB00450,DB00748,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137601,137612,DB01466,DB00748,25,validation,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137603,137614,DB00486,DB00748,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137618,137629,DB00408,DB00748,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137623,137634,DB00593,DB00748,25,validation,CCC1(C)CC(=O)NC1=O,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137624,137635,DB00807,DB00748,25,validation,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137627,137638,DB00527,DB00748,25,validation,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137628,137639,DB01551,DB00748,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137635,137646,DB00850,DB00748,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137640,137651,DB06594,DB00748,25,validation,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137643,137654,DB04842,DB00748,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137645,137656,DB00708,DB00748,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137647,137658,DB00237,DB00748,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137650,137661,DB00721,DB00748,25,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137654,137665,DB00750,DB00748,25,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137657,137668,DB00292,DB00748,25,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137660,137671,DB00652,DB00748,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137665,137676,DB01100,DB00748,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137666,137677,DB00753,DB00748,25,validation,FC(F)OC(Cl)C(F)(F)F,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137670,137681,DB09342,DB00748,25,validation,CCCOC1=CC(N)=CC=C1C(=O)OCCN(CC)CC,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137675,137686,DB01192,DB00748,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137681,137692,DB00904,DB00748,25,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137684,137695,DB00186,DB00748,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137686,137697,DB00298,DB00748,25,validation,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137687,137698,DB00297,DB00748,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137693,137704,DB13872,DB00748,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137705,137716,DB01588,DB00748,25,validation,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137709,137720,DB13025,DB00748,25,validation,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137711,137722,DB00844,DB00748,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137712,137723,DB01618,DB00748,25,validation,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137722,137733,DB01614,DB00748,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137723,137734,DB00475,DB00748,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137735,137746,DB00690,DB00748,25,validation,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137741,137752,DB08912,DB00748,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137742,137753,DB00440,DB00748,5,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137743,137754,DB09063,DB00748,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137746,137757,DB01577,DB00748,39,validation,CN[C@@H](C)CC1=CC=CC=C1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137749,137760,DB01029,DB00748,5,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137753,137764,DB00544,DB00748,5,validation,FC1=CNC(=O)NC1=O,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137754,137765,DB01101,DB00748,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137761,137772,DB00937,DB00748,39,validation,CCN(CC)C(C)C(=O)C1=CC=CC=C1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137767,137778,DB01685,DB00748,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137771,137782,DB09048,DB00748,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137774,137785,DB09330,DB00748,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
137783,137794,DB01365,DB00585,39,validation,CNC(C)(C)CC1=CC=CC=C1,CNC(NCCSCC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O
137785,137796,DB00191,DB00585,39,validation,CC(C)(N)CC1=CC=CC=C1,CNC(NCCSCC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O
137793,137804,DB00780,DB01041,25,validation,NNCCC1=CC=CC=C1,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137799,137810,DB01045,DB01041,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137803,137814,DB01174,DB01041,53,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137804,137815,DB00312,DB01041,53,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137807,137818,DB00673,DB01041,6,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137812,137823,DB09280,DB01041,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137814,137825,DB00599,DB01041,53,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137820,137831,DB01118,DB01041,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137822,137833,DB00972,DB01041,53,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137825,137836,DB01236,DB01041,53,validation,FCOC(C(F)(F)F)C(F)(F)F,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137826,137837,DB00768,DB01041,53,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137827,137838,DB08816,DB01041,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137836,137847,DB01017,DB01041,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137842,137853,DB00468,DB01041,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137846,137857,DB00176,DB01041,53,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137849,137860,DB00215,DB01041,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137850,137861,DB01242,DB01041,53,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137852,137863,DB00588,DB01041,53,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137853,137864,DB04574,DB01041,81,validation,C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137855,137866,DB00398,DB01041,5,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137863,137874,DB00263,DB01041,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137864,137875,DB00230,DB01041,13,validation,CC(C)C[C@H](CN)CC(O)=O,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137869,137880,DB00484,DB01041,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137875,137886,DB09123,DB01041,81,validation,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H],O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137879,137890,DB01026,DB01041,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137888,137899,DB00951,DB01041,5,validation,NNC(=O)C1=CC=NC=C1,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137897,137908,DB00091,DB01041,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137899,137910,DB00294,DB01041,81,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H],O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137905,137916,DB06413,DB01041,5,validation,NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137908,137919,DB00363,DB01041,53,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137910,137921,DB00477,DB01041,53,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137915,137926,DB09238,DB01041,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137920,137931,DB09198,DB01041,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137922,137933,DB00745,DB01041,5,validation,NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137933,137944,DB00366,DB01041,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137938,137949,DB01440,DB01041,53,validation,OCCCC([O-])=O,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137948,137959,DB06690,DB01041,53,validation,[O-][N+]#N,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137972,137983,DB00933,DB01041,53,validation,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137984,137995,DB08922,DB01041,53,validation,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
137991,138002,DB01551,DB01041,53,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138007,138018,DB06216,DB01041,53,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138013,138024,DB00237,DB01041,53,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138016,138027,DB00721,DB01041,53,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138021,138032,DB00750,DB01041,53,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138023,138034,DB01267,DB01041,53,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138027,138038,DB00652,DB01041,53,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138037,138048,DB01221,DB01041,53,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138043,138054,DB00623,DB01041,53,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138044,138055,DB00628,DB01041,53,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138049,138060,DB00490,DB01041,53,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138050,138061,DB00909,DB01041,53,validation,NS(=O)(=O)CC1=NOC2=CC=CC=C12,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138073,138084,DB00575,DB01041,53,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138075,138086,DB08815,DB01041,53,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138077,138088,DB00395,DB01041,53,validation,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138079,138090,DB01176,DB01041,53,validation,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138083,138094,DB01589,DB01041,53,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138086,138097,DB01433,DB01041,53,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138094,138105,DB01002,DB01041,53,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138099,138110,DB00497,DB01041,53,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138102,138113,DB00356,DB01041,53,validation,ClC1=CC2=C(OC(=O)N2)C=C1,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138114,138125,DB01621,DB01041,53,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138119,138130,DB01080,DB01041,53,validation,NC(CCC(O)=O)C=C,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138129,138140,DB00714,DB01041,25,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138130,138141,DB09063,DB01041,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138137,138148,DB09236,DB01041,25,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138143,138154,DB09292,DB01041,25,validation,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138144,138155,DB01282,DB01041,25,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138165,138176,DB06772,DB01041,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138171,138182,DB01685,DB01041,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138172,138183,DB00201,DB01041,5,validation,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138175,138186,DB06201,DB01041,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138178,138189,DB00511,DB01041,16,validation,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138182,138193,DB09330,DB01041,8,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
138190,138201,DB00564,DB00898,53,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CCO
138193,138204,DB00312,DB00898,53,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCO
138194,138205,DB00238,DB00898,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CCO
138202,138213,DB09280,DB00898,6,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CCO
138214,138225,DB01254,DB00898,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CCO
138215,138226,DB01251,DB00898,25,validation,COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O,CCO
138217,138228,DB00321,DB00898,53,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CCO
138218,138229,DB01236,DB00898,53,validation,FCOC(C(F)(F)F)C(F)(F)F,CCO
138223,138234,DB00208,DB00898,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CCO
138233,138244,DB00540,DB00898,53,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CCO
138234,138245,DB01142,DB00898,53,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,CCO
138242,138253,DB01067,DB00898,25,validation,CC1=CN=C(C=N1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1,CCO
138243,138254,DB01120,DB00898,25,validation,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1,CCO
138252,138263,DB00484,DB00898,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CCO
138257,138268,DB00648,DB00898,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CCO
138259,138270,DB01167,DB00898,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CCO
138263,138274,DB00243,DB00898,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,CCO
138267,138278,DB00502,DB00898,53,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CCO
138272,138283,DB06595,DB00898,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CCO
138279,138290,DB09065,DB00898,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,CCO
138282,138293,DB01072,DB00898,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CCO
138287,138298,DB08899,DB00898,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,CCO
138292,138303,DB08933,DB00898,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CCO
138293,138304,DB04868,DB00898,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CCO
138298,138309,DB01075,DB00898,53,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CCO
138301,138312,DB09068,DB00898,53,validation,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1,CCO
138303,138314,DB01563,DB00898,53,validation,OC(O)C(Cl)(Cl)Cl,CCO
138308,138319,DB09017,DB00898,53,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,CCO
138313,138324,DB00557,DB00898,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCO
138317,138328,DB00734,DB00898,53,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,CCO
138318,138329,DB00737,DB00898,53,validation,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1,CCO
138326,138337,DB00486,DB00898,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CCO
138335,138346,DB06153,DB00898,53,validation,CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2,CCO
138348,138359,DB00961,DB00898,53,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CCO
138350,138361,DB08922,DB00898,53,validation,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O,CCO
138355,138366,DB00527,DB00898,53,validation,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,CCO
138360,138371,DB09286,DB00898,53,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,CCO
138366,138377,DB09071,DB00898,53,validation,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1,CCO
138384,138395,DB00906,DB00898,53,validation,CC1=C(SC=C1)C(=CCCN1CCC[C@H](C1)C(O)=O)C1=C(C)C=CS1,CCO
138387,138398,DB09224,DB00898,53,validation,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1,CCO
138388,138399,DB00750,DB00898,53,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,CCO
138389,138400,DB01224,DB00898,53,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,CCO
138392,138403,DB06738,DB00898,53,validation,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1,CCO
138395,138406,DB06288,DB00898,53,validation,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC,CCO
138399,138410,DB01106,DB00898,53,validation,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1,CCO
138407,138418,DB01239,DB00898,53,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,CCO
138412,138423,DB01624,DB00898,53,validation,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CCO
138414,138425,DB00490,DB00898,53,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,CCO
138415,138426,DB00909,DB00898,53,validation,NS(=O)(=O)CC1=NOC2=CC=CC=C12,CCO
138423,138434,DB00985,DB00898,53,validation,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CCO
138424,138435,DB00298,DB00898,53,validation,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1,CCO
138426,138437,DB00296,DB00898,53,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CCO
138428,138439,DB08910,DB00898,53,validation,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O,CCO
138429,138440,DB00818,DB00898,53,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CCO
138430,138441,DB01356,DB00898,53,validation,[Li+],CCO
138431,138442,DB00813,DB00898,53,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,CCO
138432,138443,DB04946,DB00898,53,validation,COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O,CCO
138440,138451,DB00391,DB00898,53,validation,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O,CCO
138442,138453,DB01623,DB00898,53,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,CCO
138445,138456,DB01587,DB00898,53,validation,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1,CCO
138456,138467,DB00455,DB00898,53,validation,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2,CCO
138458,138469,DB01002,DB00898,53,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CCO
138481,138492,DB00690,DB00898,53,validation,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CCO
138504,138515,DB00822,DB00898,25,validation,CCN(CC)C(=S)SSC(=S)N(CC)CC,CCO
138509,138520,DB00911,DB00898,25,validation,CCS(=O)(=O)CCN1C(C)=NC=C1[N+]([O-])=O,CCO
138522,138533,DB01154,DB09034,53,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138524,138535,DB01320,DB09034,53,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138528,138539,DB00312,DB09034,53,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138533,138544,DB01351,DB09034,53,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138535,138546,DB00474,DB09034,53,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138539,138550,DB01437,DB09034,53,validation,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138552,138563,DB00208,DB09034,9,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138556,138567,DB00726,DB09034,53,validation,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138559,138570,DB00540,DB09034,53,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138560,138571,DB01142,DB09034,53,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138564,138575,DB01242,DB09034,53,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138569,138580,DB00619,DB09034,9,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138572,138583,DB00285,DB09034,9,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138576,138587,DB00203,DB09034,9,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138577,138588,DB00484,DB09034,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138582,138593,DB08865,DB09034,9,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138584,138595,DB00582,DB09034,9,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138586,138597,DB09074,DB09034,9,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138588,138599,DB00257,DB09034,9,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138597,138608,DB00289,DB09034,9,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138605,138616,DB09054,DB09034,9,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138606,138617,DB01072,DB09034,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138608,138619,DB00872,DB09034,9,validation,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138612,138623,DB00283,DB09034,53,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138625,138636,DB00656,DB09034,53,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138630,138641,DB01563,DB09034,53,validation,OC(O)C(Cl)(Cl)Cl,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138632,138643,DB09128,DB09034,53,validation,O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138638,138649,DB01028,DB09034,53,validation,COC(F)(F)C(Cl)Cl,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138640,138651,DB00470,DB09034,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138647,138658,DB01041,DB09034,53,validation,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138654,138665,DB09072,DB09034,53,validation,[Na+].OCCCC([O-])=O,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138657,138668,DB08872,DB09034,53,validation,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138661,138672,DB00334,DB09034,53,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138662,138673,DB00402,DB09034,53,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138669,138680,DB08987,DB09034,53,validation,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138671,138682,DB05246,DB09034,53,validation,CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138673,138684,DB00405,DB09034,53,validation,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138674,138685,DB00404,DB09034,53,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138678,138689,DB00961,DB09034,53,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138694,138705,DB04841,DB09034,53,validation,FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138704,138715,DB06216,DB09034,53,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138718,138729,DB00750,DB09034,53,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138725,138736,DB06288,DB09034,53,validation,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138727,138738,DB00875,DB09034,53,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138730,138741,DB01100,DB09034,53,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138738,138749,DB01239,DB09034,53,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138740,138751,DB00679,DB09034,53,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138748,138759,DB00909,DB09034,53,validation,NS(=O)(=O)CC1=NOC2=CC=CC=C12,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138760,138771,DB06770,DB09034,53,validation,OCC1=CC=CC=C1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138770,138781,DB09225,DB09034,53,validation,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138774,138785,DB09345,DB09034,53,validation,CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138775,138786,DB08815,DB09034,53,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138781,138792,DB01587,DB09034,53,validation,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138785,138796,DB00950,DB09034,53,validation,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138786,138797,DB01433,DB09034,53,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138787,138798,DB13025,DB09034,53,validation,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138794,138805,DB01002,DB09034,53,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138796,138807,DB11609,DB09034,53,validation,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138806,138817,DB00427,DB09034,53,validation,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138815,138826,DB00980,DB09034,53,validation,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138816,138827,DB09009,DB09034,53,validation,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138818,138829,DB00690,DB09034,53,validation,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138821,138832,DB00748,DB09034,53,validation,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138822,138833,DB00829,DB09034,53,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138829,138840,DB09048,DB09034,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,[H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
138831,138842,DB01247,DB00413,25,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138834,138845,DB00752,DB00413,77,validation,NC1CC1C1=CC=CC=C1,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138842,138853,DB00312,DB00413,77,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138845,138856,DB00418,DB00413,77,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138846,138857,DB00474,DB00413,77,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138849,138860,DB01437,DB00413,77,validation,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138867,138878,DB01151,DB00413,77,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138868,138879,DB01242,DB00413,77,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138875,138886,DB01580,DB00413,77,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138879,138890,DB00246,DB00413,77,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138882,138893,DB04953,DB00413,77,validation,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138885,138896,DB01156,DB00413,9,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138887,138898,DB00349,DB00413,77,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138890,138901,DB00477,DB00413,77,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138897,138908,DB06204,DB00413,77,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138899,138910,DB08883,DB00413,77,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138900,138911,DB01563,DB00413,77,validation,OC(O)C(Cl)(Cl)Cl,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138901,138912,DB01440,DB00413,77,validation,OCCCC([O-])=O,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138905,138916,DB09017,DB00413,77,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138906,138917,DB00611,DB00413,77,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138907,138918,DB01028,DB00413,77,validation,COC(F)(F)C(Cl)Cl,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138911,138922,DB06716,DB00413,77,validation,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138913,138924,DB00734,DB00413,77,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138924,138935,DB00892,DB00413,77,validation,CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138932,138943,DB01219,DB00413,77,validation,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138934,138945,DB01452,DB00413,77,validation,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138938,138949,DB00934,DB00413,77,validation,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138943,138954,DB00409,DB00413,77,validation,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138947,138958,DB00295,DB00413,77,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138948,138959,DB08922,DB00413,77,validation,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138949,138960,DB00593,DB00413,77,validation,CCC1(C)CC(=O)NC1=O,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138958,138969,DB09286,DB00413,77,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138963,138974,DB01235,DB00413,77,validation,N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138966,138977,DB00341,DB00413,77,validation,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138968,138979,DB00433,DB00413,77,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138970,138981,DB00206,DB00413,77,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138979,138990,DB01353,DB00413,77,validation,CCCCC1(CC)C(=O)NC(=O)NC1=O,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138981,138992,DB00721,DB00413,77,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138990,139001,DB06738,DB00413,77,validation,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138993,139004,DB06288,DB00413,77,validation,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
138998,139009,DB01100,DB00413,77,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
139008,139019,DB00679,DB00413,77,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
139010,139021,DB00628,DB00413,77,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
139011,139022,DB01192,DB00413,77,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
139013,139024,DB01198,DB00413,77,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
139015,139026,DB00490,DB00413,77,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
139016,139027,DB00909,DB00413,77,validation,NS(=O)(=O)CC1=NOC2=CC=CC=C12,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
139018,139029,DB00904,DB00413,77,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
139019,139030,DB01202,DB00413,77,validation,CC[C@H](N1CCCC1=O)C(N)=O,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
139026,139037,DB00297,DB00413,77,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
139027,139038,DB00296,DB00413,77,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
139035,139046,DB00425,DB00413,77,validation,CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
139039,139050,DB00645,DB00413,77,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
139062,139073,DB00323,DB00413,77,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
139064,139075,DB00633,DB00413,77,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
139065,139076,DB00647,DB00413,77,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
139067,139078,DB01614,DB00413,77,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
139072,139083,DB09166,DB00413,77,validation,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
139080,139091,DB00854,DB00413,77,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
139098,139109,DB00714,DB00413,25,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
139102,139113,DB01054,DB00413,25,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
139112,139123,DB09477,DB00413,25,validation,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
139123,139134,DB09220,DB00413,66,validation,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1,CCCN[C@H]1CCC2=C(C1)SC(N)=N2
139126,139137,DB00967,DB01219,25,validation,ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139128,139139,DB00752,DB01219,25,validation,NC1CC1C1=CC=CC=C1,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139164,139175,DB01017,DB01219,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139172,139183,DB01151,DB01219,25,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139177,139188,DB00619,DB01219,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139179,139190,DB00230,DB01219,13,validation,CC(C)C[C@H](CN)CC(O)=O,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139185,139196,DB00484,DB01219,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139195,139206,DB12332,DB01219,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139198,139209,DB01026,DB01219,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139203,139214,DB05521,DB01219,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139204,139215,DB00625,DB01219,25,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139205,139216,DB00289,DB01219,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139208,139219,DB00270,DB01219,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139209,139220,DB00224,DB01219,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139216,139227,DB00091,DB01219,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139224,139235,DB08933,DB01219,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139226,139237,DB00477,DB01219,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139239,139250,DB09017,DB01219,25,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139241,139252,DB01028,DB01219,25,validation,COC(F)(F)C(Cl)Cl,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139244,139255,DB00557,DB01219,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139250,139261,DB01595,DB01219,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139251,139262,DB00653,DB01219,53,validation,[Mg++].[O-]S([O-])(=O)=O,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139254,139265,DB01466,DB01219,25,validation,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139260,139271,DB09085,DB01219,25,validation,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139268,139279,DB08987,DB01219,25,validation,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139271,139282,DB00405,DB01219,25,validation,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139275,139286,DB01558,DB01219,25,validation,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139276,139287,DB00961,DB01219,25,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139281,139292,DB00801,DB01219,25,validation,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139282,139293,DB00802,DB01219,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139286,139297,DB00313,DB01219,25,validation,CCCC(CCC)C(O)=O,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139288,139299,DB00423,DB01219,25,validation,COC1=CC=CC=C1OCC(O)COC(N)=O,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139295,139306,DB00835,DB01219,25,validation,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139296,139307,DB00206,DB01219,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139297,139308,DB06594,DB01219,25,validation,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139298,139309,DB06216,DB01219,25,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139305,139316,DB01353,DB01219,25,validation,CCCCC1(CC)C(=O)NC(=O)NC1=O,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139311,139322,DB09224,DB01219,25,validation,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139312,139323,DB00750,DB01219,25,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139315,139326,DB00292,DB01219,25,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139323,139334,DB01100,DB01219,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139328,139339,DB09342,DB01219,25,validation,CCCOC1=CC(N)=CC=C1C(=O)OCCN(CC)CC,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139334,139345,DB00628,DB01219,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139352,139363,DB06770,DB01219,25,validation,OCC1=CC=CC=C1,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139353,139364,DB00818,DB01219,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139355,139366,DB00813,DB01219,25,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139356,139367,DB13872,DB01219,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139360,139371,DB00575,DB01219,25,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139370,139381,DB01589,DB01219,25,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139373,139384,DB01433,DB01219,25,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139378,139389,DB00555,DB01219,25,validation,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139380,139391,DB00454,DB01219,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139388,139399,DB00475,DB01219,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139393,139404,DB00427,DB01219,25,validation,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139398,139409,DB00949,DB01219,25,validation,NC(=O)OCC(COC(N)=O)C1=CC=CC=C1,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139399,139410,DB06144,DB01219,25,validation,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139408,139419,DB01159,DB01219,25,validation,FC(F)(F)C(Cl)Br,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139414,139425,DB09073,DB01219,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139418,139429,DB08820,DB01219,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
139429,139440,DB00252,DB00980,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139432,139443,DB01320,DB00980,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139434,139445,DB00794,DB00980,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139437,139448,DB00238,DB00980,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139445,139456,DB00474,DB00980,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139463,139474,DB08880,DB00980,8,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139466,139477,DB00472,DB00980,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139476,139487,DB00458,DB00980,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139479,139490,DB00501,DB00980,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139487,139498,DB00285,DB00980,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139488,139499,DB01580,DB00980,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139493,139504,DB00196,DB00980,9,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139500,139511,DB01167,DB00980,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139503,139514,DB00257,DB00980,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139505,139516,DB01026,DB00980,9,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139511,139522,DB05521,DB00980,9,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139521,139532,DB00976,DB00980,9,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139524,139535,DB06636,DB00980,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139530,139541,DB00736,DB00980,5,validation,COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139531,139542,DB00622,DB00980,9,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139537,139548,DB08873,DB00980,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139539,139550,DB00363,DB00980,25,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139561,139572,DB00241,DB00980,25,validation,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139564,139575,DB01028,DB00980,25,validation,COC(F)(F)C(Cl)Cl,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139565,139576,DB00660,DB00980,25,validation,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139567,139578,DB00557,DB00980,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139575,139586,DB01189,DB00980,25,validation,FC(F)OC(F)C(F)(F)F,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139590,139601,DB08987,DB00980,25,validation,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139594,139605,DB00409,DB00980,25,validation,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139604,139615,DB00527,DB00980,25,validation,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139608,139619,DB09286,DB00980,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139609,139620,DB00423,DB00980,25,validation,COC1=CC=CC=C1OCC(O)COC(N)=O,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139632,139643,DB09224,DB00980,25,validation,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139636,139647,DB00292,DB00980,25,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139638,139649,DB00899,DB00980,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139639,139650,DB00652,DB00980,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139640,139651,DB06288,DB00980,25,validation,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139643,139654,DB01065,DB00980,25,validation,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139644,139655,DB01100,DB00980,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139646,139657,DB01227,DB00980,25,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139652,139663,DB00679,DB00980,25,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139654,139665,DB00628,DB00980,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139659,139670,DB00490,DB00980,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139663,139674,DB00996,DB00980,25,validation,NCC1(CC(O)=O)CCCCC1,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139675,139686,DB09225,DB00980,25,validation,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139682,139693,DB00395,DB00980,25,validation,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139686,139697,DB01588,DB00980,25,validation,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139689,139700,DB00950,DB00980,25,validation,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139691,139702,DB13025,DB00980,25,validation,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139693,139704,DB00844,DB00980,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139696,139707,DB00455,DB00980,25,validation,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139704,139715,DB01614,DB00980,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139707,139718,DB01086,DB00980,25,validation,CCOC(=O)C1=CC=C(N)C=C1,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139714,139725,DB00228,DB00980,25,validation,FC(F)OC(F)(F)C(F)Cl,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139715,139726,DB00949,DB00980,25,validation,NC(=O)OCC(COC(N)=O)C1=CC=CC=C1,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139732,139743,DB00379,DB00980,9,validation,CC(N)COC1=C(C)C=CC=C1C,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139735,139746,DB00300,DB00980,5,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139736,139747,DB00277,DB00980,5,validation,CN1C2=C(NC=N2)C(=O)N(C)C1=O,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2
139748,139759,DB00614,DB00715,78,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139749,139760,DB09245,DB00715,78,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139753,139764,DB01154,DB00715,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139755,139766,DB00794,DB00715,25,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139759,139770,DB00418,DB00715,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139765,139776,DB00754,DB00715,25,validation,CCN1C(=O)NC(C1=O)C1=CC=CC=C1,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139769,139780,DB00501,DB00715,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139772,139783,DB00484,DB00715,25,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139781,139792,DB09065,DB00715,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139782,139793,DB04953,DB00715,25,validation,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139785,139796,DB00268,DB00715,5,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139790,139801,DB05812,DB00715,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139795,139806,DB00857,DB00715,5,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139800,139811,DB12532,DB00715,25,validation,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139814,139825,DB09072,DB00715,25,validation,[Na+].OCCCC([O-])=O,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139818,139829,DB00508,DB00715,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139828,139839,DB05246,DB00715,25,validation,CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139829,139840,DB00405,DB00715,25,validation,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139830,139841,DB00404,DB00715,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139843,139854,DB00434,DB00715,12,validation,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139845,139856,DB00897,DB00715,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139850,139861,DB01353,DB00715,25,validation,CCCCC1(CC)C(=O)NC(=O)NC1=O,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139857,139868,DB00652,DB00715,78,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139860,139871,DB01106,DB00715,25,validation,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139861,139872,DB01227,DB00715,78,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139874,139885,DB00186,DB00715,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139878,139889,DB08910,DB00715,25,validation,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139881,139892,DB13872,DB00715,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139882,139893,DB00645,DB00715,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139889,139900,DB01589,DB00715,25,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139893,139904,DB00844,DB00715,78,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139900,139911,DB01614,DB00715,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139902,139913,DB00771,DB00715,25,validation,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139919,139930,DB00696,DB00715,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139922,139933,DB00669,DB00715,25,validation,CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139928,139939,DB09042,DB00715,78,validation,CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1
139933,139944,DB01037,DB00476,73,validation,C[C@H](CC1=CC=CC=C1)N(C)CC#C,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
139936,139947,DB09244,DB00476,78,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
139939,139950,DB00614,DB00476,78,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
139943,139954,DB09245,DB00476,78,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
139946,139957,DB00252,DB00476,25,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
139955,139966,DB00418,DB00476,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
139964,139975,DB00706,DB00476,73,validation,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
139981,139992,DB00176,DB00476,9,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
139987,139998,DB00230,DB00476,25,validation,CC(C)C[C@H](CN)CC(O)=O,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
139992,140003,DB00335,DB00476,73,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
139994,140005,DB01193,DB00476,73,validation,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
139997,140008,DB01210,DB00476,73,validation,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140002,140013,DB00373,DB00476,73,validation,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140017,140028,DB01264,DB00476,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140027,140038,DB00268,DB00476,73,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140029,140040,DB00283,DB00476,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140035,140046,DB00477,DB00476,73,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140041,140052,DB00503,DB00476,9,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140045,140056,DB00857,DB00476,9,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140051,140062,DB08883,DB00476,25,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140056,140067,DB09017,DB00476,25,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140062,140073,DB00737,DB00476,25,validation,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140063,140074,DB01041,DB00476,73,validation,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140067,140078,DB01068,DB00476,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140072,140083,DB09085,DB00476,25,validation,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140080,140091,DB05246,DB00476,25,validation,CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140082,140093,DB00404,DB00476,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140084,140095,DB00961,DB00476,25,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140086,140097,DB00593,DB00476,25,validation,CCC1(C)CC(=O)NC1=O,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140090,140101,DB00527,DB00476,25,validation,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140103,140114,DB13323,DB00476,25,validation,ClC=C(Cl)Cl,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140106,140117,DB00237,DB00476,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140107,140118,DB01353,DB00476,25,validation,CCCCC1(CC)C(=O)NC(=O)NC1=O,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140116,140127,DB00899,DB00476,73,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140120,140131,DB01106,DB00476,25,validation,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140123,140134,DB01221,DB00476,25,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140127,140138,DB01238,DB00476,25,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140142,140153,DB00297,DB00476,73,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140143,140154,DB00296,DB00476,73,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140153,140164,DB09345,DB00476,25,validation,CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140155,140166,DB01176,DB00476,25,validation,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140161,140172,DB01433,DB00476,78,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140168,140179,DB11609,DB00476,78,validation,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140172,140183,DB00771,DB00476,25,validation,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140173,140184,DB09166,DB00476,25,validation,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140176,140187,DB01081,DB00476,78,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140182,140193,DB09009,DB00476,25,validation,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140186,140197,DB01080,DB00476,25,validation,NC(CCC(O)=O)C=C,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140214,140225,DB09227,DB00476,73,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140217,140228,DB01115,DB00476,73,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140224,140235,DB01023,DB00476,73,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140230,140241,DB00966,DB00476,73,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140241,140252,DB00742,DB00476,73,validation,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140251,140262,DB00876,DB00476,73,validation,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140259,140270,DB00925,DB00476,73,validation,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140263,140274,DB00700,DB00476,73,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140264,140275,DB05271,DB00476,73,validation,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140268,140279,DB01197,DB00476,73,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140274,140285,DB00692,DB00476,73,validation,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140285,140296,DB06290,DB00476,5,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140289,140300,DB06684,DB00476,25,validation,NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140290,140301,DB00150,DB00476,78,validation,N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140300,140311,DB09330,DB00476,8,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
140306,140317,DB09244,DB00472,78,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140307,140318,DB00614,DB00472,78,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140310,140321,DB09245,DB00472,78,validation,CC1=CC(=CC=C1)N1CC(CO)OC1=O,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140317,140328,DB00794,DB00472,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140318,140329,DB01174,DB00472,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140320,140331,DB00238,DB00472,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140335,140346,DB00254,DB00472,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140346,140357,DB00208,DB00472,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140347,140358,DB08880,DB00472,8,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140356,140367,DB00715,DB00472,75,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140360,140371,DB00398,DB00472,75,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140373,140384,DB00484,DB00472,25,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140375,140386,DB01319,DB00472,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140376,140387,DB00220,DB00472,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140378,140389,DB00648,DB00472,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140386,140397,DB00213,DB00472,5,validation,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140388,140399,DB00625,DB00472,5,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140389,140400,DB06595,DB00472,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140394,140405,DB00270,DB00472,75,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140398,140409,DB04953,DB00472,75,validation,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140402,140413,DB06636,DB00472,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140410,140421,DB00736,DB00472,5,validation,COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140418,140429,DB01232,DB00472,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140424,140435,DB00338,DB00472,5,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140425,140436,DB00169,DB00472,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140429,140440,DB00503,DB00472,75,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140445,140456,DB06690,DB00472,25,validation,[O-][N+]#N,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140450,140461,DB01189,DB00472,75,validation,FC(F)OC(F)C(F)(F)F,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140454,140465,DB00892,DB00472,25,validation,CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140456,140467,DB00508,DB00472,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140457,140468,DB09085,DB00472,25,validation,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140462,140473,DB01219,DB00472,25,validation,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140464,140475,DB01452,DB00472,78,validation,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140471,140482,DB00593,DB00472,25,validation,CCC1(C)CC(=O)NC1=O,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140477,140488,DB00423,DB00472,25,validation,COC1=CC=CC=C1OCC(O)COC(N)=O,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140482,140493,DB00897,DB00472,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140488,140499,DB00721,DB00472,25,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140491,140502,DB00750,DB00472,25,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140492,140503,DB00292,DB00472,25,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140494,140505,DB00652,DB00472,78,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140508,140519,DB01202,DB00472,25,validation,CC[C@H](N1CCCC1=O)C(N)=O,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140512,140523,DB00181,DB00472,25,validation,NCC(CC(O)=O)C1=CC=C(Cl)C=C1,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140523,140534,DB01623,DB00472,75,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140525,140536,DB01587,DB00472,25,validation,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140541,140552,DB09166,DB00472,25,validation,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140542,140553,DB00427,DB00472,25,validation,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140544,140555,DB01081,DB00472,78,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140546,140557,DB00228,DB00472,25,validation,FC(F)OC(F)(F)C(F)Cl,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140548,140559,DB00854,DB00472,78,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140549,140560,DB09009,DB00472,25,validation,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140555,140566,DB09118,DB00472,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140562,140573,DB06825,DB00472,75,validation,CC(C)C[C@H](NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140565,140576,DB00916,DB00472,75,validation,CC1=NC=C(N1CCO)[N+]([O-])=O,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140567,140578,DB00691,DB00472,75,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140576,140587,DB00440,DB00472,75,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140583,140594,DB00714,DB00472,75,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140584,140595,DB09078,DB00472,75,validation,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140590,140601,DB06402,DB00472,75,validation,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140591,140602,DB00938,DB00472,75,validation,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140596,140607,DB00204,DB00472,31,validation,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140599,140610,DB00177,DB00472,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140614,140625,DB00150,DB00472,78,validation,N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140618,140629,DB00765,DB00472,25,validation,C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140623,140634,DB02703,DB00472,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140628,140639,DB04839,DB00472,8,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
140636,140647,DB01154,DB09071,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140647,140658,DB00418,DB09071,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140652,140663,DB01437,DB09071,25,validation,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140653,140664,DB01601,DB09071,9,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140656,140667,DB00924,DB09071,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140658,140669,DB00321,DB09071,25,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140672,140683,DB00588,DB09071,25,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140683,140694,DB01167,DB09071,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140692,140703,DB00224,DB09071,9,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140696,140707,DB09054,DB09071,9,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140698,140709,DB00283,DB09071,25,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140701,140712,DB08899,DB09071,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140704,140715,DB01232,DB09071,9,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140705,140716,DB00363,DB09071,25,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140708,140719,DB01075,DB09071,25,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140716,140727,DB12532,DB09071,25,validation,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140718,140729,DB00241,DB09071,25,validation,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140719,140730,DB09017,DB09071,25,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140722,140733,DB00660,DB09071,25,validation,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140727,140738,DB00450,DB09071,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140741,140752,DB09085,DB09071,25,validation,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140746,140757,DB01219,DB09071,25,validation,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140758,140769,DB00408,DB09071,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140760,140771,DB00961,DB09071,25,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140762,140773,DB08922,DB09071,25,validation,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140764,140775,DB00807,DB09071,25,validation,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140772,140783,DB09286,DB09071,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140775,140786,DB00371,DB09071,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140790,140801,DB01215,DB09071,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140795,140806,DB00906,DB09071,25,validation,CC1=C(SC=C1)C(=CCCN1CCC[C@H](C1)C(O)=O)C1=C(C)C=CS1,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140812,140823,DB01227,DB09071,25,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140818,140829,DB01239,DB09071,25,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140829,140840,DB00907,DB09071,25,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140832,140843,DB00996,DB09071,25,validation,NCC1(CC(O)=O)CCCCC1,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140849,140860,DB00645,DB09071,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140851,140862,DB00575,DB09071,25,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140854,140865,DB00391,DB09071,25,validation,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140871,140882,DB00454,DB09071,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140874,140885,DB11609,DB09071,25,validation,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140875,140886,DB00633,DB09071,25,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140880,140891,DB00356,DB09071,25,validation,ClC1=CC2=C(OC(=O)N2)C=C1,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140882,140893,DB00771,DB09071,25,validation,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140886,140897,DB01081,DB09071,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140897,140908,DB01080,DB09071,25,validation,NC(CCC(O)=O)C=C,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140900,140911,DB01501,DB09071,25,validation,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
140909,140920,DB00615,DB08910,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
140916,140927,DB01174,DB08910,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
140917,140928,DB00312,DB08910,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
140920,140931,DB00673,DB08910,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
140926,140937,DB09280,DB08910,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
140940,140951,DB00768,DB08910,25,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
140950,140961,DB00543,DB08910,25,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
140953,140964,DB00227,DB08910,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
140958,140969,DB00458,DB08910,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
140959,140970,DB00588,DB08910,25,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
140961,140972,DB00193,DB08910,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
140966,140977,DB01580,DB08910,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
140967,140978,DB00834,DB08910,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
140971,140982,DB00196,DB08910,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
140973,140984,DB01319,DB08910,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
140978,140989,DB01167,DB08910,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
140985,140996,DB00502,DB08910,25,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
140987,140998,DB04855,DB08910,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
140989,141000,DB00625,DB08910,25,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
140996,141007,DB09065,DB08910,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
140997,141008,DB00976,DB08910,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141003,141014,DB00091,DB08910,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141012,141023,DB04868,DB08910,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141018,141029,DB09198,DB08910,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141019,141030,DB00207,DB08910,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141020,141031,DB00656,DB08910,25,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141022,141033,DB00366,DB08910,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141027,141038,DB01440,DB08910,25,validation,OCCCC([O-])=O,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141032,141043,DB01028,DB08910,25,validation,COC(F)(F)C(Cl)Cl,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141033,141044,DB00660,DB08910,25,validation,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141037,141048,DB06716,DB08910,25,validation,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141040,141051,DB00737,DB08910,25,validation,CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141042,141053,DB00653,DB08910,53,validation,[Mg++].[O-]S([O-])(=O)=O,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141046,141057,DB01068,DB08910,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141055,141066,DB00402,DB08910,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141059,141070,DB01452,DB08910,25,validation,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141068,141079,DB00409,DB08910,25,validation,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141070,141081,DB01558,DB08910,25,validation,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141072,141083,DB00295,DB08910,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141074,141085,DB00593,DB08910,25,validation,CCC1(C)CC(=O)NC1=O,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141075,141086,DB00807,DB08910,25,validation,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141081,141092,DB00318,DB08910,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141083,141094,DB09286,DB08910,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141084,141095,DB00423,DB08910,25,validation,COC1=CC=CC=C1OCC(O)COC(N)=O,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141085,141096,DB00327,DB08910,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141086,141097,DB00371,DB08910,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141090,141101,DB00341,DB08910,25,validation,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141096,141107,DB06216,DB08910,25,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141100,141111,DB00708,DB08910,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141103,141114,DB01353,DB08910,25,validation,CCCCC1(CC)C(=O)NC(=O)NC1=O,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141111,141122,DB01224,DB08910,25,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141118,141129,DB01178,DB08910,25,validation,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141131,141142,DB00679,DB08910,25,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141138,141149,DB00490,DB08910,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141141,141152,DB00904,DB08910,25,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141147,141158,DB00985,DB08910,25,validation,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141159,141170,DB00645,DB08910,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141163,141174,DB08815,DB08910,25,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141164,141175,DB00391,DB08910,25,validation,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141169,141180,DB01587,DB08910,25,validation,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141176,141187,DB00962,DB08910,25,validation,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141178,141189,DB01618,DB08910,25,validation,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141180,141191,DB00455,DB08910,25,validation,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141182,141193,DB01002,DB08910,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141190,141201,DB00356,DB08910,25,validation,ClC1=CC2=C(OC(=O)N2)C=C1,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141192,141203,DB00771,DB08910,25,validation,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141202,141213,DB01621,DB08910,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141203,141214,DB00980,DB08910,25,validation,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141213,141224,DB08912,DB08910,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141234,141245,DB01078,DB08910,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141239,141250,DB01609,DB08910,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
141244,141255,DB01154,DB01501,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141245,141256,DB01320,DB01501,25,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141249,141260,DB00312,DB01501,25,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141253,141264,DB00474,DB01501,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141254,141265,DB01355,DB01501,25,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141259,141270,DB00321,DB01501,25,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141268,141279,DB01142,DB01501,25,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141273,141284,DB00588,DB01501,25,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141282,141293,DB00283,DB01501,25,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141284,141295,DB00273,DB01501,25,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141287,141298,DB00420,DB01501,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141297,141308,DB00241,DB01501,25,validation,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141303,141314,DB00557,DB01501,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141304,141315,DB06690,DB01501,25,validation,[O-][N+]#N,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141311,141322,DB01189,DB01501,25,validation,FC(F)OC(F)C(F)(F)F,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141314,141325,DB01068,DB01501,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141315,141326,DB09072,DB01501,53,validation,[Na+].OCCCC([O-])=O,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141317,141328,DB00892,DB01501,25,validation,CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141318,141329,DB00508,DB01501,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141331,141342,DB00405,DB01501,25,validation,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141334,141345,DB00408,DB01501,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141336,141347,DB00961,DB01501,25,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141345,141356,DB00318,DB01501,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141352,141363,DB00850,DB01501,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141355,141366,DB00433,DB01501,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141362,141373,DB13323,DB01501,25,validation,ClC=C(Cl)Cl,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141363,141374,DB00708,DB01501,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141366,141377,DB01353,DB01501,25,validation,CCCCC1(CC)C(=O)NC(=O)NC1=O,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141373,141384,DB00750,DB01501,25,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141375,141386,DB01267,DB01501,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141395,141406,DB00628,DB01501,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141397,141408,DB01624,DB01501,25,validation,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141402,141413,DB00907,DB01501,25,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141404,141415,DB01202,DB01501,25,validation,CC[C@H](N1CCCC1=O)C(N)=O,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141407,141418,DB00186,DB01501,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141408,141419,DB00181,DB01501,25,validation,NCC(CC(O)=O)C1=CC=C(Cl)C=C1,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141418,141429,DB09225,DB01501,25,validation,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141426,141437,DB01623,DB01501,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141427,141438,DB01176,DB01501,25,validation,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141428,141439,DB01615,DB01501,25,validation,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141433,141444,DB00950,DB01501,25,validation,CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141434,141445,DB01433,DB01501,25,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141436,141447,DB00962,DB01501,25,validation,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141442,141453,DB01002,DB01501,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141447,141458,DB00497,DB01501,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141448,141459,DB01614,DB01501,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141456,141467,DB01081,DB01501,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141460,141471,DB06144,DB01501,25,validation,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141464,141475,DB00690,DB01501,25,validation,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
141474,141485,DB00614,DB00285,78,validation,[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141480,141491,DB01045,DB00285,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141487,141498,DB00673,DB00285,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141490,141501,DB00474,DB00285,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141494,141505,DB01601,DB00285,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141495,141506,DB00705,DB00285,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141498,141509,DB01254,DB00285,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141502,141513,DB00208,DB00285,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141508,141519,DB00715,DB00285,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141519,141530,DB01319,DB00285,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141527,141538,DB01211,DB00285,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141531,141542,DB00289,DB00285,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141532,141543,DB01264,DB00285,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141536,141547,DB00976,DB00285,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141546,141557,DB06413,DB00285,5,validation,NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141548,141559,DB08873,DB00285,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141560,141571,DB12532,DB00285,25,validation,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141561,141572,DB00241,DB00285,25,validation,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141562,141573,DB09017,DB00285,25,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141566,141577,DB06690,DB00285,25,validation,[O-][N+]#N,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141567,141578,DB06716,DB00285,25,validation,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141569,141580,DB01041,DB00285,25,validation,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141570,141581,DB00653,DB00285,25,validation,[Mg++].[O-]S([O-])(=O)=O,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141575,141586,DB08872,DB00285,25,validation,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141583,141594,DB00405,DB00285,25,validation,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141586,141597,DB00801,DB00285,25,validation,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141593,141604,DB00434,DB00285,12,validation,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141596,141607,DB00237,DB00285,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141598,141609,DB00721,DB00285,25,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141603,141614,DB01178,DB00285,25,validation,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141605,141616,DB01106,DB00285,25,validation,C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141609,141620,DB00490,DB00285,78,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141620,141631,DB00645,DB00285,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141621,141632,DB09345,DB00285,25,validation,CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141633,141644,DB00427,DB00285,25,validation,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141634,141645,DB01545,DB00285,25,validation,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141639,141650,DB09117,DB00285,25,validation,CC1OC(C)OC(C)O1,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141645,141656,DB00353,DB00285,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141651,141662,DB01029,DB00285,5,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141652,141663,DB08881,DB00285,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141657,141668,DB00322,DB00285,5,validation,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141659,141670,DB06290,DB00285,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141664,141675,DB00247,DB00285,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141668,141679,DB06717,DB00285,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141670,141681,DB12364,DB00285,26,validation,COC1=CC=C(NC(=O)C2=CC=C(C=C2)C(=N)N(C)C)C(=C1)C(=O)NC1=CC=C(Cl)C=N1,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141672,141683,DB01609,DB00285,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
141683,141694,DB00849,DB08872,25,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141686,141697,DB00474,DB08872,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141689,141700,DB01437,DB08872,25,validation,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141690,141701,DB01069,DB08872,25,validation,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141691,141702,DB00924,DB08872,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141694,141705,DB00768,DB08872,25,validation,CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141698,141709,DB00344,DB08872,25,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141711,141722,DB00333,DB08872,25,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141712,141723,DB00502,DB08872,25,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141716,141727,DB00283,DB08872,25,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141717,141728,DB00349,DB08872,25,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141726,141737,DB09068,DB08872,25,validation,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141730,141741,DB12532,DB08872,25,validation,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141731,141742,DB00241,DB08872,25,validation,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141735,141746,DB00660,DB08872,25,validation,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141738,141749,DB06690,DB08872,25,validation,[O-][N+]#N,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141739,141750,DB06716,DB08872,25,validation,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141745,141756,DB01189,DB08872,25,validation,FC(F)OC(F)C(F)(F)F,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141747,141758,DB01466,DB08872,25,validation,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141753,141764,DB09085,DB08872,25,validation,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141757,141768,DB01209,DB08872,25,validation,[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141768,141779,DB00404,DB08872,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141769,141780,DB00409,DB08872,25,validation,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141772,141783,DB00961,DB08872,25,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141778,141789,DB00802,DB08872,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141780,141791,DB06282,DB08872,25,validation,OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141784,141795,DB09286,DB08872,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141800,141811,DB13323,DB08872,25,validation,ClC=C(Cl)Cl,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141803,141814,DB00237,DB08872,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141804,141815,DB01353,DB08872,25,validation,CCCCC1(CC)C(=O)NC(=O)NC1=O,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141811,141822,DB00750,DB08872,25,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141816,141827,DB00899,DB08872,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141817,141828,DB00652,DB08872,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141819,141830,DB01178,DB08872,25,validation,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141824,141835,DB01227,DB08872,25,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141825,141836,DB04844,DB08872,25,validation,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141832,141843,DB00679,DB08872,25,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141840,141851,DB00909,DB08872,25,validation,NS(=O)(=O)CC1=NOC2=CC=CC=C12,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141846,141857,DB00186,DB08872,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141851,141862,DB00296,DB08872,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141861,141872,DB00645,DB08872,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141869,141880,DB01176,DB08872,25,validation,CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141874,141885,DB00281,DB08872,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141885,141896,DB00323,DB08872,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141894,141905,DB00771,DB08872,25,validation,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141902,141913,DB06144,DB08872,25,validation,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141905,141916,DB00980,DB08872,25,validation,CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141909,141920,DB01080,DB08872,25,validation,NC(CCC(O)=O)C=C,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141910,141921,DB00748,DB08872,25,validation,CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141913,141924,DB01159,DB08872,25,validation,FC(F)(F)C(Cl)Br,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141914,141925,DB06201,DB08872,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
141916,141927,DB00747,DB04908,25,validation,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
141921,141932,DB01045,DB04908,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
141925,141936,DB01174,DB04908,8,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
141926,141937,DB00312,DB04908,8,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
141946,141957,DB00321,DB04908,25,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
141950,141961,DB00446,DB04908,9,validation,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
141951,141962,DB00208,DB04908,9,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
141953,141964,DB00343,DB04908,25,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
141954,141965,DB01017,DB04908,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
141960,141971,DB00227,DB04908,25,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
141975,141986,DB00834,DB04908,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
141976,141987,DB01263,DB04908,9,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
141977,141988,DB00203,DB04908,25,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
141980,141991,DB00333,DB04908,25,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
141995,142006,DB01211,DB04908,9,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
141999,142010,DB04855,DB04908,25,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142001,142012,DB00625,DB04908,25,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142002,142013,DB00603,DB04908,9,validation,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142004,142015,DB01264,DB04908,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142005,142016,DB00188,DB04908,25,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142006,142017,DB00270,DB04908,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142016,142027,DB00199,DB04908,25,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142017,142028,DB00957,DB04908,9,validation,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CC\C(C=C3CC[C@@]21[H])=N/O,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142020,142031,DB00294,DB04908,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H],FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142030,142041,DB00477,DB04908,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142032,142043,DB00320,DB04908,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142039,142050,DB00977,DB04908,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142040,142051,DB00890,DB04908,9,validation,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142049,142060,DB00241,DB04908,25,validation,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142058,142069,DB00450,DB04908,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142071,142082,DB09085,DB04908,25,validation,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142075,142086,DB01209,DB04908,25,validation,[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142076,142087,DB01219,DB04908,25,validation,[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142077,142088,DB01452,DB04908,25,validation,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142084,142095,DB00404,DB04908,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142097,142108,DB00318,DB04908,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142099,142110,DB09286,DB04908,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142109,142120,DB00835,DB04908,25,validation,CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142110,142121,DB00206,DB04908,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142122,142133,DB00906,DB04908,25,validation,CC1=C(SC=C1)C(=CCCN1CCC[C@H](C1)C(O)=O)C1=C(C)C=CS1,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142124,142135,DB01544,DB04908,25,validation,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142125,142136,DB09224,DB04908,25,validation,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142132,142143,DB00652,DB04908,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142141,142152,DB01221,DB04908,25,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142146,142157,DB01238,DB04908,25,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142147,142158,DB00679,DB04908,25,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142149,142160,DB00628,DB04908,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142167,142178,DB06770,DB04908,25,validation,OCC1=CC=CC=C1,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142169,142180,DB00818,DB04908,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142170,142181,DB01356,DB04908,25,validation,[Li+],FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142179,142190,DB00391,DB04908,25,validation,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142192,142203,DB00844,DB04908,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142205,142216,DB00356,DB04908,25,validation,ClC1=CC2=C(OC(=O)N2)C=C1,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142206,142217,DB01086,DB04908,25,validation,CCOC(=O)C1=CC=C(N)C=C1,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142209,142220,DB00427,DB04908,25,validation,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142212,142223,DB00683,DB04908,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142220,142231,DB00690,DB04908,25,validation,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142222,142233,DB01080,DB04908,25,validation,NC(CCC(O)=O)C=C,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142227,142238,DB09118,DB04908,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142228,142239,DB08912,DB04908,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142235,142246,DB02703,DB04908,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142238,142249,DB09330,DB04908,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1
142242,142253,DB00752,DB09118,25,validation,NC1CC1C1=CC=CC=C1,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1
142245,142256,DB01351,DB09118,25,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1
142251,142262,DB08880,DB09118,8,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1
142261,142272,DB00349,DB09118,9,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1
142265,142276,DB00366,DB09118,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1
142268,142279,DB01563,DB09118,25,validation,OC(O)C(Cl)(Cl)Cl,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1
142270,142281,DB12532,DB09118,25,validation,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1
142271,142282,DB00241,DB09118,25,validation,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1
142285,142296,DB00892,DB09118,25,validation,CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1
142288,142299,DB09085,DB09118,25,validation,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1
142299,142310,DB00801,DB09118,25,validation,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1
142300,142311,DB00527,DB09118,25,validation,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1
142303,142314,DB00341,DB09118,25,validation,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1
142305,142316,DB00206,DB09118,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1
142328,142339,DB00996,DB09118,25,validation,NCC1(CC(O)=O)CCCCC1,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1
142330,142341,DB00186,DB09118,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1
142332,142343,DB00985,DB09118,25,validation,CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1
142342,142353,DB01615,DB09118,25,validation,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1
142348,142359,DB00555,DB09118,25,validation,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1
142364,142375,DB00358,DB09118,12,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1
142365,142376,DB00353,DB09118,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1
142367,142378,DB06201,DB09118,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1
142368,142379,DB00247,DB09118,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1
142371,142382,DB01609,DB09118,9,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1
142379,142390,DB00794,DB01113,66,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1
142393,142404,DB01118,DB01113,25,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1
142394,142405,DB00975,DB01113,25,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1
142399,142410,DB01240,DB01113,25,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1
142419,142430,DB00268,DB01113,25,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1
142422,142433,DB00477,DB01113,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1
142426,142437,DB01041,DB01113,25,validation,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1
142432,142443,DB00708,DB01113,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1
142441,142452,DB00575,DB01113,25,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1
142445,142456,DB00697,DB01113,25,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1
142453,142464,DB01169,DB01113,25,validation,O=[As]O[As]=O,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1
142458,142469,DB00232,DB01113,25,validation,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1
142459,142470,DB00436,DB01113,25,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1
142462,142473,DB09227,DB01113,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1
142465,142476,DB01054,DB01113,25,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1
142467,142478,DB09236,DB01113,25,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1
142476,142487,DB00966,DB01113,25,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1
142483,142494,DB00742,DB01113,25,validation,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1
142484,142495,DB09112,DB01113,25,validation,ON=O,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1
142485,142496,DB00964,DB01113,25,validation,NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1
142487,142498,DB00883,DB01113,25,validation,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1
142488,142499,DB00722,DB01113,25,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1
142491,142502,DB00584,DB01113,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1
142494,142505,DB01229,DB01113,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1
142497,142508,DB01143,DB01113,25,validation,NCCCNCCSP(O)(O)=O,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1
142498,142509,DB00177,DB01113,25,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1
142504,142515,DB00800,DB01113,25,validation,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1
142511,142522,DB00678,DB01113,25,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1
142521,142532,DB01247,DB00703,25,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142526,142537,DB01154,DB00703,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142531,142542,DB00418,DB00703,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142532,142543,DB00474,DB00703,66,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142533,142544,DB01355,DB00703,66,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142537,142548,DB00706,DB00703,25,validation,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142543,142554,DB09543,DB00703,25,validation,COC(=O)C1=CC=CC=C1O,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142557,142568,DB00193,DB00703,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142560,142571,DB00335,DB00703,25,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142562,142573,DB00489,DB00703,25,validation,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142571,142582,DB00188,DB00703,25,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142572,142583,DB00270,DB00703,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142575,142586,DB00268,DB00703,25,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142579,142590,DB00320,DB00703,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142599,142610,DB06738,DB00703,25,validation,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142604,142615,DB01238,DB00703,66,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142607,142618,DB00296,DB00703,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142608,142619,DB00818,DB00703,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142612,142623,DB00844,DB00703,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142623,142634,DB01159,DB00703,25,validation,FC(F)(F)C(Cl)Br,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142624,142635,DB00214,DB00703,25,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142627,142638,DB00248,DB00703,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142629,142640,DB01253,DB00703,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142633,142644,DB00774,DB00703,25,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142634,142645,DB00232,DB00703,25,validation,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142644,142655,DB09235,DB00703,25,validation,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142648,142659,DB04948,DB00703,25,validation,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142649,142660,DB09242,DB00703,25,validation,COC1=NC(C)=NC(Cl)=C1NC1=NCCN1,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142654,142665,DB00275,DB00703,25,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142656,142667,DB09112,DB00703,25,validation,ON=O,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142662,142673,DB01229,DB00703,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142665,142676,DB01143,DB00703,25,validation,NCCCNCCSP(O)(O)=O,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142670,142681,DB05271,DB00703,25,validation,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142671,142682,DB09279,DB00703,25,validation,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142673,142684,DB00492,DB00703,25,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142675,142686,DB00519,DB00703,25,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142679,142690,DB00435,DB00703,25,validation,[N]=O,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142681,142692,DB00542,DB00703,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142683,142694,DB00589,DB00703,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
142688,142699,DB01247,DB00883,25,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142694,142705,DB00252,DB00883,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142701,142712,DB00312,DB00883,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142702,142713,DB00238,DB00883,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142705,142716,DB00849,DB00883,66,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142706,142717,DB01351,DB00883,66,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142711,142722,DB01355,DB00883,66,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142731,142742,DB01242,DB00883,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142734,142745,DB00619,DB00883,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142742,142753,DB00285,DB00883,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142747,142758,DB00521,DB00883,25,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142749,142760,DB00834,DB00883,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142753,142764,DB00820,DB00883,84,validation,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142754,142765,DB00484,DB00883,25,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142761,142772,DB00648,DB00883,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142763,142774,DB01167,DB00883,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142764,142775,DB09074,DB00883,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142766,142777,DB00257,DB00883,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142771,142782,DB04855,DB00883,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142780,142791,DB09054,DB00883,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142792,142803,DB08933,DB00883,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142793,142804,DB04868,DB00883,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142796,142807,DB06712,DB00883,25,validation,COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142805,142816,DB00708,DB00883,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142806,142817,DB00899,DB00883,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142809,142820,DB00679,DB00883,25,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142811,142822,DB00296,DB00883,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142821,142832,DB00214,DB00883,25,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142822,142833,DB01200,DB00883,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142823,142834,DB00691,DB00883,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142827,142838,DB00714,DB00883,25,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142829,142840,DB00880,DB00883,25,validation,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142835,142846,DB09227,DB00883,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142838,142849,DB01054,DB00883,25,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142845,142856,DB09242,DB00883,25,validation,COC1=NC(C)=NC(Cl)=C1NC1=NCCN1,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142846,142857,DB09292,DB00883,25,validation,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142848,142859,DB00796,DB00883,25,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142855,142866,DB00631,DB00883,25,validation,[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142865,142876,DB00925,DB00883,25,validation,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142873,142884,DB00519,DB00883,25,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142879,142890,DB00703,DB00883,25,validation,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142885,142896,DB06290,DB00883,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142890,142901,DB06717,DB00883,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O
142897,142908,DB00780,DB01162,25,validation,NNCCC1=CC=CC=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
142903,142914,DB01174,DB01162,66,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
142910,142921,DB00599,DB01162,66,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
142915,142926,DB00346,DB01162,46,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
142916,142927,DB00598,DB01162,73,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
142918,142929,DB01118,DB01162,25,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
142935,142946,DB00489,DB01162,73,validation,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
142942,142953,DB04861,DB01162,73,validation,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
142944,142955,DB00187,DB01162,73,validation,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
142950,142961,DB00862,DB01162,66,validation,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
142957,142968,DB00270,DB01162,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
142962,142973,DB00477,DB01162,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
142964,142975,DB00681,DB01162,25,validation,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
142965,142976,DB01041,DB01162,25,validation,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
142966,142977,DB01189,DB01162,25,validation,FC(F)OC(F)C(F)(F)F,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
142972,142983,DB00899,DB01162,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
142974,142985,DB01018,DB01162,25,validation,NC(=N)NC(=O)CC1=C(Cl)C=CC=C1Cl,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
142976,142987,DB00679,DB01162,25,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
142980,142991,DB00575,DB01162,25,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
142983,142994,DB00633,DB01162,25,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
142984,142995,DB00697,DB01162,25,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
142985,142996,DB01159,DB01162,25,validation,FC(F)(F)C(Cl)Br,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
143003,143014,DB00401,DB01162,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
143007,143018,DB00968,DB01162,25,validation,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
143009,143020,DB00966,DB01162,25,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
143035,143046,DB00922,DB01162,25,validation,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
143037,143048,DB05271,DB01162,25,validation,CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
143044,143055,DB00413,DB01162,25,validation,CCCN[C@H]1CCC2=C(C1)SC(N)=N2,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
143045,143056,DB00692,DB01162,25,validation,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
143046,143057,DB00678,DB01162,25,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
143048,143059,DB00435,DB01162,25,validation,[N]=O,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
143060,143071,DB00752,DB00975,25,validation,NC1CC1C1=CC=CC=C1,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143069,143080,DB09280,DB00975,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143070,143081,DB01355,DB00975,66,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143078,143089,DB09283,DB00975,45,validation,CCN(CC)C1=CC(C)=NC2=NC=NN12,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143083,143094,DB00374,DB00975,47,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143086,143097,DB00775,DB00975,45,validation,CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143099,143110,DB00343,DB00975,25,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143101,143112,DB00163,DB00975,47,validation,CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143104,143115,DB00458,DB00975,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143105,143116,DB00695,DB00975,25,validation,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143111,143122,DB00622,DB00975,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143122,143133,DB00206,DB00975,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143124,143135,DB00899,DB00975,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143127,143138,DB00679,DB00975,25,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143128,143139,DB00297,DB00975,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143129,143140,DB00296,DB00975,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143130,143141,DB00818,DB00975,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143134,143145,DB00633,DB00975,25,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143139,143150,DB00887,DB00975,25,validation,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143140,143151,DB01200,DB00975,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143142,143153,DB00808,DB00975,25,validation,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143143,143154,DB01169,DB00975,25,validation,O=[As]O[As]=O,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143148,143159,DB00436,DB00975,25,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143156,143167,DB09236,DB00975,25,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143166,143177,DB00796,DB00975,25,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143172,143183,DB00964,DB00975,25,validation,NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143175,143186,DB00722,DB00975,25,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143181,143192,DB01229,DB00975,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143185,143196,DB00177,DB00975,25,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143191,143202,DB00800,DB00975,25,validation,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143196,143207,DB00692,DB00975,25,validation,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143199,143210,DB00435,DB00975,25,validation,[N]=O,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
143209,143220,DB01247,DB00755,25,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143225,143236,DB00849,DB00755,66,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143227,143238,DB00418,DB00755,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143235,143246,DB00706,DB00755,25,validation,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143236,143247,DB01118,DB00755,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143238,143249,DB00254,DB00755,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143240,143251,DB00412,DB00755,5,validation,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143241,143252,DB09167,DB00755,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143245,143256,DB00208,DB00755,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143261,143272,DB01151,DB00755,5,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143265,143276,DB00715,DB00755,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143268,143279,DB01124,DB00755,5,validation,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143269,143280,DB01104,DB00755,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143271,143282,DB01095,DB00755,5,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143276,143287,DB00285,DB00755,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143279,143290,DB00834,DB00755,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143280,143291,DB01263,DB00755,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143288,143299,DB01167,DB00755,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143298,143309,DB05521,DB00755,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143299,143310,DB00625,DB00755,5,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143303,143314,DB00188,DB00755,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143307,143318,DB00976,DB00755,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143309,143320,DB01072,DB00755,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143311,143322,DB06414,DB00755,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143321,143332,DB01232,DB00755,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143323,143334,DB08933,DB00755,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143331,143342,DB09198,DB00755,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143347,143358,DB00818,DB00755,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143349,143360,DB01002,DB00755,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143350,143361,DB00323,DB00755,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143359,143370,DB09063,DB00755,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143363,143374,DB01244,DB00755,25,validation,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143373,143384,DB09292,DB00755,25,validation,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143377,143388,DB01229,DB00755,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143385,143396,DB00800,DB00755,25,validation,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143390,143401,DB00678,DB00755,5,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143402,143413,DB05219,DB00755,5,validation,OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143407,143418,DB08820,DB00755,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143409,143420,DB09048,DB00755,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O
143422,143433,DB00252,DB09112,25,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,ON=O
143432,143443,DB00599,DB09112,66,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,ON=O
143433,143444,DB01118,DB09112,25,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,ON=O
143436,143447,DB01088,DB09112,25,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,ON=O
143444,143455,DB01242,DB09112,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,ON=O
143446,143457,DB09204,DB09112,25,validation,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O,ON=O
143452,143463,DB00477,DB09112,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,ON=O
143453,143464,DB06712,DB09112,25,validation,COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N,ON=O
143462,143473,DB01238,DB09112,66,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,ON=O
143463,143474,DB01198,DB09112,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,ON=O
143465,143476,DB00296,DB09112,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,ON=O
143472,143483,DB01200,DB09112,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,ON=O
143473,143484,DB01169,DB09112,25,validation,O=[As]O[As]=O,ON=O
143476,143487,DB00774,DB09112,25,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,ON=O
143478,143489,DB01244,DB09112,25,validation,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1,ON=O
143481,143492,DB09236,DB09112,25,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC,ON=O
143484,143495,DB04948,DB09112,25,validation,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1,ON=O
143485,143496,DB09242,DB09112,25,validation,COC1=NC(C)=NC(Cl)=C1NC1=NCCN1,ON=O
143488,143499,DB00727,DB09112,25,validation,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O,ON=O
143493,143504,DB01229,DB09112,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,ON=O
143496,143507,DB00925,DB09112,25,validation,CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1,ON=O
143506,143517,DB00698,DB09112,25,validation,[O-][N+](=O)C1=CC=C(O1)\C=N\N1CC(=O)NC1=O,ON=O
143514,143525,DB00780,DB01612,25,validation,NNCCC1=CC=CC=C1,CCCCCON=O
143518,143529,DB01154,DB01612,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CCCCCON=O
143519,143530,DB00794,DB01612,66,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CCCCCON=O
143540,143551,DB00343,DB01612,25,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CCCCCON=O
143545,143556,DB00960,DB01612,25,validation,CC(C)NCC(O)COC1=CC=CC2=C1C=CN2,CCCCCON=O
143548,143559,DB09204,DB01612,25,validation,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O,CCCCCON=O
143558,143569,DB00521,DB01612,25,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,CCCCCON=O
143566,143577,DB06237,DB01612,84,validation,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1,CCCCCON=O
143567,143578,DB06267,DB01612,84,validation,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C,CCCCCON=O
143572,143583,DB00622,DB01612,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CCCCCON=O
143575,143586,DB06712,DB01612,25,validation,COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N,CCCCCON=O
143580,143591,DB00486,DB01612,25,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CCCCCON=O
143581,143592,DB00295,DB01612,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CCCCCON=O
143592,143603,DB00296,DB01612,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CCCCCON=O
143595,143606,DB01002,DB01612,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CCCCCON=O
143604,143615,DB00691,DB01612,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,CCCCCON=O
143610,143621,DB00774,DB01612,25,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,CCCCCON=O
143613,143624,DB00310,DB01612,25,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,CCCCCON=O
143614,143625,DB00524,DB01612,25,validation,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O,CCCCCON=O
143622,143633,DB09235,DB01612,25,validation,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1,CCCCCON=O
143631,143642,DB01282,DB01612,25,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,CCCCCON=O
143633,143644,DB00796,DB01612,25,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1,CCCCCON=O
143646,143657,DB01144,DB01612,25,validation,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O,CCCCCON=O
143654,143665,DB00177,DB01612,25,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CCCCCON=O
143672,143683,DB00703,DB01612,25,validation,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O,CCCCCON=O
143681,143692,DB00780,DB01144,25,validation,NNCCC1=CC=CC=C1,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143684,143695,DB01154,DB01144,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143685,143696,DB01174,DB01144,66,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143690,143701,DB00474,DB01144,66,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143691,143702,DB01355,DB01144,66,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143696,143707,DB00457,DB01144,25,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143702,143713,DB00975,DB01144,25,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143705,143716,DB00945,DB01144,25,validation,CC(=O)OC1=CC=CC=C1C(O)=O,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143710,143721,DB01088,DB01144,25,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143721,143732,DB09204,DB01144,25,validation,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143725,143736,DB00612,DB01144,25,validation,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143729,143740,DB00195,DB01144,25,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143730,143741,DB00484,DB01144,25,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143739,143750,DB00381,DB01144,25,validation,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143744,143755,DB00295,DB01144,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143749,143760,DB00753,DB01144,25,validation,FC(F)OC(Cl)C(F)(F)F,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143750,143761,DB01018,DB01144,25,validation,NC(=N)NC(=O)CC1=C(Cl)C=CC=C1Cl,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143752,143763,DB00679,DB01144,25,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143753,143764,DB00297,DB01144,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143760,143771,DB00697,DB01144,25,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143769,143780,DB00714,DB01144,25,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143772,143783,DB00774,DB01144,25,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143774,143785,DB00436,DB01144,25,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143776,143787,DB00524,DB01144,25,validation,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143777,143788,DB09227,DB01144,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143781,143792,DB01054,DB01144,25,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143782,143793,DB09232,DB01144,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143785,143796,DB00401,DB01144,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143793,143804,DB01282,DB01144,25,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143799,143810,DB00742,DB01144,25,validation,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143805,143816,DB00631,DB01144,25,validation,[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143810,143821,DB01229,DB01144,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143817,143828,DB00700,DB01144,25,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143821,143832,DB00492,DB01144,25,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143829,143840,DB00435,DB01144,25,validation,[N]=O,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143833,143844,DB00881,DB01144,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
143843,143854,DB01367,DB00742,25,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
143851,143862,DB01351,DB00742,66,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
143861,143872,DB00598,DB00742,25,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
143863,143874,DB01236,DB00742,25,validation,FCOC(C(F)(F)F)C(F)(F)F,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
143865,143876,DB01088,DB00742,25,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
143872,143883,DB00571,DB00742,25,validation,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
143886,143897,DB00188,DB00742,25,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
143888,143899,DB00872,DB00742,25,validation,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
143902,143913,DB00486,DB00742,25,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
143905,143916,DB00295,DB00742,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
143907,143918,DB01551,DB00742,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
143908,143919,DB00318,DB00742,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
143910,143921,DB00327,DB00742,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
143913,143924,DB06738,DB00742,25,validation,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
143922,143933,DB00296,DB00742,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
143924,143935,DB00813,DB00742,25,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
143930,143941,DB00323,DB00742,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
143931,143942,DB11609,DB00742,25,validation,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
143940,143951,DB01200,DB00742,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
143946,143957,DB00436,DB00742,25,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
143947,143958,DB00310,DB00742,25,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
143952,143963,DB01054,DB00742,25,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
143953,143964,DB09232,DB00742,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
143963,143974,DB00796,DB00742,30,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
143964,143975,DB00727,DB00742,25,validation,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
143966,143977,DB00325,DB00742,25,validation,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
143967,143978,DB09112,DB00742,25,validation,ON=O,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
143981,143992,DB00700,DB00742,25,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
143991,144002,DB00435,DB00742,25,validation,[N]=O,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
143992,144003,DB00703,DB00742,25,validation,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
143993,144004,DB00178,DB00742,25,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
143999,144010,DB01247,DB00727,25,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
144000,144011,DB00780,DB00727,25,validation,NNCCC1=CC=CC=C1,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
144002,144013,DB00657,DB00727,25,validation,CNC1(C)C2CCC(C2)C1(C)C,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
144008,144019,DB00849,DB00727,66,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
144010,144021,DB00418,DB00727,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
144011,144022,DB00474,DB00727,66,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
144021,144032,DB01236,DB00727,25,validation,FCOC(C(F)(F)F)C(F)(F)F,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
144033,144044,DB00264,DB00727,25,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
144034,144045,DB01580,DB00727,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
144044,144055,DB06237,DB00727,84,validation,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
144047,144058,DB00270,DB00727,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
144055,144066,DB00681,DB00727,25,validation,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
144065,144076,DB01238,DB00727,66,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
144070,144081,DB00818,DB00727,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
144074,144085,DB00633,DB00727,25,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
144083,144094,DB00436,DB00727,25,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
144084,144095,DB00310,DB00727,25,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
144086,144097,DB09227,DB00727,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
144095,144106,DB04948,DB00727,25,validation,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
144098,144109,DB01282,DB00727,25,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
144099,144110,DB00275,DB00727,25,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
144102,144113,DB00722,DB00727,25,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
144105,144116,DB00584,DB00727,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
144118,144129,DB00492,DB00727,25,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
144135,144146,DB00657,DB08822,25,validation,CNC1(C)C2CCC(C2)C1(C)C,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1
144141,144152,DB00849,DB08822,66,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1
144148,144159,DB00421,DB08822,25,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1
144154,144165,DB01118,DB08822,25,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1
144155,144166,DB00975,DB08822,25,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1
144161,144172,DB01242,DB08822,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1
144168,144179,DB09204,DB08822,25,validation,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1
144169,144180,DB01193,DB08822,25,validation,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1
144176,144187,DB00612,DB08822,25,validation,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1
144180,144191,DB01359,DB08822,25,validation,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1
144194,144205,DB01041,DB08822,25,validation,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1
144200,144211,DB00708,DB08822,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1
144203,144214,DB00753,DB08822,25,validation,FC(F)OC(Cl)C(F)(F)F,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1
144211,144222,DB01002,DB08822,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1
144214,144225,DB00697,DB08822,25,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1
144219,144230,DB01200,DB08822,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1
144221,144232,DB01169,DB08822,25,validation,O=[As]O[As]=O,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1
144231,144242,DB09227,DB08822,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1
144237,144248,DB09236,DB08822,25,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1
144239,144250,DB00401,DB08822,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1
144248,144259,DB01282,DB08822,25,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1
144251,144262,DB00727,DB08822,25,validation,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1
144266,144277,DB01229,DB08822,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1
144268,144279,DB01143,DB08822,25,validation,NCCCNCCSP(O)(O)=O,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1
144274,144285,DB00700,DB08822,60,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1
144277,144288,DB00800,DB08822,25,validation,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1
144282,144293,DB00678,DB08822,25,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1
144283,144294,DB06292,DB08822,25,validation,CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1
144284,144295,DB00435,DB08822,25,validation,[N]=O,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1
144286,144297,DB01113,DB08822,25,validation,COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1
144299,144310,DB01320,DB01020,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144327,144338,DB00661,DB01020,25,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144339,144350,DB00695,DB01020,25,validation,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144346,144357,DB00285,DB01020,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144350,144361,DB00373,DB01020,25,validation,[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144352,144363,DB00195,DB01020,25,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144353,144364,DB00834,DB01020,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144365,144376,DB00648,DB01020,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144366,144377,DB00582,DB01020,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144368,144379,DB09074,DB01020,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144370,144381,DB00257,DB01020,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144375,144386,DB04855,DB01020,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144377,144388,DB00289,DB01020,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144378,144389,DB01264,DB01020,5,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144387,144398,DB00268,DB01020,25,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144389,144400,DB00091,DB01020,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144391,144402,DB00622,DB01020,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144399,144410,DB00320,DB01020,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144401,144412,DB00381,DB01020,25,validation,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144402,144413,DB00681,DB01020,25,validation,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144403,144414,DB01041,DB01020,25,validation,O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144406,144417,DB00295,DB01020,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144408,144419,DB00206,DB01020,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144411,144422,DB00753,DB01020,25,validation,FC(F)OC(Cl)C(F)(F)F,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144412,144423,DB01018,DB01020,25,validation,NC(=N)NC(=O)CC1=C(Cl)C=CC=C1Cl,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144421,144432,DB00323,DB01020,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144427,144438,DB00214,DB01020,25,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144430,144441,DB00691,DB01020,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144436,144447,DB09063,DB01020,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144445,144456,DB01244,DB01020,25,validation,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144448,144459,DB09236,DB01020,25,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144454,144465,DB00968,DB01020,25,validation,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144457,144468,DB01282,DB01020,25,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144459,144470,DB00727,DB01020,25,validation,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144460,144471,DB00275,DB01020,25,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144461,144472,DB00325,DB01020,25,validation,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144462,144473,DB00742,DB01020,25,validation,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144463,144474,DB00964,DB01020,25,validation,NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144473,144484,DB00384,DB01020,25,validation,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144478,144489,DB00922,DB01020,25,validation,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144488,144499,DB00678,DB01020,25,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144489,144500,DB00790,DB01020,25,validation,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144490,144501,DB00435,DB01020,25,validation,[N]=O,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144498,144509,DB00250,DB01020,25,validation,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144499,144510,DB08820,DB01020,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144500,144511,DB02703,DB01020,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144504,144515,DB09282,DB01020,66,validation,CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
144510,144521,DB01367,DB01236,25,validation,C#CCN[C@@H]1CCC2=CC=CC=C12,FCOC(C(F)(F)F)C(F)(F)F
144511,144522,DB00615,DB01236,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,FCOC(C(F)(F)F)C(F)(F)F
144524,144535,DB00474,DB01236,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,FCOC(C(F)(F)F)C(F)(F)F
144531,144542,DB01296,DB01236,47,validation,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,FCOC(C(F)(F)F)C(F)(F)F
144536,144547,DB00806,DB01236,47,validation,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C,FCOC(C(F)(F)F)C(F)(F)F
144539,144550,DB00235,DB01236,47,validation,CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1,FCOC(C(F)(F)F)C(F)(F)F
144541,144552,DB00208,DB01236,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,FCOC(C(F)(F)F)C(F)(F)F
144551,144562,DB00715,DB01236,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,FCOC(C(F)(F)F)C(F)(F)F
144554,144565,DB01104,DB01236,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,FCOC(C(F)(F)F)C(F)(F)F
144577,144588,DB01211,DB01236,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,FCOC(C(F)(F)F)C(F)(F)F
144580,144591,DB00289,DB01236,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,FCOC(C(F)(F)F)C(F)(F)F
144585,144596,DB09065,DB01236,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,FCOC(C(F)(F)F)C(F)(F)F
144587,144598,DB09054,DB01236,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,FCOC(C(F)(F)F)C(F)(F)F
144603,144614,DB00611,DB01236,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,FCOC(C(F)(F)F)C(F)(F)F
144606,144617,DB00450,DB01236,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,FCOC(C(F)(F)F)C(F)(F)F
144607,144618,DB00653,DB01236,53,validation,[Mg++].[O-]S([O-])(=O)=O,FCOC(C(F)(F)F)C(F)(F)F
144608,144619,DB01189,DB01236,25,validation,FC(F)OC(F)C(F)(F)F,FCOC(C(F)(F)F)C(F)(F)F
144618,144629,DB00318,DB01236,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,FCOC(C(F)(F)F)C(F)(F)F
144624,144635,DB00897,DB01236,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,FCOC(C(F)(F)F)C(F)(F)F
144625,144636,DB00708,DB01236,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,FCOC(C(F)(F)F)C(F)(F)F
144629,144640,DB00899,DB01236,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,FCOC(C(F)(F)F)C(F)(F)F
144632,144643,DB01221,DB01236,25,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,FCOC(C(F)(F)F)C(F)(F)F
144646,144657,DB00844,DB01236,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,FCOC(C(F)(F)F)C(F)(F)F
144649,144660,DB00475,DB01236,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,FCOC(C(F)(F)F)C(F)(F)F
144651,144662,DB00683,DB01236,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,FCOC(C(F)(F)F)C(F)(F)F
144675,144686,DB01143,DB01236,25,validation,NCCCNCCSP(O)(O)=O,FCOC(C(F)(F)F)C(F)(F)F
144680,144691,DB00692,DB01236,25,validation,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1,FCOC(C(F)(F)F)C(F)(F)F
144684,144695,DB09053,DB01236,25,validation,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1,FCOC(C(F)(F)F)C(F)(F)F
144686,144697,DB09073,DB01236,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,FCOC(C(F)(F)F)C(F)(F)F
144688,144699,DB06290,DB01236,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,FCOC(C(F)(F)F)C(F)(F)F
144696,144707,DB09220,DB01236,66,validation,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1,FCOC(C(F)(F)F)C(F)(F)F
144705,144716,DB00849,DB00922,66,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1
144706,144717,DB01351,DB00922,66,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1
144707,144718,DB00418,DB00922,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1
144711,144722,DB01118,DB00922,25,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1
144720,144731,DB00477,DB00922,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1
144724,144735,DB01238,DB00922,66,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1
144727,144738,DB01159,DB00922,25,validation,FC(F)(F)C(Cl)Br,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1
144732,144743,DB09227,DB00922,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1
144733,144744,DB01244,DB00922,25,validation,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1
144740,144751,DB09477,DB00922,25,validation,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1
144741,144752,DB01143,DB00922,25,validation,NCCCNCCSP(O)(O)=O,C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1
144757,144768,DB09167,DB00435,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,[N]=O
144758,144769,DB00208,DB00435,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,[N]=O
144762,144773,DB01240,DB00435,25,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O,[N]=O
144764,144775,DB01242,DB00435,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,[N]=O
144777,144788,DB09120,DB00435,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,[N]=O
144780,144791,DB00207,DB00435,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,[N]=O
144781,144792,DB00681,DB00435,25,validation,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2,[N]=O
144786,144797,DB01238,DB00435,66,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,[N]=O
144789,144800,DB01159,DB00435,25,validation,FC(F)(F)C(Cl)Br,[N]=O
144792,144803,DB00248,DB00435,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,[N]=O
144802,144813,DB09236,DB00435,25,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC,[N]=O
144811,144822,DB01143,DB00435,25,validation,NCCCNCCSP(O)(O)=O,[N]=O
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144819,144830,DB00300,DB00435,5,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,[N]=O
144833,144844,DB00794,DB00753,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,FC(F)OC(Cl)C(F)(F)F
144838,144849,DB00474,DB00753,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,FC(F)OC(Cl)C(F)(F)F
144839,144850,DB09280,DB00753,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,FC(F)OC(Cl)C(F)(F)F
144846,144857,DB00398,DB00753,5,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,FC(F)OC(Cl)C(F)(F)F
144847,144858,DB01104,DB00753,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,FC(F)OC(Cl)C(F)(F)F
144848,144859,DB00193,DB00753,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,FC(F)OC(Cl)C(F)(F)F
144849,144860,DB00997,DB00753,5,validation,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O,FC(F)OC(Cl)C(F)(F)F
144850,144861,DB00230,DB00753,13,validation,CC(C)C[C@H](CN)CC(O)=O,FC(F)OC(Cl)C(F)(F)F
144863,144874,DB08883,DB00753,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,FC(F)OC(Cl)C(F)(F)F
144867,144878,DB00450,DB00753,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,FC(F)OC(Cl)C(F)(F)F
144868,144879,DB00653,DB00753,53,validation,[Mg++].[O-]S([O-])(=O)=O,FC(F)OC(Cl)C(F)(F)F
144870,144881,DB00486,DB00753,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,FC(F)OC(Cl)C(F)(F)F
144871,144882,DB00334,DB00753,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,FC(F)OC(Cl)C(F)(F)F
144888,144899,DB00490,DB00753,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,FC(F)OC(Cl)C(F)(F)F
144890,144901,DB01589,DB00753,9,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,FC(F)OC(Cl)C(F)(F)F
144891,144902,DB00454,DB00753,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,FC(F)OC(Cl)C(F)(F)F
144892,144903,DB00497,DB00753,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,FC(F)OC(Cl)C(F)(F)F
144894,144905,DB00683,DB00753,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,FC(F)OC(Cl)C(F)(F)F
144900,144911,DB09227,DB00753,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,FC(F)OC(Cl)C(F)(F)F
144905,144916,DB00631,DB00753,25,validation,[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12,FC(F)OC(Cl)C(F)(F)F
144906,144917,DB09477,DB00753,25,validation,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O,FC(F)OC(Cl)C(F)(F)F
144907,144918,DB01143,DB00753,25,validation,NCCCNCCSP(O)(O)=O,FC(F)OC(Cl)C(F)(F)F
144913,144924,DB06201,DB00753,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,FC(F)OC(Cl)C(F)(F)F
144917,144928,DB01247,DB09292,25,validation,CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O
144920,144931,DB01154,DB09292,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O
144924,144935,DB00849,DB09292,66,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O
144925,144936,DB01351,DB09292,66,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O
144928,144939,DB01355,DB09292,66,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O
144929,144940,DB00599,DB09292,66,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O
144934,144945,DB00458,DB09292,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O
144938,144949,DB00188,DB09292,25,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O
144942,144953,DB00477,DB09292,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O
144956,144967,DB01159,DB09292,25,validation,FC(F)(F)C(Cl)Br,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O
144963,144974,DB09227,DB09292,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O
144965,144976,DB01054,DB09292,25,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O
144967,144978,DB09236,DB09292,25,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O
144968,144979,DB09235,DB09292,25,validation,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O
144970,144981,DB04948,DB09292,25,validation,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O
144973,144984,DB01340,DB09292,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O
144987,144998,DB01197,DB09292,25,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O
144990,145001,DB00413,DB09292,25,validation,CCCN[C@H]1CCC2=C(C1)SC(N)=N2,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O
144991,145002,DB00692,DB09292,25,validation,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O
144992,145003,DB00790,DB09292,25,validation,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O
144994,145005,DB00178,DB09292,25,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O
144996,145007,DB00881,DB09292,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O
145002,145013,DB00615,DB01229,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
145009,145020,DB01174,DB01229,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
145010,145021,DB00312,DB01229,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
145014,145025,DB00849,DB01229,66,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
145051,145062,DB09204,DB01229,25,validation,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
145061,145072,DB00648,DB01229,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
145064,145075,DB00257,DB01229,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
145077,145088,DB09054,DB01229,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
145086,145097,DB00622,DB01229,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
145088,145099,DB05812,DB01229,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
145089,145100,DB01129,DB01229,5,validation,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
145090,145101,DB08873,DB01229,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
145091,145102,DB01232,DB01229,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
145096,145107,DB00169,DB01229,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
145099,145110,DB09198,DB01229,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
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145104,145115,DB00295,DB01229,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
145105,145116,DB00313,DB01229,5,validation,CCCC(CCC)C(O)=O,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
145117,145128,DB00714,DB01229,25,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
145121,145132,DB09227,DB01229,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
145124,145135,DB09232,DB01229,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
145126,145137,DB09235,DB01229,25,validation,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
145129,145140,DB04948,DB01229,25,validation,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
145130,145141,DB09242,DB01229,25,validation,COC1=NC(C)=NC(Cl)=C1NC1=NCCN1,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
145139,145150,DB01029,DB01229,5,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
145143,145154,DB01656,DB01229,68,validation,FC(F)OC1=C(OCC2CC2)C=C(C=C1)C(=O)NC1=C(Cl)C=NC=C1Cl,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
145152,145164,DB00549,DB01229,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
145156,145168,DB00247,DB01229,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
145161,145174,DB01396,DB01229,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
145164,145177,DB01092,DB01229,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
145165,145178,DB09220,DB01229,66,validation,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
145172,145185,DB00252,DB01002,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145176,145189,DB00794,DB01002,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145177,145190,DB01174,DB01002,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145184,145197,DB00418,DB01002,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145187,145200,DB09280,DB01002,6,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145188,145201,DB00599,DB01002,25,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145195,145208,DB09167,DB01002,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145196,145209,DB01236,DB01002,25,validation,FCOC(C(F)(F)F)C(F)(F)F,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145197,145210,DB00661,DB01002,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145205,145218,DB01240,DB01002,25,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145206,145219,DB00215,DB01002,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145211,145224,DB00230,DB01002,13,validation,CC(C)C[C@H](CN)CC(O)=O,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145215,145228,DB01263,DB01002,9,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145218,145231,DB00196,DB01002,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145223,145236,DB00648,DB01002,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145230,145243,DB01026,DB01002,9,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145236,145249,DB06595,DB01002,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145239,145252,DB00188,DB01002,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145241,145254,DB00224,DB01002,9,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
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145256,145269,DB04868,DB01002,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145259,145272,DB00320,DB01002,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
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145264,145277,DB00656,DB01002,25,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145272,145285,DB00557,DB01002,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145274,145287,DB00450,DB01002,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145275,145288,DB01595,DB01002,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145276,145289,DB00653,DB01002,53,validation,[Mg++].[O-]S([O-])(=O)=O,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145281,145294,DB00508,DB01002,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145284,145297,DB00831,DB01002,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145289,145302,DB01558,DB01002,25,validation,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145309,145322,DB00231,DB01002,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145313,145326,DB01267,DB01002,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145315,145328,DB00899,DB01002,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
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145323,145336,DB00623,DB01002,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145333,145346,DB00186,DB01002,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145338,145351,DB00813,DB01002,25,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145339,145352,DB00645,DB01002,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145344,145357,DB01589,DB01002,25,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145346,145359,DB00962,DB01002,25,validation,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145350,145363,DB00647,DB01002,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145351,145364,DB00497,DB01002,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145352,145365,DB00475,DB01002,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145353,145366,DB01081,DB01002,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145356,145369,DB00854,DB01002,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145358,145371,DB00829,DB01002,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145364,145377,DB09063,DB01002,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145366,145379,DB09227,DB01002,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145378,145391,DB08881,DB01002,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145379,145392,DB09073,DB01002,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145389,145402,DB06717,DB01002,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145391,145404,DB04839,DB01002,8,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C
145402,145415,DB01154,DB00661,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145405,145418,DB00794,DB00661,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145407,145420,DB00312,DB00661,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145410,145423,DB00673,DB00661,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145414,145427,DB00474,DB00661,66,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145416,145429,DB00400,DB00661,25,validation,COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145421,145434,DB00421,DB00661,25,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145434,145447,DB00208,DB00661,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145438,145451,DB04898,DB00661,5,validation,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145439,145452,DB00343,DB00661,25,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145445,145458,DB01151,DB00661,5,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145452,145465,DB00263,DB00661,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145457,145470,DB01110,DB00661,25,validation,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145458,145471,DB06203,DB00661,5,validation,CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145460,145473,DB00335,DB00661,25,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145468,145481,DB00521,DB00661,25,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145469,145482,DB00195,DB00661,25,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145477,145490,DB00648,DB00661,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145493,145506,DB09065,DB00661,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145498,145511,DB00283,DB00661,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145500,145513,DB00622,DB00661,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145505,145518,DB05812,DB00661,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145510,145523,DB09238,DB00661,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145511,145524,DB09120,DB00661,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145517,145530,DB01141,DB00661,25,validation,CCCCCOC1=CC=C(C=C1)C1=CC(=NO1)C1=CC=C(C=C1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC(OS(O)(=O)=O)=C(O)C=C1)[C@H](O)CC(N)=O,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145522,145535,DB09031,DB00661,25,validation,CCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145531,145544,DB00826,DB00661,25,validation,[H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@]4([H])O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC(=O)\C=C\[C@@]1([H])O2)O3,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145535,145548,DB01007,DB00661,25,validation,ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145543,145556,DB01091,DB00661,25,validation,CN(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=CC2=CC=CC=C12,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145554,145567,DB00899,DB00661,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145563,145576,DB00691,DB00661,5,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145569,145582,DB00232,DB00661,25,validation,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145580,145593,DB04948,DB00661,25,validation,CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145594,145607,DB09477,DB00661,5,validation,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145596,145609,DB00177,DB00661,25,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145599,145612,DB00800,DB00661,25,validation,OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145600,145613,DB01197,DB00661,5,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145603,145616,DB00519,DB00661,5,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145605,145618,DB00692,DB00661,25,validation,CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145617,145630,DB09073,DB00661,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145622,145635,DB01685,DB00661,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145625,145638,DB00701,DB00661,5,validation,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145628,145641,DB11586,DB00661,5,validation,[H][C@@](N=C(O)OC(C)(C)C)(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=NC=C(OC)C2=C1C=C(Cl)C=C2)C(C)(C)C,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145630,145643,DB09570,DB00661,5,validation,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145635,145648,DB01164,DB00661,12,validation,[Cl-].[Cl-].[Ca++],COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145639,145652,DB11348,DB00661,12,validation,[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145644,145657,DB04839,DB00661,8,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
145663,145676,DB09280,DB04855,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145664,145677,DB01601,DB04855,9,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145665,145678,DB00705,DB04855,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145674,145687,DB00321,DB04855,75,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145681,145694,DB01059,DB04855,75,validation,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145703,145716,DB00104,DB04855,75,validation,[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145706,145719,DB00834,DB04855,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145711,145724,DB00196,DB04855,75,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145712,145725,DB01319,DB04855,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145721,145734,DB00246,DB04855,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145725,145738,DB00289,DB04855,75,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145734,145747,DB09054,DB04855,9,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145736,145749,DB01156,DB04855,5,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145742,145755,DB05812,DB04855,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145744,145757,DB01232,DB04855,9,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145747,145760,DB08893,DB04855,75,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145750,145763,DB00503,DB04855,75,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145752,145765,DB00656,DB04855,75,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145753,145766,DB00557,DB04855,75,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145758,145771,DB00934,DB04855,75,validation,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145764,145777,DB01356,DB04855,75,validation,[Li+],CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145766,145779,DB00281,DB04855,49,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145768,145781,DB00949,DB04855,75,validation,NC(=O)OCC(COC(N)=O)C1=CC=CC=C1,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145770,145783,DB09118,DB04855,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145776,145789,DB00927,DB04855,75,validation,NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145790,145803,DB00529,DB04855,75,validation,OC(=O)P(O)(O)=O,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145793,145806,DB00440,DB04855,75,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145795,145808,DB00871,DB04855,75,validation,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145797,145810,DB06788,DB04855,75,validation,CC(O)=O.CC(O)=O.[H][C@@](CO)(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[C@]([H])(CC1=CN=CN1)N=C(O)[C@]1([H])CCC(O)=N1)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=N[C@]([H])(CC1=CN(CC2=CC=CC=C2)C=N1)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=NCC,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145801,145814,DB00556,DB04855,75,validation,FC(F)(F)C(F)(F)C(F)(F)F,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145809,145822,DB00436,DB04855,51,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145817,145830,DB08895,DB04855,51,validation,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145819,145832,DB09073,DB04855,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145825,145838,DB09330,DB04855,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
145830,145843,DB00908,DB06708,31,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145837,145850,DB01045,DB06708,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145845,145858,DB01174,DB06708,8,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145849,145862,DB00238,DB06708,8,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145850,145863,DB01201,DB06708,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145870,145883,DB00208,DB06708,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145873,145886,DB00608,DB06708,31,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145891,145904,DB01137,DB06708,75,validation,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145893,145906,DB01104,DB06708,75,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145900,145913,DB06663,DB06708,75,validation,NCCCC[C@@H]1NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(OCC3=CC=CC=C3)C=C2)NC1=O)OC(=O)NCCN)C1=CC=CC=C1,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145901,145914,DB00834,DB06708,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145902,145915,DB01263,DB06708,9,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145907,145920,DB01319,DB06708,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145912,145925,DB01167,DB06708,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145913,145926,DB09074,DB06708,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145916,145929,DB01026,DB06708,9,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145918,145931,DB00246,DB06708,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145926,145939,DB09065,DB06708,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145932,145945,DB06636,DB06708,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145942,145955,DB00320,DB06708,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145944,145957,DB01075,DB06708,75,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145948,145961,DB00557,DB06708,75,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145953,145966,DB00934,DB06708,75,validation,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145956,145969,DB00875,DB06708,31,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145960,145973,DB01356,DB06708,75,validation,[Li+],CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145967,145980,DB00674,DB06708,75,validation,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145971,145984,DB09080,DB06708,75,validation,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145974,145987,DB01259,DB06708,75,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145976,145989,DB00743,DB06708,75,validation,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145978,145991,DB09082,DB06708,75,validation,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145979,145992,DB00218,DB06708,75,validation,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145990,146003,DB01001,DB06708,75,validation,CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
145997,146010,DB08868,DB06708,75,validation,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
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146006,146019,DB00204,DB06708,31,validation,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
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146017,146030,DB00613,DB06708,31,validation,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1
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146029,146042,DB00915,DB01169,75,validation,NC12CC3CC(CC(C3)C1)C2,O=[As]O[As]=O
146032,146045,DB01174,DB01169,66,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,O=[As]O[As]=O
146034,146047,DB00849,DB01169,66,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,O=[As]O[As]=O
146035,146048,DB01351,DB01169,66,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,O=[As]O[As]=O
146041,146054,DB00346,DB01169,75,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,O=[As]O[As]=O
146042,146055,DB01069,DB01169,75,validation,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C,O=[As]O[As]=O
146048,146061,DB00321,DB01169,75,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,O=[As]O[As]=O
146053,146066,DB00472,DB01169,31,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,O=[As]O[As]=O
146055,146068,DB01015,DB01169,75,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,O=[As]O[As]=O
146066,146079,DB00458,DB01169,75,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,O=[As]O[As]=O
146072,146085,DB00263,DB01169,75,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,O=[As]O[As]=O
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146077,146090,DB00285,DB01169,75,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,O=[As]O[As]=O
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146102,146115,DB01232,DB01169,75,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,O=[As]O[As]=O
146103,146116,DB00420,DB01169,75,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,O=[As]O[As]=O
146104,146117,DB00320,DB01169,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,O=[As]O[As]=O
146118,146131,DB01100,DB01169,31,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,O=[As]O[As]=O
146120,146133,DB01238,DB01169,66,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,O=[As]O[As]=O
146126,146139,DB00697,DB01169,75,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,O=[As]O[As]=O
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146139,146152,DB00916,DB01169,75,validation,CC1=NC=C(N1CCO)[N+]([O-])=O,O=[As]O[As]=O
146148,146161,DB00529,DB01169,75,validation,OC(=O)P(O)(O)=O,O=[As]O[As]=O
146155,146168,DB01001,DB01169,75,validation,CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1,O=[As]O[As]=O
146164,146177,DB05039,DB01169,75,validation,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,O=[As]O[As]=O
146165,146178,DB01195,DB01169,75,validation,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1,O=[As]O[As]=O
146167,146180,DB00938,DB01169,75,validation,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1,O=[As]O[As]=O
146174,146187,DB09063,DB01169,75,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,O=[As]O[As]=O
146176,146189,DB01035,DB01169,31,validation,CCN(CC)CCNC(=O)C1=CC=C(N)C=C1,O=[As]O[As]=O
146186,146199,DB00589,DB01169,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC,O=[As]O[As]=O
146189,146202,DB01396,DB01169,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,O=[As]O[As]=O
146196,146209,DB00915,DB00261,75,validation,NC12CC3CC(CC(C3)C1)C2,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146199,146212,DB01069,DB00261,75,validation,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146203,146216,DB00972,DB00261,45,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146209,146222,DB06209,DB00261,45,validation,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146216,146229,DB08954,DB00261,45,validation,CC(C(O)C1=CC=C(O)C=C1)N1CCC(CC2=CC=CC=C2)CC1,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146218,146231,DB09167,DB00261,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146222,146235,DB00806,DB00261,47,validation,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146232,146245,DB00770,DB00261,45,validation,CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146234,146247,DB01015,DB00261,75,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146250,146263,DB00398,DB00261,75,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146252,146265,DB00263,DB00261,75,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146254,146267,DB00104,DB00261,75,validation,[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146268,146281,DB00243,DB00261,75,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146270,146283,DB01211,DB00261,75,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146276,146289,DB00270,DB00261,75,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146277,146290,DB00976,DB00261,75,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146281,146294,DB00268,DB00261,5,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146290,146303,DB09120,DB00261,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146292,146305,DB00503,DB00261,75,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146293,146306,DB09198,DB00261,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146301,146314,DB00334,DB00261,75,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146303,146316,DB00753,DB00261,75,validation,FC(F)OC(Cl)C(F)(F)F,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146314,146327,DB00674,DB00261,75,validation,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146317,146330,DB06825,DB00261,75,validation,CC(C)C[C@H](NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146324,146337,DB08871,DB00261,75,validation,[H][C@@]12O[C@@]3([H])CCC4CC(=O)C[C@H]5[C@H](C[C@H]6O[C@H](C[C@@H](C)C6=C)CC[C@@H]6O[C@H](CC6=C)CC[C@@]67C[C@@H](O[C@H]1[C@@H](O6)[C@@]3([H])O4)[C@@H]2O7)O[C@H](C[C@H](O)CN)[C@@H]5OC,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146328,146341,DB08912,DB00261,75,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
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146337,146350,DB00710,DB00261,75,validation,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146348,146361,DB06402,DB00261,75,validation,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146349,146362,DB00938,DB00261,75,validation,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146363,146376,DB06772,DB00261,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146366,146379,DB00201,DB00261,5,validation,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146369,146382,DB09211,DB00261,25,validation,CCCC[C@H](C)C[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC\C=C\C(O)=O,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146375,146388,DB09330,DB00261,8,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
146376,146389,DB01609,DB00261,9,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl
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146383,146396,DB01320,DB00539,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
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146395,146408,DB00346,DB00539,75,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
146411,146424,DB01059,DB00539,75,validation,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1,CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
146416,146429,DB00726,DB00539,75,validation,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12,CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
146421,146434,DB01142,DB00539,75,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
146425,146438,DB01155,DB00539,75,validation,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O,CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
146438,146451,DB00280,DB00539,31,validation,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C,CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
146443,146456,DB01263,DB00539,25,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
146449,146462,DB01319,DB00539,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
146455,146468,DB09074,DB00539,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
146461,146474,DB00502,DB00539,75,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
146474,146487,DB06603,DB00539,75,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
146480,146493,DB00091,DB00539,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
146481,146494,DB00283,DB00539,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
146492,146505,DB00320,DB00539,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
146499,146512,DB00656,DB00539,75,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
146500,146513,DB00531,DB00539,17,validation,ClCCN(CCCl)P1(=O)NCCCO1,CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
146508,146521,DB01238,DB00539,75,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
146510,146523,DB00818,DB00539,75,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
146522,146535,DB06825,DB00539,75,validation,CC(C)C[C@H](NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O,CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
146550,146563,DB05039,DB00539,75,validation,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
146556,146569,DB01087,DB00539,75,validation,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1,CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
146560,146573,DB00537,DB00539,75,validation,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O,CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
146570,146583,DB00310,DB00539,58,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
146581,146594,DB00201,DB00539,5,validation,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
146584,146597,DB08820,DB00539,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
146585,146598,DB02703,DB00539,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
146599,146612,DB00252,DB08903,8,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146603,146616,DB00794,DB08903,8,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146606,146619,DB00238,DB08903,8,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146607,146620,DB01201,DB08903,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146612,146625,DB00705,DB08903,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146615,146628,DB01118,DB08903,9,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146625,146638,DB00208,DB08903,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146636,146649,DB00176,DB08903,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146639,146652,DB01242,DB08903,75,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146647,146660,DB00263,DB08903,75,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146651,146664,DB06663,DB08903,75,validation,NCCCC[C@@H]1NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(OCC3=CC=CC=C3)C=C2)NC1=O)OC(=O)NCCN)C1=CC=CC=C1,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146654,146667,DB01263,DB08903,9,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146659,146672,DB00333,DB08903,75,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146663,146676,DB00648,DB08903,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146673,146686,DB00246,DB08903,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146684,146697,DB06603,DB08903,75,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146691,146704,DB00622,DB08903,75,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146692,146705,DB08899,DB08903,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146694,146707,DB01232,DB08903,9,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146695,146708,DB00363,DB08903,75,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146699,146712,DB00420,DB08903,75,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146721,146734,DB09118,DB08903,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146722,146735,DB01403,DB08903,75,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146728,146741,DB09080,DB08903,75,validation,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146729,146742,DB01165,DB08903,75,validation,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146733,146746,DB00743,DB08903,75,validation,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146735,146748,DB09082,DB08903,75,validation,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146737,146750,DB00808,DB08903,75,validation,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146738,146751,DB08912,DB08903,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146740,146753,DB00014,DB08903,75,validation,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146741,146754,DB00440,DB08903,75,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146742,146755,DB00983,DB08903,75,validation,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146746,146759,DB06788,DB08903,75,validation,CC(O)=O.CC(O)=O.[H][C@@](CO)(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[C@]([H])(CC1=CN=CN1)N=C(O)[C@]1([H])CCC(O)=N1)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=N[C@]([H])(CC1=CN(CC2=CC=CC=C2)C=N1)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=NCC,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146754,146767,DB05039,DB08903,75,validation,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146756,146769,DB01195,DB08903,75,validation,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146760,146773,DB01087,DB08903,75,validation,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146763,146776,DB00537,DB08903,75,validation,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146767,146780,DB06290,DB08903,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146773,146786,DB01609,DB08903,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
146774,146787,DB01036,DB00743,75,validation,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O
146775,146788,DB01591,DB00743,75,validation,O=C(O[C@H]1CN2CCC1CC2)N1CCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O
146791,146804,DB00543,DB00743,75,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O
146799,146812,DB01104,DB00743,75,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O
146800,146813,DB00263,DB00743,75,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O
146805,146818,DB00834,DB00743,75,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O
146812,146825,DB00582,DB00743,75,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O
146815,146828,DB01026,DB00743,75,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O
146818,146831,DB00188,DB00743,75,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O
146819,146832,DB00270,DB00743,75,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O
146820,146833,DB04953,DB00743,75,validation,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O
146821,146834,DB01072,DB00743,75,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O
146824,146837,DB00363,DB00743,75,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O
146827,146840,DB08893,DB00743,75,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O
146830,146843,DB00207,DB00743,75,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O
146838,146851,DB00753,DB00743,75,validation,FC(F)OC(Cl)C(F)(F)F,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O
146839,146852,DB01238,DB00743,75,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O
146843,146856,DB00949,DB00743,75,validation,NC(=O)OCC(COC(N)=O)C1=CC=CC=C1,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O
146848,146861,DB01233,DB00743,75,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O
146850,146863,DB06825,DB00743,75,validation,CC(C)C[C@H](NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O
146851,146864,DB09080,DB00743,75,validation,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O
146859,146872,DB08912,DB00743,75,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O
146861,146874,DB00014,DB00743,75,validation,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O
146862,146875,DB00440,DB00743,75,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O
146864,146877,DB00871,DB00743,75,validation,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O
146885,146898,DB00564,DB01182,8,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
146886,146899,DB00794,DB01182,8,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
146892,146905,DB09280,DB01182,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
146893,146906,DB01601,DB01182,9,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
146895,146908,DB00346,DB01182,75,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
146902,146915,DB01254,DB01182,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
146903,146916,DB09167,DB01182,9,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
146920,146933,DB01155,DB01182,75,validation,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
146921,146934,DB01083,DB01182,8,validation,CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
146923,146936,DB01149,DB01182,9,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
146925,146938,DB00501,DB01182,9,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
146926,146939,DB00398,DB01182,75,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
146929,146942,DB00263,DB01182,9,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
146941,146954,DB00220,DB01182,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
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146947,146960,DB09074,DB01182,9,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
146951,146964,DB01264,DB01182,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
146953,146966,DB00270,DB01182,9,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
146954,146967,DB00976,DB01182,9,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
146955,146968,DB04953,DB01182,75,validation,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
146958,146971,DB01072,DB01182,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
146963,146976,DB00199,DB01182,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
146977,146990,DB00656,DB01182,75,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
146994,147007,DB01623,DB01182,75,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
146999,147012,DB01403,DB01182,9,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
147006,147019,DB06825,DB01182,75,validation,CC(C)C[C@H](NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
147020,147033,DB00440,DB01182,75,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
147024,147037,DB09083,DB01182,75,validation,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
147027,147040,DB00710,DB01182,75,validation,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
147031,147044,DB08868,DB01182,75,validation,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
147038,147051,DB00537,DB01182,75,validation,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
147046,147059,DB09073,DB01182,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
147047,147060,DB00379,DB01182,5,validation,CC(N)COC1=C(C)C=CC=C1C,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
147048,147061,DB06290,DB01182,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
147052,147065,DB02703,DB01182,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
147057,147070,DB01609,DB01182,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
147058,147071,DB01036,DB05294,75,validation,CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147059,147072,DB01591,DB05294,75,validation,O=C(O[C@H]1CN2CCC1CC2)N1CCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147061,147074,DB00915,DB05294,75,validation,NC12CC3CC(CC(C3)C1)C2,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147079,147092,DB01118,DB05294,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147086,147099,DB01236,DB05294,75,validation,FCOC(C(F)(F)F)C(F)(F)F,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147087,147100,DB00261,DB05294,31,validation,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147090,147103,DB00208,DB05294,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147098,147111,DB00344,DB05294,75,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147099,147112,DB00543,DB05294,75,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147100,147113,DB00540,DB05294,75,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147104,147117,DB00176,DB05294,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147119,147132,DB00104,DB05294,75,validation,[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147120,147133,DB00280,DB05294,31,validation,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147128,147141,DB00203,DB05294,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147130,147143,DB00333,DB05294,75,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147133,147146,DB08865,DB05294,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147140,147153,DB00243,DB05294,75,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147141,147154,DB01026,DB05294,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147146,147159,DB05521,DB05294,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147153,147166,DB00976,DB05294,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147154,147167,DB04953,DB05294,75,validation,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147155,147168,DB06603,DB05294,75,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147157,147170,DB01072,DB05294,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147161,147174,DB00283,DB05294,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147164,147177,DB08873,DB05294,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147180,147193,DB00734,DB05294,75,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147184,147197,DB01224,DB05294,31,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147195,147208,DB01356,DB05294,75,validation,[Li+],COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147203,147216,DB00674,DB05294,75,validation,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147204,147217,DB01233,DB05294,75,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147208,147221,DB01165,DB05294,75,validation,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147209,147222,DB00916,DB05294,75,validation,CC1=NC=C(N1CCO)[N+]([O-])=O,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147211,147224,DB00691,DB05294,75,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147214,147227,DB09082,DB05294,75,validation,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147215,147228,DB00218,DB05294,75,validation,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147221,147234,DB00440,DB05294,75,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147235,147248,DB08864,DB05294,75,validation,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147236,147249,DB01195,DB05294,75,validation,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147250,147263,DB01229,DB05294,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147253,147266,DB01248,DB05294,25,validation,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147257,147270,DB08820,DB05294,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147258,147271,DB02703,DB05294,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147265,147278,DB09330,DB05294,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1
147268,147281,DB01591,DB00218,75,validation,O=C(O[C@H]1CN2CCC1CC2)N1CCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O
147271,147284,DB01069,DB00218,75,validation,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O
147275,147288,DB01254,DB00218,75,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O
147277,147290,DB01236,DB00218,75,validation,FCOC(C(F)(F)F)C(F)(F)F,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O
147282,147295,DB00344,DB00218,75,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O
147288,147301,DB00458,DB00218,75,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O
147291,147304,DB01104,DB00218,75,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O
147293,147306,DB00285,DB00218,75,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O
147299,147312,DB00196,DB00218,75,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O
147306,147319,DB00188,DB00218,75,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O
147311,147324,DB00622,DB00218,75,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O
147319,147332,DB00734,DB00218,75,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O
147321,147334,DB00334,DB00218,75,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O
147322,147335,DB00934,DB00218,75,validation,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O
147328,147341,DB00949,DB00218,75,validation,NC(=O)OCC(COC(N)=O)C1=CC=CC=C1,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O
147332,147345,DB00674,DB00218,75,validation,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O
147337,147350,DB00916,DB00218,75,validation,CC1=NC=C(N1CCO)[N+]([O-])=O,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O
147338,147351,DB01259,DB00218,75,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O
147341,147354,DB09082,DB00218,75,validation,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O
147352,147365,DB01001,DB00218,75,validation,CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O
147355,147368,DB01274,DB00218,75,validation,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O
147357,147370,DB05039,DB00218,75,validation,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O
147360,147373,DB00390,DB00218,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O
147363,147376,DB01248,DB00218,25,validation,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O
147366,147379,DB01078,DB00218,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O
147370,147383,DB01591,DB00537,75,validation,O=C(O[C@H]1CN2CCC1CC2)N1CCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147374,147387,DB00421,DB00537,49,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147392,147405,DB01242,DB00537,75,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147395,147408,DB00398,DB00537,75,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147398,147411,DB00104,DB00537,75,validation,[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147400,147413,DB06663,DB00537,75,validation,NCCCC[C@@H]1NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(OCC3=CC=CC=C3)C=C2)NC1=O)OC(=O)NCCN)C1=CC=CC=C1,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147409,147422,DB01167,DB00537,75,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147411,147424,DB00502,DB00537,75,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147413,147426,DB00188,DB00537,75,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147415,147428,DB04953,DB00537,75,validation,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147419,147432,DB00477,DB00537,75,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147422,147435,DB08893,DB00537,75,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147431,147444,DB01189,DB00537,75,validation,FC(F)OC(F)C(F)(F)F,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147435,147448,DB01238,DB00537,75,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147436,147449,DB00818,DB00537,75,validation,CC(C)C1=CC=CC(C(C)C)=C1O,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147437,147450,DB01356,DB00537,75,validation,[Li+],OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147438,147451,DB01623,DB00537,75,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147439,147452,DB00949,DB00537,75,validation,NC(=O)OCC(COC(N)=O)C1=CC=CC=C1,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147449,147462,DB01200,DB00537,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147456,147469,DB08871,DB00537,75,validation,[H][C@@]12O[C@@]3([H])CCC4CC(=O)C[C@H]5[C@H](C[C@H]6O[C@H](C[C@@H](C)C6=C)CC[C@@H]6O[C@H](CC6=C)CC[C@@]67C[C@@H](O[C@H]1[C@@H](O6)[C@@]3([H])O4)[C@@H]2O7)O[C@H](C[C@H](O)CN)[C@@H]5OC,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147457,147470,DB09082,DB00537,75,validation,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147464,147477,DB00983,DB00537,75,validation,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147467,147480,DB09083,DB00537,75,validation,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147471,147484,DB00714,DB00537,75,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147474,147487,DB05039,DB00537,75,validation,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147482,147495,DB00275,DB00537,49,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147487,147500,DB09477,DB00537,49,validation,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147489,147502,DB09279,DB00537,49,validation,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147490,147503,DB08822,DB00537,49,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147491,147504,DB01197,DB00537,49,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147504,147517,DB01348,DB00537,49,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147505,147518,DB00589,DB00537,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147508,147521,DB00247,DB00537,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
147523,147536,DB01174,DB00207,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
147528,147541,DB00559,DB00207,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
147536,147549,DB00370,DB00207,75,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
147542,147555,DB02546,DB00207,75,validation,ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
147543,147556,DB00208,DB00207,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
147548,147561,DB00344,DB00207,75,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
147557,147570,DB01149,DB00207,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
147558,147571,DB00398,DB00207,75,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
147566,147579,DB01263,DB00207,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
147568,147581,DB00862,DB00207,75,validation,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
147587,147600,DB09065,DB00207,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
147588,147601,DB04953,DB00207,75,validation,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
147590,147603,DB01072,DB00207,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
147592,147605,DB00199,DB00207,75,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
147594,147607,DB00622,DB00207,75,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
147599,147612,DB00320,DB00207,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
147602,147615,DB00503,DB00207,75,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
147603,147616,DB00656,DB00207,75,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
147618,147631,DB00674,DB00207,75,validation,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
147624,147637,DB01253,DB00207,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
147644,147657,DB00714,DB00207,75,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
147659,147672,DB02703,DB00207,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
147663,147676,DB01609,DB00207,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
147665,147678,DB01591,DB08865,75,validation,O=C(O[C@H]1CN2CCC1CC2)N1CCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147666,147679,DB00915,DB08865,75,validation,NC12CC3CC(CC(C3)C1)C2,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147672,147685,DB00794,DB08865,8,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147676,147689,DB01201,DB08865,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147684,147697,DB01118,DB08865,9,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147686,147699,DB00254,DB08865,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147693,147706,DB02546,DB08865,75,validation,ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147704,147717,DB00227,DB08865,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147709,147722,DB00458,DB08865,75,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147711,147724,DB01149,DB08865,9,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147719,147732,DB00335,DB08865,51,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147722,147735,DB00264,DB08865,51,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147736,147749,DB01263,DB08865,9,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147737,147750,DB01268,DB08865,75,validation,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147739,147752,DB00203,DB08865,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147742,147755,DB01319,DB08865,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147749,147762,DB01211,DB08865,9,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147754,147767,DB00289,DB08865,75,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147761,147774,DB04953,DB08865,75,validation,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147768,147781,DB08899,DB08865,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147774,147787,DB00477,DB08865,75,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147778,147791,DB00503,DB08865,75,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147780,147793,DB00656,DB08865,75,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147781,147794,DB00531,DB08865,17,validation,ClCCN(CCCl)P1(=O)NCCCO1,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147794,147807,DB00949,DB08865,75,validation,NC(=O)OCC(COC(N)=O)C1=CC=CC=C1,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147797,147810,DB01403,DB08865,75,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147801,147814,DB01233,DB08865,75,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147807,147820,DB00916,DB08865,75,validation,CC1=NC=C(N1CCO)[N+]([O-])=O,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147811,147824,DB08871,DB08865,75,validation,[H][C@@]12O[C@@]3([H])CCC4CC(=O)C[C@H]5[C@H](C[C@H]6O[C@H](C[C@@H](C)C6=C)CC[C@@H]6O[C@H](CC6=C)CC[C@@]67C[C@@H](O[C@H]1[C@@H](O6)[C@@]3([H])O4)[C@@H]2O7)O[C@H](C[C@H](O)CN)[C@@H]5OC,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147812,147825,DB09082,DB08865,75,validation,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147816,147829,DB00529,DB08865,75,validation,OC(=O)P(O)(O)=O,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147821,147834,DB06699,DB08865,75,validation,CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=C(NC(N)=O)C=C1)NC(=O)[C@H](CC1=CC=C(NC(=O)[C@@H]2CC(=O)NC(=O)N2)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CC=CN=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC=C2C=CC=CC2=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147822,147835,DB09083,DB08865,75,validation,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147825,147838,DB00710,DB08865,75,validation,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147834,147847,DB01087,DB08865,75,validation,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147837,147850,DB09063,DB08865,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147838,147851,DB00436,DB08865,51,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147839,147852,DB06791,DB08865,51,validation,[H]N([H])CCCCC1N([H])C(=O)C(CC2=CN([H])C3=CC=CC=C23)N([H])C(=O)C(CC2=CC=C(O)C=C2)N([H])C(=O)C(CSSCC(N([H])C(=O)C(N([H])C1=O)C(C)C)C(=O)N([H])C(C(C)O)C(=O)N([H])[H])N([H])C(=O)C(CC1=CC2=CC=CC=C2C=C1)N([H])[H],C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147841,147854,DB00390,DB08865,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147843,147856,DB01229,DB08865,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147845,147858,DB08895,DB08865,51,validation,[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147848,147861,DB09073,DB08865,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147849,147862,DB06772,DB08865,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147858,147871,DB00511,DB08865,16,validation,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147859,147872,DB01092,DB08865,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147861,147874,DB01609,DB08865,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
147871,147884,DB00312,DB00199,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
147875,147888,DB09280,DB00199,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
147877,147890,DB00705,DB00199,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
147880,147893,DB01118,DB00199,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
147884,147897,DB00374,DB00199,75,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
147885,147898,DB01254,DB00199,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
147888,147901,DB02546,DB00199,75,validation,ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
147889,147902,DB00208,DB00199,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
147891,147904,DB01059,DB00199,75,validation,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
147895,147908,DB00543,DB00199,75,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
147896,147909,DB00540,DB00199,75,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
147900,147913,DB01242,DB00199,75,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
147906,147919,DB00285,DB00199,75,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
147910,147923,DB01263,DB00199,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
147914,147927,DB00220,DB00199,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
147916,147929,DB00582,DB00199,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
147919,147932,DB01026,DB00199,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
147920,147933,DB00246,DB00199,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
147921,147934,DB05521,DB00199,9,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
147927,147940,DB04953,DB00199,75,validation,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
147952,147965,DB00358,DB00199,75,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
147953,147966,DB00674,DB00199,75,validation,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
147957,147970,DB09080,DB00199,75,validation,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
147958,147971,DB00916,DB00199,75,validation,CC1=NC=C(N1CCO)[N+]([O-])=O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
147964,147977,DB08912,DB00199,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
147980,147993,DB01627,DB00199,12,validation,[H][C@](C)(O)[C@@]([H])(N=C(O)[C@]1([H])C[C@@]([H])(CCC)CN1C)[C@@]1([H])O[C@]([H])(SC)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
147988,148001,DB06717,DB00199,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
147989,148002,DB06210,DB00199,9,validation,CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
148000,148013,DB00794,DB00204,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148003,148016,DB00238,DB00204,9,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148009,148022,DB01601,DB00204,9,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148015,148028,DB00254,DB00204,9,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148016,148029,DB00370,DB00204,75,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148017,148030,DB00374,DB00204,75,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148024,148037,DB00936,DB00204,9,validation,OC(=O)C1=CC=CC=C1O,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148035,148048,DB00227,DB00204,9,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148044,148057,DB00501,DB00204,9,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148052,148065,DB01110,DB00204,9,validation,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148055,148068,DB06663,DB00204,75,validation,NCCCC[C@@H]1NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(OCC3=CC=CC=C3)C=C2)NC1=O)OC(=O)NCCN)C1=CC=CC=C1,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148059,148072,DB00862,DB00204,75,validation,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148069,148082,DB09074,DB00204,9,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148075,148088,DB00502,DB00204,75,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148076,148089,DB00246,DB00204,9,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148080,148093,DB01264,DB00204,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148083,148096,DB00224,DB00204,9,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148085,148098,DB00976,DB00204,9,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148089,148102,DB01072,DB00204,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148092,148105,DB00199,DB00204,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148102,148115,DB04868,DB00204,9,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148105,148118,DB00320,DB00204,9,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148116,148129,DB02513,DB00204,9,validation,CC(C)C1=CC=C(C)C=C1O,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148119,148132,DB08943,DB00204,9,validation,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=C(Cl)C=CC=C1Cl,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148120,148133,DB06820,DB00204,9,validation,ClC1=CC=C(CSC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148125,148138,DB01157,DB00204,9,validation,COC1=CC(NCC2=C(C)C3=C(C=C2)N=C(N)N=C3N)=CC(OC)=C1OC,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148132,148145,DB00251,DB00204,9,validation,CC(C)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148141,148154,DB00639,DB00204,9,validation,ClC1=CC=C(CCC(CN2C=CN=C2)SC2=C(Cl)C=CC=C2Cl)C=C1,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148147,148160,DB00334,DB00204,75,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148151,148164,DB01238,DB00204,75,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148153,148166,DB00818,DB00204,75,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148156,148169,DB00281,DB00204,49,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148157,148170,DB00555,DB00204,9,validation,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148161,148174,DB01403,DB00204,75,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148164,148177,DB00887,DB00204,75,validation,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148173,148186,DB01259,DB00204,75,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148177,148190,DB09082,DB00204,75,validation,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148180,148193,DB08912,DB00204,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148193,148206,DB00556,DB00204,75,validation,FC(F)(F)C(F)(F)C(F)(F)F,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148195,148208,DB01274,DB00204,75,validation,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148196,148209,DB08868,DB00204,49,validation,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148202,148215,DB00757,DB00204,75,validation,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148207,148220,DB00537,DB00204,75,validation,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148208,148221,DB09063,DB00204,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148213,148226,DB01324,DB00204,75,validation,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148221,148234,DB08881,DB00204,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148225,148238,DB02703,DB00204,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148226,148239,DB09048,DB00204,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148230,148243,DB01609,DB00204,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CN(CCOC1=CC=C(NS(C)(=O)=O)C=C1)CCC1=CC=C(NS(C)(=O)=O)C=C1
148234,148247,DB01591,DB04868,75,validation,O=C(O[C@H]1CN2CCC1CC2)N1CCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148238,148251,DB01370,DB04868,8,validation,[Al],CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148245,148258,DB01390,DB04868,8,validation,[Na+].OC([O-])=O,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148247,148260,DB00615,DB04868,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148248,148261,DB00252,DB04868,8,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148261,148274,DB00346,DB04868,75,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148280,148293,DB00344,DB04868,75,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148297,148310,DB00263,DB04868,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148306,148319,DB00203,DB04868,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148309,148322,DB00220,DB04868,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148316,148329,DB00246,DB04868,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148318,148331,DB04855,DB04868,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148326,148339,DB00976,DB04868,9,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148329,148342,DB01072,DB04868,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148330,148343,DB05351,DB04868,8,validation,CC1=C(OCC(F)(F)F)C=CN=C1C[S@@](=O)C1=NC2=CC=CC=C2N1,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148335,148348,DB00283,DB04868,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148336,148349,DB00736,DB04868,8,validation,COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148345,148358,DB08893,DB04868,75,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148349,148362,DB00656,DB04868,75,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148361,148374,DB00818,DB04868,75,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148376,148389,DB09080,DB04868,75,validation,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148387,148400,DB00529,DB04868,75,validation,OC(=O)P(O)(O)=O,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148391,148404,DB00983,DB04868,75,validation,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148393,148406,DB06699,DB04868,75,validation,CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=C(NC(N)=O)C=C1)NC(=O)[C@H](CC1=CC=C(NC(=O)[C@@H]2CC(=O)NC(=O)N2)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CC=CN=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC=C2C=CC=CC2=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148402,148415,DB01182,DB04868,9,validation,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148403,148416,DB00537,DB04868,75,validation,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148411,148424,DB01248,DB04868,25,validation,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148412,148425,DB09073,DB04868,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148415,148428,DB00247,DB04868,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148418,148431,DB06717,DB04868,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148419,148432,DB01396,DB04868,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148425,148438,DB01609,DB04868,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
148429,148442,DB00615,DB09078,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N
148432,148445,DB01320,DB09078,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N
148433,148446,DB00564,DB09078,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N
148439,148452,DB00673,DB09078,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N
148440,148453,DB00559,DB09078,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N
148451,148464,DB01254,DB09078,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N
148456,148469,DB00208,DB09078,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N
148459,148472,DB00343,DB09078,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N
148473,148486,DB00715,DB09078,75,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N
148499,148512,DB12332,DB09078,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N
148516,148529,DB06603,DB09078,75,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N
148528,148541,DB00363,DB09078,75,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N
148536,148549,DB00503,DB09078,75,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N
148537,148550,DB00207,DB09078,75,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N
148545,148558,DB00934,DB09078,75,validation,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N
148546,148559,DB00753,DB09078,75,validation,FC(F)OC(Cl)C(F)(F)F,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N
148563,148576,DB00916,DB09078,75,validation,CC1=NC=C(N1CCO)[N+]([O-])=O,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N
148570,148583,DB00808,DB09078,75,validation,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N
148576,148589,DB00871,DB09078,75,validation,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N
148587,148600,DB08868,DB09078,75,validation,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N
148588,148601,DB05039,DB09078,75,validation,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N
148589,148602,DB08864,DB09078,75,validation,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N
148599,148612,DB00390,DB09078,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N
148600,148613,DB01229,DB09078,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N
148602,148615,DB01248,DB09078,25,validation,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N
148610,148623,DB01396,DB09078,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N
148612,148625,DB00511,DB09078,16,validation,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N
148613,148626,DB01092,DB09078,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N
148614,148627,DB06210,DB09078,9,validation,CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N
148615,148628,DB09330,DB09078,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N
148616,148629,DB01609,DB09078,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N
148620,148633,DB00346,DB00556,75,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,FC(F)(F)C(F)(F)C(F)(F)F
148621,148634,DB01069,DB00556,75,validation,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C,FC(F)(F)C(F)(F)C(F)(F)F
148627,148640,DB01236,DB00556,75,validation,FCOC(C(F)(F)F)C(F)(F)F,FC(F)(F)C(F)(F)C(F)(F)F
148638,148651,DB00458,DB00556,75,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,FC(F)(F)C(F)(F)C(F)(F)F
148640,148653,DB00398,DB00556,75,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,FC(F)(F)C(F)(F)C(F)(F)F
148645,148658,DB06663,DB00556,75,validation,NCCCC[C@@H]1NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(OCC3=CC=CC=C3)C=C2)NC1=O)OC(=O)NCCN)C1=CC=CC=C1,FC(F)(F)C(F)(F)C(F)(F)F
148656,148669,DB01026,DB00556,75,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,FC(F)(F)C(F)(F)C(F)(F)F
148658,148671,DB00289,DB00556,75,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,FC(F)(F)C(F)(F)C(F)(F)F
148659,148672,DB00188,DB00556,75,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,FC(F)(F)C(F)(F)C(F)(F)F
148669,148682,DB01075,DB00556,75,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,FC(F)(F)C(F)(F)C(F)(F)F
148674,148687,DB00450,DB00556,75,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,FC(F)(F)C(F)(F)C(F)(F)F
148675,148688,DB00734,DB00556,75,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,FC(F)(F)C(F)(F)C(F)(F)F
148680,148693,DB01238,DB00556,75,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,FC(F)(F)C(F)(F)C(F)(F)F
148681,148694,DB00818,DB00556,75,validation,CC(C)C1=CC=CC(C(C)C)=C1O,FC(F)(F)C(F)(F)C(F)(F)F
148688,148701,DB00674,DB00556,75,validation,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3,FC(F)(F)C(F)(F)C(F)(F)F
148690,148703,DB00927,DB00556,75,validation,NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1,FC(F)(F)C(F)(F)C(F)(F)F
148691,148704,DB06825,DB00556,75,validation,CC(C)C[C@H](NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O,FC(F)(F)C(F)(F)C(F)(F)F
148699,148712,DB00808,DB00556,75,validation,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O,FC(F)(F)C(F)(F)C(F)(F)F
148704,148717,DB00983,DB00556,75,validation,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1,FC(F)(F)C(F)(F)C(F)(F)F
148707,148720,DB09083,DB00556,75,validation,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1,FC(F)(F)C(F)(F)C(F)(F)F
148713,148726,DB08868,DB00556,75,validation,CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1,FC(F)(F)C(F)(F)C(F)(F)F
148716,148729,DB00938,DB00556,75,validation,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1,FC(F)(F)C(F)(F)C(F)(F)F
148719,148732,DB01591,DB01165,75,validation,O=C(O[C@H]1CN2CCC1CC2)N1CCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
148722,148735,DB01069,DB01165,75,validation,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
148729,148742,DB02546,DB01165,75,validation,ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
148744,148757,DB00398,DB01165,75,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
148747,148760,DB00738,DB01165,75,validation,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
148748,148761,DB00104,DB01165,75,validation,[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
148752,148765,DB01263,DB01165,75,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
148753,148766,DB01268,DB01165,75,validation,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
148760,148773,DB00243,DB01165,75,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
148767,148780,DB04953,DB01165,75,validation,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
148773,148786,DB00420,DB01165,75,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
148774,148787,DB08893,DB01165,75,validation,NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
148777,148790,DB00207,DB01165,75,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
148781,148794,DB00450,DB01165,75,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
148795,148808,DB00358,DB01165,75,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
148805,148818,DB08871,DB01165,75,validation,[H][C@@]12O[C@@]3([H])CCC4CC(=O)C[C@H]5[C@H](C[C@H]6O[C@H](C[C@@H](C)C6=C)CC[C@@H]6O[C@H](CC6=C)CC[C@@]67C[C@@H](O[C@H]1[C@@H](O6)[C@@]3([H])O4)[C@@H]2O7)O[C@H](C[C@H](O)CN)[C@@H]5OC,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
148806,148819,DB09082,DB01165,75,validation,[H][C@](O)(CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C1=CC(CO)=C(O)C=C1,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
148807,148820,DB00218,DB01165,75,validation,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
148816,148829,DB09083,DB01165,75,validation,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
148825,148838,DB08864,DB01165,75,validation,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
148827,148840,DB00757,DB01165,75,validation,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
148830,148843,DB00537,DB01165,75,validation,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
148831,148844,DB00390,DB01165,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
148833,148846,DB01248,DB01165,25,validation,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
148841,148854,DB00915,DB00308,75,validation,NC12CC3CC(CC(C3)C1)C2,CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
148842,148855,DB00346,DB00308,75,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
148844,148857,DB00675,DB00308,75,validation,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1,CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
148851,148864,DB02546,DB00308,75,validation,ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1,CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
148853,148866,DB00608,DB00308,75,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
148857,148870,DB00543,DB00308,75,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
148862,148875,DB00215,DB00308,31,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
148869,148882,DB00263,DB00308,75,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
148871,148884,DB00104,DB00308,75,validation,[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O,CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
148872,148885,DB00280,DB00308,31,validation,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C,CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
148884,148897,DB00243,DB00308,75,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
148886,148899,DB01211,DB00308,75,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
148900,148913,DB00477,DB00308,75,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
148904,148917,DB00503,DB00308,75,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
148905,148918,DB00207,DB00308,75,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
148907,148920,DB00557,DB00308,75,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
148914,148927,DB01238,DB00308,75,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
148939,148952,DB00529,DB00308,75,validation,OC(=O)P(O)(O)=O,CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
148940,148953,DB00014,DB00308,75,validation,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O,CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
148945,148958,DB06788,DB00308,75,validation,CC(O)=O.CC(O)=O.[H][C@@](CO)(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[C@]([H])(CC1=CN=CN1)N=C(O)[C@]1([H])CCC(O)=N1)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=N[C@]([H])(CC1=CN(CC2=CC=CC=C2)C=N1)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=NCC,CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
148949,148962,DB06589,DB00308,75,validation,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1,CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
148959,148972,DB00938,DB00308,75,validation,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1,CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
148961,148974,DB01087,DB00308,75,validation,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1,CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
148973,148986,DB00915,DB00604,75,validation,NC12CC3CC(CC(C3)C1)C2,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
148981,148994,DB00312,DB00604,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
148986,148999,DB00559,DB00604,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
148987,149000,DB09280,DB00604,9,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
148989,149002,DB01601,DB00604,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
148991,149004,DB00346,DB00604,75,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
148995,149008,DB00254,DB00604,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
148999,149012,DB00412,DB00604,5,validation,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149001,149014,DB09167,DB00604,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149002,149015,DB00321,DB00604,49,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149006,149019,DB02546,DB00604,75,validation,ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149007,149020,DB08816,DB00604,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149026,149039,DB00359,DB00604,5,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149030,149043,DB01155,DB00604,75,validation,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149035,149048,DB01149,DB00604,9,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149037,149050,DB01137,DB00604,75,validation,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149038,149051,DB00501,DB00604,9,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149046,149059,DB00997,DB00604,5,validation,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149055,149068,DB00834,DB00604,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149057,149070,DB01268,DB00604,75,validation,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149058,149071,DB00862,DB00604,75,validation,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149064,149077,DB08865,DB00604,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149065,149078,DB00648,DB00604,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149070,149083,DB00257,DB00604,9,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149082,149095,DB00951,DB00604,5,validation,NNC(=O)C1=CC=NC=C1,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149086,149099,DB00270,DB00604,75,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149099,149112,DB00283,DB00604,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149101,149114,DB00736,DB00604,5,validation,COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149104,149117,DB09119,DB00604,5,validation,CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149105,149118,DB08899,DB00604,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149107,149120,DB05812,DB00604,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149111,149124,DB00363,DB00604,75,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149113,149126,DB04868,DB00604,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149126,149139,DB00207,DB00604,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149128,149141,DB00656,DB00604,75,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149138,149151,DB00793,DB00604,9,validation,ClC1=CC(Cl)=C(Cl)C=C1OCC#CI,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149148,149161,DB01007,DB00604,9,validation,ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149150,149163,DB03793,DB00604,9,validation,OC(=O)C1=CC=CC=C1,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149153,149166,DB01153,DB00604,9,validation,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CSC2=C1C=CC=C2Cl,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149155,149168,DB08958,DB00604,9,validation,CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149164,149177,DB00334,DB00604,75,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149166,149179,DB00313,DB00604,5,validation,CCCC(CCC)C(O)=O,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149167,149180,DB00753,DB00604,75,validation,FC(F)OC(Cl)C(F)(F)F,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149183,149196,DB00696,DB00604,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149185,149198,DB00248,DB00604,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149186,149199,DB01200,DB00604,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149194,149207,DB00743,DB00604,75,validation,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149197,149210,DB00218,DB00604,75,validation,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149198,149211,DB00808,DB00604,75,validation,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149208,149221,DB00710,DB00604,75,validation,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149209,149222,DB00714,DB00604,75,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149210,149223,DB06589,DB00604,75,validation,CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149214,149227,DB01274,DB00604,75,validation,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149218,149231,DB06402,DB00604,75,validation,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149219,149232,DB00938,DB00604,75,validation,OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149221,149234,DB01087,DB00604,75,validation,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149230,149243,DB01186,DB00604,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149234,149247,DB11730,DB00604,31,validation,CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(C=N3)N3CCNCC3)N=C2N1C1CCCC1,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149243,149256,DB05219,DB00604,5,validation,OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149245,149258,DB00549,DB00604,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149253,149266,DB08820,DB00604,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149256,149269,DB01128,DB00604,9,validation,CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149260,149273,DB09330,DB00604,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
149271,149284,DB01174,DB01087,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
149273,149286,DB00238,DB01087,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
149274,149287,DB01201,DB01087,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
149276,149289,DB00559,DB01087,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
149282,149295,DB00675,DB01087,75,validation,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
149296,149309,DB00608,DB01087,75,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
149297,149310,DB01015,DB01087,75,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
149300,149313,DB00543,DB01087,75,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
149305,149318,DB01151,DB01087,75,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
149306,149319,DB00215,DB01087,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
149308,149321,DB00458,DB01087,75,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
149310,149323,DB01149,DB01087,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
149323,149336,DB00862,DB01087,75,validation,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
149330,149343,DB00582,DB01087,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
149339,149352,DB04855,DB01087,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
149345,149358,DB00270,DB01087,75,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
149347,149360,DB09065,DB01087,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
149358,149371,DB08899,DB01087,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
149369,149382,DB01075,DB01087,75,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
149372,149385,DB00207,DB01087,75,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
149378,149391,DB00334,DB01087,75,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
149385,149398,DB01623,DB01087,75,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
149389,149402,DB09118,DB01087,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
149390,149403,DB00674,DB01087,75,validation,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
149401,149414,DB01259,DB01087,75,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
149411,149424,DB00440,DB01087,75,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
149414,149427,DB06699,DB01087,75,validation,CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=C(NC(N)=O)C=C1)NC(=O)[C@H](CC1=CC=C(NC(=O)[C@@H]2CC(=O)NC(=O)N2)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CC=CN=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC=C2C=CC=CC2=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
149421,149434,DB01274,DB01087,75,validation,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
149433,149446,DB00379,DB01087,5,validation,CC(N)COC1=C(C)C=CC=C1C,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
149438,149451,DB00589,DB01087,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
149444,149457,DB06717,DB01087,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
149449,149462,DB01591,DB00014,75,validation,O=C(O[C@H]1CN2CCC1CC2)N1CCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
149450,149463,DB00915,DB00014,75,validation,NC12CC3CC(CC(C3)C1)C2,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
149459,149472,DB02546,DB00014,75,validation,ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
149463,149476,DB00344,DB00014,75,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
149468,149481,DB01242,DB00014,75,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
149475,149488,DB06663,DB00014,75,validation,NCCCC[C@@H]1NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(OCC3=CC=CC=C3)C=C2)NC1=O)OC(=O)NCCN)C1=CC=CC=C1,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
149478,149491,DB01268,DB00014,75,validation,CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
149482,149495,DB00582,DB00014,75,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
149484,149497,DB00243,DB00014,75,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
149485,149498,DB01026,DB00014,75,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
149489,149502,DB04953,DB00014,75,validation,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
149491,149504,DB00622,DB00014,75,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
149509,149522,DB01403,DB00014,75,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
149512,149525,DB01233,DB00014,75,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
149513,149526,DB00927,DB00014,75,validation,NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
149517,149530,DB01259,DB00014,75,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
149522,149535,DB08912,DB00014,75,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
149527,149540,DB06699,DB00014,75,validation,CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=C(NC(N)=O)C=C1)NC(=O)[C@H](CC1=CC=C(NC(=O)[C@@H]2CC(=O)NC(=O)N2)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CC=CN=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC=C2C=CC=CC2=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
149528,149541,DB09083,DB00014,75,validation,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
149541,149554,DB06772,DB00014,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
149545,149558,DB01092,DB00014,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
149547,149560,DB01591,DB06402,75,validation,O=C(O[C@H]1CN2CCC1CC2)N1CCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149552,149565,DB00370,DB06402,75,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149554,149567,DB01254,DB06402,75,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149557,149570,DB02546,DB06402,75,validation,ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149559,149572,DB00608,DB06402,75,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149561,149574,DB00726,DB06402,75,validation,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149564,149577,DB00540,DB06402,75,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149567,149580,DB01155,DB06402,75,validation,CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149570,149583,DB00715,DB06402,75,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149574,149587,DB00263,DB06402,75,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149575,149588,DB00738,DB06402,75,validation,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149585,149598,DB00220,DB06402,75,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149586,149599,DB00582,DB06402,75,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149591,149604,DB00502,DB06402,75,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149592,149605,DB00289,DB06402,75,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149593,149606,DB00188,DB06402,75,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149594,149607,DB00270,DB06402,75,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149599,149612,DB00622,DB06402,75,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149600,149613,DB01232,DB06402,75,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149602,149615,DB00477,DB06402,75,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149610,149623,DB00450,DB06402,75,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149611,149624,DB00734,DB06402,75,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149613,149626,DB00334,DB06402,75,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149617,149630,DB00904,DB06402,75,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149624,149637,DB00358,DB06402,75,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149630,149643,DB01165,DB06402,75,validation,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149632,149645,DB01259,DB06402,75,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149639,149652,DB08912,DB06402,75,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149644,149657,DB00871,DB06402,75,validation,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149650,149663,DB00714,DB06402,75,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149656,149669,DB01195,DB06402,75,validation,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149658,149671,DB00757,DB06402,75,validation,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149659,149672,DB01087,DB06402,75,validation,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149660,149673,DB01182,DB06402,75,validation,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149661,149674,DB00889,DB06402,75,validation,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O
149668,149681,DB01370,DB00705,8,validation,[Al],CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149673,149686,DB09281,DB00705,8,validation,[Mg++].[Mg++].[O-][Si](=O)O[Si]([O-])([O-])O[Si]([O-])=O,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149675,149688,DB01390,DB00705,8,validation,[Na+].OC([O-])=O,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149676,149689,DB08938,DB00705,8,validation,[OH-].[Mg++].[Al+3].[O-]S([O-])(=O)=O,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149677,149690,DB00615,DB00705,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149678,149691,DB00252,DB00705,8,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149681,149694,DB00564,DB00705,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149682,149695,DB00564,DB00705,8,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149694,149707,DB00254,DB00705,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149697,149710,DB06605,DB00705,8,validation,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149699,149712,DB12598,DB00705,8,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149703,149716,DB04898,DB00705,8,validation,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149709,149722,DB06228,DB00705,8,validation,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149711,149724,DB04876,DB00705,8,validation,OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149722,149735,DB01012,DB00705,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149728,149741,DB00213,DB00705,8,validation,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149729,149742,DB05521,DB00705,8,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149732,149745,DB01264,DB00705,8,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149735,149748,DB09065,DB00705,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149736,149749,DB00976,DB00705,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149741,149754,DB00448,DB00705,8,validation,CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149747,149760,DB01129,DB00705,8,validation,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149748,149761,DB08873,DB00705,8,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149751,149764,DB00320,DB00705,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149756,149769,DB06216,DB00705,0,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149762,149775,DB00585,DB00705,0,validation,CNC(NCCSCC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149766,149779,DB09063,DB00705,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149767,149780,DB01340,DB00705,8,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149772,149785,DB00492,DB00705,8,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149778,149791,DB08881,DB00705,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149780,149793,DB06290,DB00705,8,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149788,149801,DB00247,DB00705,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149790,149803,DB09048,DB00705,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149791,149804,DB06717,DB00705,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
149804,149817,DB01390,DB09146,0,validation,[Na+].OC([O-])=O,O.O.O.[OH-].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[Na+].[Na+].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
149819,149832,DB00927,DB09146,0,validation,NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1,O.O.O.[OH-].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[Na+].[Na+].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
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149845,149858,DB00585,DB01112,0,validation,CNC(NCCSCC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O,[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CC=CO1)C(O)=O
149855,149868,DB09281,DB01254,0,validation,[Mg++].[Mg++].[O-][Si](=O)O[Si]([O-])([O-])O[Si]([O-])=O,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1
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149891,149904,DB01026,DB01254,9,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1
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149894,149907,DB00289,DB01254,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1
149896,149909,DB00224,DB01254,9,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1
149897,149910,DB09065,DB01254,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1
149904,149917,DB00863,DB01254,0,validation,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1
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149911,149924,DB00531,DB01254,17,validation,ClCCN(CCCl)P1(=O)NCCCO1,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1
149923,149936,DB09073,DB01254,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1
149924,149937,DB06290,DB01254,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1
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149927,149940,DB00247,DB01254,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1
149929,149942,DB02703,DB01254,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1
149931,149944,DB06717,DB01254,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1
149936,149949,DB06210,DB01254,9,validation,CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1
149941,149954,DB09275,DB01592,0,validation,[K+].[K+].[K+].[Bi+3].OC(=O)CC(O)(CC([O-])=O)C(O)=O.OC(=O)CC(O)(CC([O-])=O)C(O)=O,[Fe]
149943,149956,DB01370,DB01592,0,validation,[Al],[Fe]
149954,149967,DB00751,DB01592,0,validation,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21,[Fe]
149971,149984,DB00585,DB01592,0,validation,CNC(NCCSCC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O,[Fe]
149974,149987,DB00722,DB01592,25,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,[Fe]
149976,149989,DB09477,DB01592,25,validation,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O,[Fe]
149979,149992,DB00519,DB01592,25,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,[Fe]
150001,150014,DB00751,DB01416,0,validation,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21,[H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O
150004,150017,DB00863,DB01416,0,validation,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O,[H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O
150031,150044,DB00213,DB09147,0,validation,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O
150034,150047,DB00736,DB09147,0,validation,COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1,[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O
150035,150048,DB00863,DB09147,0,validation,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O,[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O
150039,150052,DB06216,DB09147,0,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O
150047,150060,DB03754,DB00847,12,validation,NC(CO)(CO)CO,NCCS
150055,150068,DB01390,DB00847,12,validation,[Na+].OC([O-])=O,NCCS
150059,150072,DB01142,DB00847,12,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,NCCS
150060,150073,DB00501,DB00847,12,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,NCCS
150064,150077,DB00736,DB00847,12,validation,COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1,NCCS
150068,150081,DB00334,DB00847,12,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,NCCS
150073,150086,DB00585,DB00847,12,validation,CNC(NCCSCC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O,NCCS
150076,150089,DB00915,DB01232,75,validation,NC12CC3CC(CC(C3)C1)C2,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1
150081,150094,DB00794,DB01232,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1
150082,150095,DB01174,DB01232,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1
150084,150097,DB00238,DB01232,8,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1
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150098,150111,DB00608,DB01232,75,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1
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150115,150128,DB00220,DB01232,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1
150116,150129,DB00648,DB01232,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1
150121,150134,DB00213,DB01232,9,validation,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1
150123,150136,DB00289,DB01232,75,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1
150124,150137,DB00224,DB01232,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1
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150132,150145,DB00283,DB01232,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1
150137,150150,DB01129,DB01232,9,validation,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1
150138,150151,DB08873,DB01232,8,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1
150146,150159,DB00207,DB01232,75,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1
150149,150162,DB01189,DB01232,75,validation,FC(F)OC(F)C(F)(F)F,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1
150151,150164,DB00934,DB01232,75,validation,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1
150159,150172,DB01403,DB01232,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1
150167,150180,DB01165,DB01232,75,validation,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1
150173,150186,DB00529,DB01232,75,validation,OC(=O)P(O)(O)=O,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1
150174,150187,DB00014,DB01232,75,validation,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1
150179,150192,DB06788,DB01232,75,validation,CC(O)=O.CC(O)=O.[H][C@@](CO)(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[C@]([H])(CC1=CN=CN1)N=C(O)[C@]1([H])CCC(O)=N1)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=N[C@]([H])(CC1=CN(CC2=CC=CC=C2)C=N1)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=NCC,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1
150185,150198,DB00757,DB01232,75,validation,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1
150193,150206,DB00247,DB01232,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1
150199,150212,DB00940,DB00224,8,validation,CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12
150207,150220,DB00238,DB00224,8,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12
150214,150227,DB00751,DB00224,8,validation,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12
150215,150228,DB01142,DB00224,8,validation,[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12
150219,150232,DB00285,DB00224,8,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12
150225,150238,DB00257,DB00224,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12
150234,150247,DB00283,DB00224,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12
150237,150250,DB00863,DB00224,8,validation,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12
150238,150251,DB01129,DB00224,8,validation,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12
150242,150255,DB00334,DB00224,8,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12
150245,150258,DB00927,DB00224,8,validation,NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12
150250,150263,DB01182,DB00224,9,validation,CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12
150255,150268,DB02703,DB00224,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12
150258,150271,DB00900,DB00224,8,validation,OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1NC=NC2=O,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12
150259,150272,DB09330,DB00224,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12
150262,150275,DB00940,DB00220,8,validation,CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C
150264,150277,DB01045,DB00220,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C
150270,150283,DB00238,DB00220,11,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C
150278,150291,DB00446,DB00220,5,validation,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C
150281,150294,DB00501,DB00220,8,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C
150286,150299,DB00257,DB00220,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C
150291,150304,DB05351,DB00220,11,validation,CC1=C(OCC(F)(F)F)C=CN=C1C[S@@](=O)C1=NC2=CC=CC=C2N1,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C
150299,150312,DB00863,DB00220,8,validation,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C
150301,150314,DB08873,DB00220,8,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C
150304,150317,DB09120,DB00220,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C
150310,150323,DB08806,DB00220,8,validation,CC(=O)OCC(=O)NCCCOC1=CC=CC(CN2CCCCC2)=C1,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C
150312,150325,DB00353,DB00220,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C
150328,150341,DB06724,DB01072,0,validation,[Ca++].[O-]C([O-])=O,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
150334,150347,DB08938,DB01072,0,validation,[OH-].[Mg++].[Al+3].[O-]S([O-])(=O)=O,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
150342,150355,DB01201,DB01072,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
150343,150356,DB00673,DB01072,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
150345,150358,DB00559,DB01072,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
150347,150360,DB01069,DB01072,8,validation,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
150350,150363,DB09167,DB01072,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
150367,150380,DB00625,DB01072,8,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
150374,150387,DB00283,DB01072,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
150378,150391,DB01129,DB01072,0,validation,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
150380,150393,DB08933,DB01072,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
150381,150394,DB00338,DB01072,0,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
150383,150396,DB09198,DB01072,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
150387,150400,DB00927,DB01072,8,validation,NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
150396,150409,DB01101,DB01072,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
150402,150415,DB00300,DB01072,8,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
150409,150422,DB09330,DB01072,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
150412,150425,DB09275,DB08912,8,validation,[K+].[K+].[K+].[Bi+3].OC(=O)CC(O)(CC([O-])=O)C(O)=O.OC(=O)CC(O)(CC([O-])=O)C(O)=O,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1
150413,150426,DB03754,DB08912,8,validation,NC(CO)(CO)CO,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1
150414,150427,DB01370,DB08912,8,validation,[Al],CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1
150415,150428,DB09104,DB08912,8,validation,[OH-].[OH-].[Mg++],CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1
150428,150441,DB00176,DB08912,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1
150430,150443,DB00834,DB08912,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1
150434,150447,DB00213,DB08912,8,validation,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1
150436,150449,DB09054,DB08912,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1
150442,150455,DB00334,DB08912,8,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1
150450,150463,DB02703,DB08912,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1
150452,150465,DB06717,DB08912,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1
150457,150470,DB01609,DB08912,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1
150461,150474,DB01320,DB01263,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1
150462,150475,DB00564,DB01263,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1
150464,150477,DB01174,DB01263,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1
150467,150480,DB01201,DB01263,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1
150473,150486,DB00751,DB01263,8,validation,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1
150479,150492,DB00196,DB01263,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1
150491,150504,DB01264,DB01263,5,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1
150494,150507,DB00976,DB01263,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1
150500,150513,DB00863,DB01263,8,validation,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1
150506,150519,DB00334,DB01263,8,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1
150511,150524,DB08806,DB01263,8,validation,CC(=O)OCC(=O)NCCCOC1=CC=CC(CN2CCCCC2)=C1,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1
150529,150542,DB09104,DB01026,8,validation,[OH-].[OH-].[Mg++],CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
150532,150545,DB13595,DB01026,8,validation,O.[Mg++].[Al+3].[Al+3].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-],CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
150537,150550,DB00615,DB01026,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
150538,150551,DB01045,DB01026,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
150543,150556,DB00312,DB01026,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
150545,150558,DB01201,DB01026,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
150548,150561,DB01069,DB01026,8,validation,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
150557,150570,DB00196,DB01026,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
150565,150578,DB00289,DB01026,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
150572,150585,DB00863,DB01026,8,validation,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
150584,150597,DB00585,DB01026,8,validation,CNC(NCCSCC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
150586,150599,DB08864,DB01026,8,validation,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
150591,150604,DB02703,DB01026,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
150592,150605,DB09048,DB01026,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
150597,150610,DB00940,DB01066,8,validation,CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12,[H][C@]12SCC(\C=C/C3=C(C)N=CS3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O
150602,150615,DB06724,DB01066,8,validation,[Ca++].[O-]C([O-])=O,[H][C@]12SCC(\C=C/C3=C(C)N=CS3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O
150603,150616,DB06723,DB01066,8,validation,[OH-].[OH-].[OH-].[Al+3],[H][C@]12SCC(\C=C/C3=C(C)N=CS3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O
150607,150620,DB01390,DB01066,8,validation,[Na+].OC([O-])=O,[H][C@]12SCC(\C=C/C3=C(C)N=CS3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O
150612,150625,DB00501,DB01066,8,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,[H][C@]12SCC(\C=C/C3=C(C)N=CS3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O
150616,150629,DB00736,DB01066,8,validation,COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1,[H][C@]12SCC(\C=C/C3=C(C)N=CS3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O
150628,150641,DB01370,DB01167,8,validation,[Al],CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1
150636,150649,DB08938,DB01167,8,validation,[OH-].[Mg++].[Al+3].[O-]S([O-])(=O)=O,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1
150640,150653,DB00564,DB01167,8,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1
150642,150655,DB01174,DB01167,8,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1
150645,150658,DB01201,DB01167,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1
150651,150664,DB00254,DB01167,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1
150652,150665,DB00932,DB01167,9,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1
150655,150668,DB00176,DB01167,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1
150656,150669,DB01149,DB01167,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1
150659,150672,DB00196,DB01167,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1
150671,150684,DB01072,DB01167,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1
150672,150685,DB05351,DB01167,8,validation,CC1=C(OCC(F)(F)F)C=CN=C1C[S@@](=O)C1=NC2=CC=CC=C2N1,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1
150682,150695,DB00364,DB01167,0,validation,O[Al](O)OS(=O)(=O)OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1
150690,150703,DB09073,DB01167,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1
150697,150710,DB00900,DB01167,0,validation,OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1NC=NC2=O,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1
150706,150719,DB00312,DB01319,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
150710,150723,DB00559,DB01319,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
150712,150725,DB01069,DB01319,8,validation,CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
150716,150729,DB00751,DB01319,8,validation,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
150721,150734,DB01234,DB01319,8,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
150730,150743,DB00582,DB01319,10,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
150736,150749,DB06730,DB01319,11,validation,CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@]2(O)C#C,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
150743,150756,DB00270,DB01319,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
150749,150762,DB06713,DB01319,11,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(C=C3CC[C@@]21[H])=NO,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
150757,150770,DB08873,DB01319,8,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
150760,150773,DB00320,DB01319,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
150763,150776,DB00334,DB01319,8,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
150769,150782,DB00353,DB01319,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
150770,150783,DB08912,DB01319,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
150772,150785,DB08881,DB01319,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
150774,150787,DB06290,DB01319,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
150775,150788,DB00699,DB01319,25,validation,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
150777,150790,DB02703,DB01319,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
150785,150798,DB00794,DB00968,66,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O
150789,150802,DB01351,DB00968,66,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O
150796,150809,DB00421,DB00968,41,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O
150797,150810,DB00706,DB00968,25,validation,CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O
150800,150813,DB00346,DB00968,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O
150802,150815,DB00374,DB00968,66,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O
150803,150816,DB01236,DB00968,25,validation,FCOC(C(F)(F)F)C(F)(F)F,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O
150816,150829,DB04896,DB00968,80,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O
150823,150836,DB00264,DB00968,25,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O
150824,150837,DB00285,DB00968,80,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O
150833,150846,DB00484,DB00968,46,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O
150835,150848,DB06267,DB00968,46,validation,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O
150839,150852,DB00268,DB00968,25,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O
150845,150858,DB00681,DB00968,25,validation,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O
150849,150862,DB00295,DB00968,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O
150855,150868,DB01238,DB00968,66,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O
150865,150878,DB00697,DB00968,25,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O
150873,150886,DB00353,DB00968,61,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O
150895,150908,DB00390,DB00968,51,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O
150897,150910,DB09292,DB00968,25,validation,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O
150917,150930,DB00384,DB00968,25,validation,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O
150928,150941,DB00413,DB00968,25,validation,CCCN[C@H]1CCC2=C(C1)SC(N)=N2,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O
150932,150945,DB00435,DB00968,25,validation,[N]=O,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O
150933,150946,DB00703,DB00968,25,validation,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O
150936,150949,DB00881,DB00968,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O
150943,150956,DB00606,DB00968,66,validation,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O
150952,150965,DB01592,DB00968,8,validation,[Fe],C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O
150966,150979,DB00673,DB06603,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO
150972,150985,DB00254,DB06603,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO
150976,150989,DB00661,DB06603,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO
150977,150990,DB02546,DB06603,75,validation,ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO
150987,151000,DB00104,DB06603,75,validation,[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO
150988,151001,DB06663,DB06603,75,validation,NCCCC[C@@H]1NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(OCC3=CC=CC=C3)C=C2)NC1=O)OC(=O)NCCN)C1=CC=CC=C1,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO
150991,151004,DB01263,DB06603,9,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO
151002,151015,DB00243,DB06603,9,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO
151005,151018,DB00246,DB06603,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO
151011,151024,DB00976,DB06603,9,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO
151012,151025,DB04953,DB06603,75,validation,CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO
151017,151030,DB00091,DB06603,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO
151030,151043,DB00753,DB06603,75,validation,FC(F)OC(Cl)C(F)(F)F,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO
151038,151051,DB00927,DB06603,75,validation,NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO
151050,151063,DB08912,DB06603,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO
151057,151070,DB06788,DB06603,75,validation,CC(O)=O.CC(O)=O.[H][C@@](CO)(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[C@]([H])(CC1=CN=CN1)N=C(O)[C@]1([H])CCC(O)=N1)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=N[C@]([H])(CC1=CN(CC2=CC=CC=C2)C=N1)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=NCC,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO
151058,151071,DB01001,DB06603,75,validation,CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO
151059,151072,DB00710,DB06603,75,validation,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO
151062,151075,DB05039,DB06603,75,validation,CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO
151068,151081,DB00889,DB06603,49,validation,CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO
151070,151083,DB09063,DB06603,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO
151081,151094,DB02703,DB06603,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO
151083,151096,DB01396,DB06603,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO
151088,151101,DB01609,DB06603,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO
151092,151105,DB01154,DB00771,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151093,151106,DB00564,DB00771,25,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151098,151111,DB00418,DB00771,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151110,151123,DB00344,DB00771,25,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151111,151124,DB00543,DB00771,25,validation,ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151118,151131,DB01580,DB00771,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151123,151136,DB00625,DB00771,25,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151125,151138,DB00349,DB00771,25,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151126,151139,DB00273,DB00771,25,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151127,151140,DB00363,DB00771,25,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151136,151149,DB01563,DB00771,25,validation,OC(O)C(Cl)(Cl)Cl,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151138,151151,DB12532,DB00771,25,validation,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151152,151165,DB00653,DB00771,53,validation,[Mg++].[O-]S([O-])(=O)=O,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151162,151175,DB00334,DB00771,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151164,151177,DB01209,DB00771,25,validation,[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151165,151178,DB01452,DB00771,25,validation,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151166,151179,DB00831,DB00771,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151169,151182,DB00405,DB00771,25,validation,CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151172,151185,DB00408,DB00771,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151177,151190,DB00593,DB00771,25,validation,CCC1(C)CC(=O)NC1=O,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151179,151192,DB00801,DB00771,25,validation,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151181,151194,DB00527,DB00771,25,validation,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151191,151204,DB00434,DB00771,25,validation,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151192,151205,DB00433,DB00771,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151197,151210,DB04842,DB00771,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151198,151211,DB13323,DB00771,25,validation,ClC=C(Cl)Cl,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151201,151214,DB00237,DB00771,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151204,151217,DB00721,DB00771,25,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151210,151223,DB01267,DB00771,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151216,151229,DB01178,DB00771,25,validation,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151228,151241,DB00623,DB00771,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151230,151243,DB01192,DB00771,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151235,151248,DB00907,DB00771,25,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151239,151252,DB00186,DB00771,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151243,151256,DB00296,DB00771,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151257,151270,DB01623,DB00771,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151259,151272,DB01587,DB00771,25,validation,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151265,151278,DB00962,DB00771,25,validation,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151269,151282,DB00455,DB00771,25,validation,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151270,151283,DB00454,DB00771,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151275,151288,DB00647,DB00771,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151289,151302,DB09009,DB00771,25,validation,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151293,151306,DB00829,DB00771,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
151296,151309,DB09244,DB00176,78,validation,CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F
151299,151312,DB01626,DB00176,78,validation,CN(CC#C)CC1=CC=CC=C1,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F
151302,151315,DB00474,DB00176,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F
151314,151327,DB01264,DB00176,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F
151315,151328,DB09065,DB00176,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F
151330,151343,DB00557,DB00176,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F
151332,151345,DB00450,DB00176,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F
151333,151346,DB00653,DB00176,53,validation,[Mg++].[O-]S([O-])(=O)=O,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F
151339,151352,DB00434,DB00176,12,validation,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F
151341,151354,DB00237,DB00176,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F
151347,151360,DB00490,DB00176,78,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F
151356,151369,DB00854,DB00176,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F
151359,151372,DB00353,DB00176,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F
151364,151377,DB06201,DB00176,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F
151388,151401,DB01377,DB01076,8,validation,O=[Mg],CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151391,151404,DB00375,DB01076,8,validation,ClCC1CO1.NCCNCCNCCNCCN,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151397,151410,DB00794,DB01076,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151400,151413,DB00238,DB01076,25,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151404,151417,DB00559,DB01076,6,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151405,151418,DB09280,DB01076,9,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151417,151430,DB00370,DB01076,25,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151419,151432,DB01254,DB01076,25,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151423,151436,DB01098,DB01076,25,validation,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151437,151450,DB04898,DB01076,9,validation,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151440,151453,DB00959,DB01076,25,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151441,151454,DB00472,DB01076,25,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151443,151456,DB01016,DB01076,25,validation,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151444,151457,DB00316,DB01076,25,validation,CC(=O)NC1=CC=C(O)C=C1,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151446,151459,DB00006,DB01076,9,validation,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151472,151485,DB00997,DB01076,25,validation,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151480,151493,DB06203,DB01076,9,validation,CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151482,151495,DB01132,DB01076,5,validation,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151484,151497,DB00834,DB01076,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151488,151501,DB13179,DB01076,25,validation,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151491,151504,DB01319,DB01076,9,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151507,151520,DB00951,DB01076,25,validation,NNC(=O)C1=CC=NC=C1,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151518,151531,DB06636,DB01076,25,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151519,151532,DB00872,DB01076,25,validation,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151521,151534,DB01085,DB01076,25,validation,CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151522,151535,DB06414,DB01076,8,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151524,151537,DB00199,DB01076,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151525,151538,DB00091,DB01076,9,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151535,151548,DB01232,DB01076,9,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151540,151553,DB00338,DB01076,25,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151546,151559,DB00381,DB01076,25,validation,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151547,151560,DB00207,DB01076,70,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151556,151569,DB00877,DB01076,25,validation,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151563,151576,DB00653,DB01076,25,validation,[Mg++].[O-]S([O-])(=O)=O,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151574,151587,DB04946,DB01076,25,validation,COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151579,151592,DB00455,DB01076,25,validation,CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151586,151599,DB00677,DB01076,9,validation,CC(C)OP(F)(=O)OC(C)C,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151588,151601,DB00353,DB01076,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151601,151614,DB01087,DB01076,25,validation,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151607,151620,DB06694,DB01076,25,validation,CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151609,151622,DB01190,DB01076,25,validation,[H][C@@](C)(Cl)[C@@]([H])(N=C(O)[C@]1([H])C[C@@]([H])(CCC)CN1C)[C@@]1([H])O[C@]([H])(SC)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151611,151624,DB00393,DB01076,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151614,151627,DB01054,DB01076,25,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151623,151636,DB08992,DB01076,25,validation,CCC1=CC=C(C=C1)C(=O)C(C)CN1CCCCC1,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151630,151643,DB01186,DB01076,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151636,151649,DB01275,DB01076,25,validation,NNC1=NN=CC2=CC=CC=C12,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151639,151652,DB00519,DB01076,9,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151654,151667,DB00444,DB01076,25,validation,[H][C@]12COC(=O)[C@]1([H])[C@]([H])(C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@]2([H])O[C@]1([H])O[C@]2([H])CO[C@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]1([H])O)C1=CC=CS1,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151658,151671,DB09073,DB01076,25,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151662,151675,DB06290,DB01076,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151667,151680,DB00701,DB01076,9,validation,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151668,151681,DB05265,DB01076,9,validation,[H][C@@]12CCC3=CC(C(C)C)=C(C=C3[C@@]1(C)CCC[C@@]2(C)C(O)=O)S(O)(=O)=O,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151669,151682,DB01597,DB01076,9,validation,N[C@@H](CSCCCC\C=C(/NC(=O)[C@H]1CC1(C)C)C(=O)O)C(=O)O,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151671,151684,DB00212,DB01076,9,validation,[H][C@@](CC1=CC=CC=C1)(CS(=O)(=O)C(C)(C)C)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CC1CCCCC1)[C@@]([H])(O)[C@@]([H])(O)C1CC1,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151672,151685,DB09570,DB01076,9,validation,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151675,151688,DB01394,DB01076,70,validation,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151677,151690,DB00589,DB01076,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151678,151691,DB08896,DB01076,25,validation,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151683,151696,DB00627,DB01076,25,validation,OC(=O)C1=CN=CC=C1,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151692,151705,DB06774,DB01076,25,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C\C(C)C)=C1,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151693,151706,DB08811,DB01076,25,validation,CCC1C2=CC(OC)=C(OC)C=C2C(=NN=C1C)C1=CC(OC)=C(OC)C=C1,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151697,151710,DB08820,DB01076,25,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151698,151711,DB01764,DB01076,25,validation,[H]\C1=C(\[H])/C(/C)=C([H])/[C@@]([H])(O)CC(=O)CC2=NC(=CO2)C(=O)N2CC[C@]([H])([C@]2([H])C(=O)O[C@]([H])(C(C)C)[C@]([H])(C)\C([H])=C([H])\C(O)=NC1)S(=O)(=O)CCN(CC)CC,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151710,151723,DB01559,DB01076,25,validation,CCC1=CC2=C(S1)N(C)C(=O)CN=C2C1=CC=CC=C1Cl,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151712,151725,DB00973,DB01076,25,validation,O[C@@H](CC[C@@H]1[C@H](N(C1=O)C1=CC=C(F)C=C1)C1=CC=C(O)C=C1)C1=CC=C(F)C=C1,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151714,151727,DB11574,DB01076,25,validation,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CNC(=N3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151717,151730,DB09102,DB01076,9,validation,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C,CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
151727,151740,DB00908,DB00805,5,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1
151732,151745,DB00705,DB00805,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1
151734,151747,DB00924,DB00805,78,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1
151735,151748,DB00975,DB00805,12,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1
151737,151750,DB00932,DB00805,5,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1
151739,151752,DB09289,DB00805,25,validation,CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1
151746,151759,DB00476,DB00805,5,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1
151756,151769,DB00591,DB00805,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1
151763,151776,DB00324,DB00805,25,validation,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1
151766,151779,DB00663,DB00805,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1
151767,151780,DB00860,DB00805,25,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1
151768,151781,DB13158,DB00805,25,validation,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1
151769,151782,DB04574,DB00805,25,validation,C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1
151774,151787,DB00687,DB00805,25,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1
151780,151793,DB01104,DB00805,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1
151789,151802,DB00764,DB00805,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1
151794,151807,DB02187,DB00805,25,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1
151797,151810,DB01222,DB00805,25,validation,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1
151799,151812,DB08970,DB00805,25,validation,[H][C@@]12CC(=C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@]([H])(O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1
151801,151814,DB00285,DB00805,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1
151804,151817,DB00257,DB00805,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1
151813,151826,DB01264,DB00805,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1
151821,151834,DB09291,DB00805,5,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1
151824,151837,DB00349,DB00805,5,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1
151826,151839,DB05812,DB00805,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1
151828,151841,DB04868,DB00805,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1
151840,151853,DB01452,DB00805,25,validation,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1
151854,151867,DB00323,DB00805,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1
151855,151868,DB11609,DB00805,25,validation,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1
151862,151875,DB00488,DB00805,73,validation,CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C,CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1
151873,151886,DB06723,DB00227,8,validation,[OH-].[OH-].[OH-].[Al+3],[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
151887,151900,DB00238,DB00227,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
151888,151901,DB01201,DB00227,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
151890,151903,DB00559,DB00227,6,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
151892,151905,DB00599,DB00227,9,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
151893,151906,DB01601,DB00227,9,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
151894,151907,DB01118,DB00227,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
151895,151908,DB00278,DB00227,9,validation,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
151898,151911,DB06412,DB00227,9,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)\C(C[C@]12C)=C/O,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
151900,151913,DB02709,DB00227,9,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
151904,151917,DB00932,DB00227,9,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
151913,151926,DB00006,DB00227,9,validation,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
151917,151930,DB01151,DB00227,9,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
151928,151941,DB06203,DB00227,9,validation,CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
151931,151944,DB00196,DB00227,9,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
151945,151958,DB00289,DB00227,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
151950,151963,DB09065,DB00227,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
151951,151964,DB00976,DB00227,9,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
151960,151973,DB00863,DB00227,9,validation,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
151966,151979,DB09120,DB00227,9,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
151968,151981,DB01011,DB00227,9,validation,CC(C)(C(=O)C1=CN=CC=C1)C1=CN=CC=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
151980,151993,DB00239,DB00227,25,validation,ClC1=CC(Cl)=C(CO\N=C(/CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
151985,151998,DB09118,DB00227,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
151994,152007,DB09063,DB00227,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
151995,152008,DB01321,DB00227,9,validation,CO[C@H]1[C@H](OC(=O)C)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)CC(C)C)[C@](C)(O)C2)[C@H](N(C)C)[C@H]1O,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
151996,152009,DB06694,DB00227,25,validation,CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
151997,152010,DB09090,DB00227,25,validation,COC1=C(OC)C=C(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)C(Br)=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
152002,152015,DB09231,DB00227,25,validation,COC(=O)C1=C(C)NC(C)=C([C@@H]1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)O[C@@H]1CCCN(CC2=CC=CC=C2)C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
152003,152016,DB09230,DB00227,25,validation,CC(C)OC(=O)C1=C(C)NC(N)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC1CN(C1)C(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
152010,152023,DB01340,DB00227,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
152033,152046,DB05265,DB00227,9,validation,[H][C@@]12CCC3=CC(C(C)C)=C(C=C3[C@@]1(C)CCC[C@@]2(C)C(O)=O)S(O)(=O)=O,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
152036,152049,DB00212,DB00227,9,validation,[H][C@@](CC1=CC=CC=C1)(CS(=O)(=O)C(C)(C)C)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CC1CCCCC1)[C@@]([H])(O)[C@@]([H])(O)C1CC1,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
152046,152059,DB00819,DB00227,9,validation,CC(=O)NC1=NN=C(S1)S(N)(=O)=O,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
152053,152066,DB01071,DB00227,9,validation,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
152064,152077,DB04839,DB00227,9,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
152072,152085,DB09275,DB09270,8,validation,[K+].[K+].[K+].[Bi+3].OC(=O)CC(O)(CC([O-])=O)C(O)=O.OC(=O)CC(O)(CC([O-])=O)C(O)=O,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152080,152093,DB01377,DB09270,8,validation,O=[Mg],COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152090,152103,DB01220,DB09270,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152091,152104,DB00559,DB09270,6,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152095,152108,DB00705,DB09270,9,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152096,152109,DB01118,DB09270,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152098,152111,DB00675,DB09270,9,validation,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152099,152112,DB00773,DB09270,9,validation,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152111,152124,DB09216,DB09270,25,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152113,152126,DB00661,DB09270,9,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152121,152134,DB00343,DB09270,9,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152125,152138,DB00472,DB09270,9,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152130,152143,DB00227,DB09270,9,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152131,152144,DB00176,DB09270,9,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152142,152155,DB00398,DB09270,9,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152148,152161,DB01234,DB09270,9,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152149,152162,DB00741,DB09270,9,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152169,152182,DB00582,DB09270,9,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152173,152186,DB00257,DB09270,9,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152177,152190,DB00502,DB09270,9,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152184,152197,DB01264,DB09270,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152194,152207,DB00872,DB09270,9,validation,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152195,152208,DB00921,DB09270,9,validation,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152198,152211,DB00448,DB09270,9,validation,CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152199,152212,DB00199,DB09270,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152203,152216,DB00622,DB09270,9,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152206,152219,DB08873,DB09270,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152207,152220,DB00255,DB09270,9,validation,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152208,152221,DB01232,DB09270,9,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152212,152225,DB00320,DB09270,9,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152213,152226,DB00338,DB09270,9,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152218,152231,DB01011,DB09270,9,validation,CC(C)(C(=O)C1=CN=CC=C1)C1=CN=CC=C1,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152221,152234,DB00745,DB09270,9,validation,NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152236,152249,DB00653,DB09270,25,validation,[Mg++].[O-]S([O-])(=O)=O,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152237,152250,DB00334,DB09270,9,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152238,152251,DB00404,DB09270,9,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152239,152252,DB00313,DB09270,9,validation,CCCC(CCC)C(O)=O,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152246,152259,DB00813,DB09270,9,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152253,152266,DB00647,DB09270,9,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152254,152267,DB00356,DB09270,9,validation,ClC1=CC2=C(OC(=O)N2)C=C1,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152264,152277,DB01253,DB09270,9,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152282,152295,DB01115,DB09270,9,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152287,152300,DB09230,DB09270,25,validation,CC(C)OC(=O)C1=C(C)NC(N)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC1CN(C1)C(C1=CC=CC=C1)C1=CC=CC=C1,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152291,152304,DB00528,DB09270,9,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152297,152310,DB04920,DB09270,25,validation,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152298,152311,DB00668,DB09270,9,validation,CNC[C@H](O)C1=CC(O)=C(O)C=C1,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152304,152317,DB00435,DB09270,9,validation,[N]=O,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152311,152324,DB00444,DB09270,9,validation,[H][C@]12COC(=O)[C@]1([H])[C@]([H])(C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@]2([H])O[C@]1([H])O[C@]2([H])CO[C@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]1([H])O)C1=CC=CS1,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152319,152332,DB00549,DB09270,9,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152324,152337,DB09055,DB09270,70,validation,CC1=[N+]([O-])C=C(N=C1)C(O)=O,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152325,152338,DB01394,DB09270,70,validation,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152327,152340,DB08896,DB09270,9,validation,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152328,152341,DB05381,DB09270,9,validation,NCCC1=CNC=N1,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152329,152342,DB00627,DB09270,25,validation,OC(=O)C1=CN=CC=C1,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152331,152344,DB11633,DB09270,25,validation,[H][C@](C)(C1=NC(=CS1)C1=CC=C(C=C1)C#N)[C@](O)(CN1C=NC=N1)C1=C(F)C=CC(F)=C1,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152335,152348,DB08827,DB09270,9,validation,FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)C2=C(C=CC=C2)C2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2C2=CC=CC=C12,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152337,152350,DB02701,DB09270,25,validation,NC(=O)C1=CC=CN=C1,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152354,152367,DB00778,DB09270,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
152365,152378,DB00780,DB01098,9,validation,NNCCC1=CC=CC=C1,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152366,152379,DB01171,DB01098,5,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152377,152390,DB09281,DB01098,8,validation,[Mg++].[Mg++].[O-][Si](=O)O[Si]([O-])([O-])O[Si]([O-])=O,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152378,152391,DB01377,DB01098,8,validation,O=[Mg],CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152386,152399,DB00794,DB01098,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152390,152403,DB01201,DB01098,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152391,152404,DB00673,DB01098,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152395,152408,DB09280,DB01098,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152401,152414,DB00972,DB01098,9,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152404,152417,DB04743,DB01098,25,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152408,152421,DB06412,DB01098,9,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)\C(C[C@]12C)=C/O,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152416,152429,DB09216,DB01098,25,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152426,152439,DB01393,DB01098,70,validation,CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152429,152442,DB01059,DB01098,9,validation,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152430,152443,DB00758,DB01098,9,validation,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152443,152456,DB00359,DB01098,5,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152449,152462,DB00641,DB01098,9,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152457,152470,DB00501,DB01098,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152461,152474,DB01380,DB01098,9,validation,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152465,152478,DB01234,DB01098,9,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152480,152493,DB00285,DB01098,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152481,152494,DB06335,DB01098,9,validation,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152487,152500,DB00196,DB01098,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152488,152501,DB00333,DB01098,9,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152493,152506,DB00582,DB01098,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152494,152507,DB01167,DB01098,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152497,152510,DB00257,DB01098,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152500,152513,DB01211,DB01098,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152501,152514,DB00502,DB01098,9,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152503,152516,DB00213,DB01098,5,validation,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152514,152527,DB00224,DB01098,9,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152528,152541,DB00736,DB01098,5,validation,COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152529,152542,DB00763,DB01098,9,validation,CN1C=CNC1=S,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152532,152545,DB09119,DB01098,8,validation,CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152534,152547,DB06413,DB01098,5,validation,NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152542,152555,DB08933,DB01098,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152543,152556,DB04868,DB01098,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152549,152562,DB00503,DB01098,9,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152550,152563,DB06712,DB01098,9,validation,COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152553,152566,DB00381,DB01098,9,validation,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152556,152569,DB00520,DB01098,9,validation,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152557,152570,DB08943,DB01098,25,validation,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=C(Cl)C=CC=C1Cl,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152563,152576,DB00877,DB01098,9,validation,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152565,152578,DB01127,DB01098,9,validation,ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152569,152582,DB00734,DB01098,9,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152578,152591,DB00898,DB01098,9,validation,CCO,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152581,152594,DB04946,DB01098,9,validation,COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152583,152596,DB01587,DB01098,9,validation,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152584,152597,DB00281,DB01098,9,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152595,152608,DB00696,DB01098,9,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152610,152623,DB09063,DB01098,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152613,152626,DB06694,DB01098,25,validation,CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152625,152638,DB09236,DB01098,25,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152629,152642,DB08992,DB01098,25,validation,CCC1=CC=C(C=C1)C(=O)C(C)CN1CCCCC1,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152636,152649,DB01186,DB01098,9,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152638,152651,DB00722,DB01098,9,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152640,152653,DB01229,DB01098,9,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152641,152654,DB09477,DB01098,9,validation,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152642,152655,DB00177,DB01098,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152643,152656,DB01275,DB01098,9,validation,NNC1=NN=CC2=CC=CC=C12,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152652,152665,DB00178,DB01098,9,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152655,152668,DB08881,DB01098,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152669,152682,DB00762,DB01098,9,validation,CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=C1C=C(OC(=O)N1CCC(CC1)N1CCCCC1)C=C2,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152686,152699,DB06817,DB01098,70,validation,CN1C(=O)C(O)=C(N=C1C(C)(C)NC(=O)C1=NN=C(C)O1)C(=O)NCC1=CC=C(F)C=C1,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152687,152700,DB00589,DB01098,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152690,152703,DB00699,DB01098,25,validation,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152692,152705,DB05381,DB01098,9,validation,NCCC1=CNC=N1,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152702,152715,DB06774,DB01098,9,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C\C(C)C)=C1,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152711,152724,DB02703,DB01098,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152713,152726,DB09048,DB01098,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152714,152727,DB01128,DB01098,9,validation,CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152718,152731,DB01217,DB01098,9,validation,CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152728,152741,DB09102,DB01098,9,validation,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C,CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
152739,152752,DB00752,DB06212,9,validation,NC1CC1C1=CC=CC=C1,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152740,152753,DB01062,DB06212,9,validation,CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152741,152754,DB00615,DB06212,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152743,152756,DB01045,DB06212,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152747,152760,DB01174,DB06212,8,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152749,152762,DB00238,DB06212,8,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152754,152767,DB00599,DB06212,9,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152764,152777,DB00370,DB06212,9,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152770,152783,DB00661,DB06212,9,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152774,152787,DB00446,DB06212,9,validation,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152776,152789,DB01059,DB06212,9,validation,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152778,152791,DB00175,DB06212,9,validation,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152786,152799,DB00468,DB06212,9,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152788,152801,DB00176,DB06212,9,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152791,152804,DB00624,DB06212,9,validation,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152792,152805,DB00641,DB06212,9,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152794,152807,DB00588,DB06212,9,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152798,152811,DB00501,DB06212,9,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152800,152813,DB01104,DB06212,9,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152801,152814,DB01380,DB06212,9,validation,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152802,152815,DB01241,DB06212,9,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152807,152820,DB00741,DB06212,9,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152809,152822,DB00619,DB06212,9,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152816,152829,DB01110,DB06212,9,validation,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152821,152834,DB00820,DB06212,9,validation,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152826,152839,DB00220,DB06212,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152828,152841,DB00648,DB06212,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152840,152853,DB05521,DB06212,9,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152849,152862,DB00224,DB06212,9,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152850,152863,DB09065,DB06212,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152863,152876,DB00622,DB06212,9,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152864,152877,DB08899,DB06212,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152870,152883,DB00363,DB06212,9,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152872,152885,DB04868,DB06212,9,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152875,152888,DB09238,DB06212,9,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152877,152890,DB00503,DB06212,9,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152879,152892,DB01011,DB06212,9,validation,CC(C)(C(=O)C1=CN=CC=C1)C1=CN=CC=C1,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152887,152900,DB01127,DB06212,9,validation,ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152889,152902,DB06204,DB06212,25,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152890,152903,DB00611,DB06212,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152898,152911,DB00802,DB06212,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152902,152915,DB00327,DB06212,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152903,152916,DB00708,DB06212,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152906,152919,DB00652,DB06212,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152907,152920,DB01100,DB06212,9,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152909,152922,DB01192,DB06212,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152911,152924,DB00898,DB06212,9,validation,CCO,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152915,152928,DB08815,DB06212,9,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152917,152930,DB00281,DB06212,9,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152927,152940,DB00683,DB06212,9,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152931,152944,DB00358,DB06212,9,validation,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152933,152946,DB00696,DB06212,9,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152934,152947,DB00353,DB06212,9,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152936,152949,DB01200,DB06212,9,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152937,152950,DB01253,DB06212,9,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152939,152952,DB01259,DB06212,9,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152940,152953,DB08912,DB06212,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152956,152969,DB00668,DB06212,9,validation,CNC[C@H](O)C1=CC(O)=C(O)C=C1,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152959,152972,DB00796,DB06212,30,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152961,152974,DB01275,DB06212,9,validation,NNC1=NN=CC2=CC=CC=C12,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152964,152977,DB00956,DB06212,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152967,152980,DB01206,DB06212,9,validation,ClCCN(N=O)C(=O)NC1CCCCC1,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152983,152996,DB08896,DB06212,9,validation,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152985,152998,DB00259,DB06212,9,validation,NC1=CC=C(C=C1)S(N)(=O)=O,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
152996,153009,DB01764,DB06212,9,validation,[H]\C1=C(\[H])/C(/C)=C([H])/[C@@]([H])(O)CC(=O)CC2=NC(=CO2)C(=O)N2CC[C@]([H])([C@]2([H])C(=O)O[C@]([H])(C(C)C)[C@]([H])(C)\C([H])=C([H])\C(O)=NC1)S(=O)(=O)CCN(CC)CC,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
153004,153017,DB00396,DB06212,9,validation,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
153006,153019,DB00778,DB06212,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
153013,153026,DB11574,DB06212,9,validation,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CNC(=N3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
153021,153034,DB01609,DB06212,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2
153029,153042,DB06724,DB08864,8,validation,[Ca++].[O-]C([O-])=O,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153032,153045,DB00252,DB08864,8,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153036,153049,DB00607,DB08864,8,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=CC=CC=C12)C(O)=O,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153049,153062,DB01118,DB08864,9,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153050,153063,DB00972,DB08864,9,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153055,153068,DB00254,DB08864,9,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153058,153071,DB06412,DB08864,9,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)\C(C[C@]12C)=C/O,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153062,153075,DB00661,DB08864,9,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153067,153080,DB00208,DB08864,9,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153069,153082,DB00343,DB08864,9,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153071,153084,DB01406,DB08864,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC3=C(C[C@]12C)C=NO3,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153073,153086,DB00472,DB08864,9,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153087,153100,DB01333,DB08864,8,validation,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153088,153101,DB00636,DB08864,8,validation,CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153092,153105,DB01149,DB08864,9,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153095,153108,DB00240,DB08864,8,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153103,153116,DB01234,DB08864,8,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153104,153117,DB00741,DB08864,9,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153108,153121,DB00263,DB08864,9,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153110,153123,DB08882,DB08864,9,validation,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153111,153124,DB06700,DB08864,8,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153114,153127,DB00285,DB08864,9,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153120,153133,DB13179,DB08864,9,validation,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153127,153140,DB01167,DB08864,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153128,153141,DB09074,DB08864,9,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153130,153143,DB00257,DB08864,9,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153131,153144,DB01211,DB08864,9,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153133,153146,DB06730,DB08864,9,validation,CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@]2(O)C#C,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153143,153156,DB01264,DB08864,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153146,153159,DB00882,DB08864,9,validation,CCN(CC)CCOC1=CC=C(C=C1)C(=C(Cl)C1=CC=CC=C1)C1=CC=CC=C1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153147,153160,DB00270,DB08864,9,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153153,153166,DB06636,DB08864,9,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153161,153174,DB00091,DB08864,9,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153163,153176,DB06697,DB08864,8,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153165,153178,DB00763,DB08864,9,validation,CN1C=CNC1=S,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153167,153180,DB00273,DB08864,8,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153173,153186,DB08873,DB08864,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153175,153188,DB01232,DB08864,9,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153180,153193,DB00338,DB08864,9,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153186,153199,DB01011,DB08864,9,validation,CC(C)(C(=O)C1=CN=CC=C1)C1=CN=CC=C1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153192,153205,DB00783,DB08864,8,validation,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153193,153206,DB00520,DB08864,9,validation,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153207,153220,DB01100,DB08864,9,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153217,153230,DB00683,DB08864,9,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153219,153232,DB00829,DB08864,9,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153220,153233,DB09118,DB08864,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153222,153235,DB00989,DB08864,9,validation,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153224,153237,DB00927,DB08864,8,validation,NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153229,153242,DB01200,DB08864,9,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153230,153243,DB01253,DB08864,9,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153231,153244,DB00916,DB08864,9,validation,CC1=NC=C(N1CCO)[N+]([O-])=O,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153233,153246,DB08912,DB08864,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153235,153248,DB01001,DB08864,9,validation,CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153238,153251,DB00604,DB08864,9,validation,CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153241,153254,DB01321,DB08864,9,validation,CO[C@H]1[C@H](OC(=O)C)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)CC(C)C)[C@](C)(O)C2)[C@H](N(C)C)[C@H]1O,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153242,153255,DB01190,DB08864,9,validation,[H][C@@](C)(Cl)[C@@]([H])(N=C(O)[C@]1([H])C[C@@]([H])(CCC)CN1C)[C@@]1([H])O[C@]([H])(SC)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153244,153257,DB01054,DB08864,9,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153249,153262,DB00668,DB08864,9,validation,CNC[C@H](O)C1=CC(O)=C(O)C=C1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153253,153266,DB01029,DB08864,9,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153269,153282,DB01032,DB08864,8,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153276,153289,DB06201,DB08864,8,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153287,153300,DB00481,DB08864,9,validation,OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153298,153311,DB13139,DB08864,9,validation,CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153300,153313,DB01128,DB08864,9,validation,CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153307,153320,DB00759,DB08864,9,validation,[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153308,153321,DB01559,DB08864,9,validation,CCC1=CC2=C(S1)N(C)C(=O)CN=C2C1=CC=CC=C1Cl,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153309,153322,DB00637,DB08864,9,validation,COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153310,153323,DB00973,DB08864,9,validation,O[C@@H](CC[C@@H]1[C@H](N(C1=O)C1=CC=C(F)C=C1)C1=CC=C(O)C=C1)C1=CC=C(F)C=C1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153312,153325,DB11574,DB08864,9,validation,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CNC(=N3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153315,153328,DB01170,DB08864,8,validation,NC(N)=NCCN1CCCCCCC1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153317,153330,DB04911,DB08864,8,validation,[H][C@]12NC(=O)[C@]([H])(NC(=O)[C@]3([H])NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)C4=CC(Cl)=C(OC5=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6C[C@](C)(NCC7=CC=C(C=C7)C7=CC=C(Cl)C=C7)[C@@H](O)[C@H](C)O6)C(OC6=C(Cl)C=C(C=C6)[C@H]1O[C@H]1C[C@](C)(N)[C@@H](O)[C@H](C)O1)=CC3=C5)C=C4)C1=CC(=C(O)C=C1)C1=C(C=C(O)C=C1O)[C@H](NC2=O)C(O)=O,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153319,153332,DB12070,DB08864,9,validation,COC1=CC=CC(=C1)N1CCN(CC1)C1=NC2=C(C=CC=C2F)[C@H](CC(O)=O)N1C1=CC(=CC=C1OC)C(F)(F)F,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153322,153335,DB13879,DB08864,9,validation,CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC\C=C\C(F)(F)C2=NC3=C(C=CC=C3)N=C2O[C@@H]2C[C@H](N(C2)C1=O)C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153327,153340,DB12267,DB08864,8,validation,COC1=CC(=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)N1CCC(CC1)N1CCN(C)CC1,CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1
153340,153353,DB00794,DB00613,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1
153343,153356,DB00418,DB00613,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1
153344,153357,DB09280,DB00613,9,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1
153345,153358,DB00451,DB00613,9,validation,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1
153350,153363,DB00675,DB00613,5,validation,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1
153352,153365,DB00814,DB00613,9,validation,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1
153358,153371,DB00321,DB00613,9,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1
153362,153375,DB01393,DB00613,9,validation,CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1
153366,153379,DB08880,DB00613,5,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1
153369,153382,DB00482,DB00613,9,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1
153373,153386,DB01015,DB00613,9,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1
153377,153390,DB00641,DB00613,9,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1
153381,153394,DB01124,DB00613,9,validation,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1
153383,153396,DB00764,DB00613,9,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1
153386,153399,DB01132,DB00613,9,validation,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1
153393,153406,DB00625,DB00613,9,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1
153407,153420,DB01232,DB00613,9,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1
153408,153421,DB04868,DB00613,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1
153409,153422,DB04868,DB00613,9,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1
153412,153425,DB06712,DB00613,9,validation,COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1
153419,153432,DB00907,DB00613,9,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1
153423,153436,DB01259,DB00613,5,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1
153426,153439,DB00440,DB00613,9,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1
153441,153454,DB00549,DB00613,9,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1
153443,153456,DB01685,DB00613,9,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1
153444,153457,DB01394,DB00613,9,validation,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1
153450,153463,DB08901,DB00613,9,validation,CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1
153455,153468,DB01609,DB00613,9,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1
153458,153471,DB00471,DB00613,9,validation,OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1
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153461,153474,DB00752,DB00175,9,validation,NC1CC1C1=CC=CC=C1,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153463,153476,DB09275,DB00175,8,validation,[K+].[K+].[K+].[Bi+3].OC(=O)CC(O)(CC([O-])=O)C(O)=O.OC(=O)CC(O)(CC([O-])=O)C(O)=O,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153464,153477,DB03754,DB00175,8,validation,NC(CO)(CO)CO,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153465,153478,DB01370,DB00175,8,validation,[Al],[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153467,153480,DB06724,DB00175,8,validation,[Ca++].[O-]C([O-])=O,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153472,153485,DB01390,DB00175,8,validation,[Na+].OC([O-])=O,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153473,153486,DB08938,DB00175,8,validation,[OH-].[Mg++].[Al+3].[O-]S([O-])(=O)=O,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153475,153488,DB00615,DB00175,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153496,153509,DB04743,DB00175,25,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153499,153512,DB00370,DB00175,9,validation,CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153500,153513,DB06412,DB00175,9,validation,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)\C(C[C@]12C)=C/O,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153504,153517,DB01097,DB00175,5,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153506,153519,DB01039,DB00175,25,validation,CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153508,153521,DB01166,DB00175,9,validation,O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153514,153527,DB00208,DB00175,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153529,153542,DB00176,DB00175,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153531,153544,DB00443,DB00175,9,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153537,153550,DB01149,DB00175,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153542,153555,DB01104,DB00175,9,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153543,153556,DB01380,DB00175,9,validation,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153544,153557,DB01241,DB00175,70,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153551,153564,DB01138,DB00175,9,validation,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153557,153570,DB00912,DB00175,9,validation,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153565,153578,DB00196,DB00175,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153580,153593,DB04855,DB00175,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153581,153594,DB05521,DB00175,9,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153587,153600,DB00188,DB00175,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153597,153610,DB01085,DB00175,9,validation,CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153605,153618,DB00622,DB00175,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153609,153622,DB01129,DB00175,9,validation,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153613,153626,DB00363,DB00175,9,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153617,153630,DB00338,DB00175,5,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153641,153654,DB00734,DB00175,9,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153645,153658,DB00313,DB00175,5,validation,CCCC(CCC)C(O)=O,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153648,153661,DB00907,DB00175,9,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153649,153662,DB00996,DB00175,25,validation,NCC1(CC(O)=O)CCCCC1,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153651,153664,DB00818,DB00175,9,validation,CC(C)C1=CC=CC(C(C)C)=C1O,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153657,153670,DB00555,DB00175,25,validation,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153660,153673,DB00356,DB00175,9,validation,ClC1=CC2=C(OC(=O)N2)C=C1,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153665,153678,DB00989,DB00175,9,validation,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153676,153689,DB01001,DB00175,9,validation,CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153677,153690,DB01087,DB00175,9,validation,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153682,153695,DB01321,DB00175,9,validation,CO[C@H]1[C@H](OC(=O)C)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)CC(C)C)[C@](C)(O)C2)[C@H](N(C)C)[C@H]1O,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153683,153696,DB06694,DB00175,25,validation,CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153686,153699,DB09227,DB00175,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153689,153702,DB01115,DB00175,9,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153693,153706,DB09231,DB00175,25,validation,COC(=O)C1=C(C)NC(C)=C([C@@H]1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)O[C@@H]1CCCN(CC2=CC=CC=C2)C1,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153695,153708,DB09236,DB00175,25,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153703,153716,DB01074,DB00175,25,validation,C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153706,153719,DB01186,DB00175,9,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153709,153722,DB01275,DB00175,9,validation,NNC1=NN=CC2=CC=CC=C12,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153711,153724,DB00678,DB00175,5,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153716,153729,DB01206,DB00175,9,validation,ClCCN(N=O)C(=O)NC1CCCCC1,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153724,153737,DB06287,DB00175,9,validation,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153725,153738,DB01248,DB00175,9,validation,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153726,153739,DB09073,DB00175,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153727,153740,DB00322,DB00175,5,validation,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153728,153741,DB00762,DB00175,9,validation,CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=C1C=C(OC(=O)N1CCC(CC1)N1CCCCC1)C=C2,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153742,153755,DB00247,DB00175,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153746,153759,DB11633,DB00175,25,validation,[H][C@](C)(C1=NC(=CS1)C1=CC=C(C=C1)C#N)[C@](O)(CN1C=NC=N1)C1=C(F)C=CC(F)=C1,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153752,153765,DB02701,DB00175,25,validation,NC(=O)C1=CC=CN=C1,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153765,153778,DB13874,DB00175,9,validation,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153770,153783,DB00759,DB00175,9,validation,[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153776,153789,DB06717,DB00175,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153780,153793,DB06210,DB00175,9,validation,CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153781,153794,DB09330,DB00175,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
153792,153805,DB06723,DB08860,8,validation,[OH-].[OH-].[OH-].[Al+3],O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
153794,153807,DB09281,DB08860,8,validation,[Mg++].[Mg++].[O-][Si](=O)O[Si]([O-])([O-])O[Si]([O-])=O,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
153815,153828,DB01118,DB08860,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
153826,153839,DB02709,DB08860,9,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
153838,153851,DB01628,DB08860,9,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
153860,153873,DB00624,DB08860,9,validation,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
153861,153874,DB00641,DB08860,9,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
153877,153890,DB01095,DB08860,5,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
153880,153893,DB00263,DB08860,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
153891,153904,DB00203,DB08860,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
153893,153906,DB13179,DB08860,9,validation,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
153895,153908,DB00333,DB08860,9,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
153907,153920,DB00502,DB08860,9,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
153911,153924,DB00625,DB08860,5,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
153912,153925,DB06595,DB08860,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
153915,153928,DB01264,DB08860,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
153916,153929,DB00188,DB08860,9,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
153932,153945,DB00091,DB08860,9,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
153935,153948,DB00622,DB08860,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
153936,153949,DB00863,DB08860,9,validation,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
153937,153950,DB05812,DB08860,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
153940,153953,DB00255,DB08860,9,validation,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
153948,153961,DB09238,DB08860,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
153949,153962,DB09120,DB08860,9,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
153954,153967,DB00381,DB08860,9,validation,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
153957,153970,DB00520,DB08860,9,validation,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
153960,153973,DB09040,DB08860,25,validation,C[C@@H](N1CCC(=C)CC1)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
153962,153975,DB00251,DB08860,25,validation,CC(C)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
153972,153985,DB00334,DB08860,9,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
153996,154009,DB00353,DB08860,9,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
153998,154011,DB01200,DB08860,9,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
154011,154024,DB00864,DB08860,9,validation,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
154013,154026,DB06694,DB08860,25,validation,CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
154014,154027,DB09090,DB08860,25,validation,COC1=C(OC)C=C(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)C(Br)=C1,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
154016,154029,DB09227,DB08860,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
154017,154030,DB00393,DB08860,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
154018,154031,DB01244,DB08860,25,validation,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
154019,154032,DB01115,DB08860,9,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
154026,154039,DB09235,DB08860,25,validation,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
154030,154043,DB01023,DB08860,5,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
154043,154056,DB00703,DB08860,9,validation,CN1N=C(SC1=NC(C)=O)S(N)(=O)=O,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
154051,154064,DB01101,DB08860,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
154052,154065,DB00444,DB08860,9,validation,[H][C@]12COC(=O)[C@]1([H])[C@]([H])(C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@]2([H])O[C@]1([H])O[C@]2([H])CO[C@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]1([H])O)C1=CC=CS1,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
154062,154075,DB00549,DB08860,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
154072,154085,DB00627,DB08860,25,validation,OC(=O)C1=CN=CC=C1,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
154074,154087,DB11633,DB08860,25,validation,[H][C@](C)(C1=NC(=CS1)C1=CC=C(C=C1)C#N)[C@](O)(CN1C=NC=N1)C1=C(F)C=CC(F)=C1,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
154078,154091,DB08827,DB08860,9,validation,FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)C2=C(C=CC=C2)C2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2C2=CC=CC=C12,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
154085,154098,DB01071,DB08860,9,validation,C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
154087,154100,DB01764,DB08860,9,validation,[H]\C1=C(\[H])/C(/C)=C([H])/[C@@]([H])(O)CC(=O)CC2=NC(=CO2)C(=O)N2CC[C@]([H])([C@]2([H])C(=O)O[C@]([H])(C(C)C)[C@]([H])(C)\C([H])=C([H])\C(O)=NC1)S(=O)(=O)CCN(CC)CC,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
154093,154106,DB13874,DB08860,9,validation,CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
154096,154109,DB01217,DB08860,9,validation,CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
154098,154111,DB00759,DB08860,9,validation,[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
154102,154115,DB01369,DB08860,9,validation,[H][C@@]12CCCN1C(=O)[C@@H](CC)NC(=O)[C@@H](NC(=O)C1=NC=CC=C1O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@]1([H])CC(=O)[C@]([H])(CS[C@@H]3CN4CCC3CC4)CN1C(=O)[C@H](CC1=CC=C(C=C1)N(C)C)N(C)C2=O)C1=CC=CC=C1,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
154103,154116,DB11574,DB08860,9,validation,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CNC(=N3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
154104,154117,DB06717,DB08860,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
154106,154119,DB09102,DB08860,9,validation,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C,O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O
154113,154126,DB01171,DB00758,11,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154119,154132,DB00564,DB00758,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154121,154134,DB01174,DB00758,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154124,154137,DB01201,DB00758,25,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154127,154140,DB01220,DB00758,25,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154130,154143,DB01601,DB00758,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154132,154145,DB00686,DB00758,25,validation,O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O)[C@H](OS(O)(=O)=O)[C@H]2OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]1OS(O)(=O)=O,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154141,154154,DB01207,DB00758,45,validation,OC(=O)CCCCO\N=C(\C1=CN=CC=C1)C1=CC(=CC=C1)C(F)(F)F,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154144,154157,DB00975,DB00758,45,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154147,154160,DB07615,DB00758,12,validation,COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154158,154171,DB00208,DB00758,11,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154160,154173,DB08880,DB00758,8,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154173,154186,DB00215,DB00758,11,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154179,154192,DB01104,DB00758,11,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154182,154195,DB00619,DB00758,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154184,154197,DB00997,DB00758,5,validation,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154191,154204,DB01319,DB00758,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154192,154205,DB00220,DB00758,11,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154199,154212,DB00257,DB00758,11,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154204,154217,DB00213,DB00758,11,validation,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154210,154223,DB00289,DB00758,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154216,154229,DB00976,DB00758,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154241,154254,DB00169,DB00758,11,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154243,154256,DB09120,DB00758,11,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154244,154257,DB06712,DB00758,12,validation,COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154251,154264,DB00313,DB00758,5,validation,CCCC(CCC)C(O)=O,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154256,154269,DB00555,DB00758,12,validation,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154260,154273,DB09063,DB00758,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154262,154275,DB09090,DB00758,12,validation,COC1=C(OC)C=C(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)C(Br)=C1,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154269,154282,DB09232,DB00758,12,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154270,154283,DB09231,DB00758,12,validation,COC(=O)C1=C(C)NC(C)=C([C@@H]1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)O[C@@H]1CCCN(CC2=CC=CC=C2)C1,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154285,154298,DB08881,DB00758,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154289,154302,DB09053,DB00758,25,validation,NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154293,154306,DB00379,DB00758,5,validation,CC(N)COC1=C(C)C=CC=C1C,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154297,154310,DB01685,DB00758,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154300,154313,DB00277,DB00758,5,validation,CN1C2=C(NC=N2)C(=O)N(C)C1=O,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154306,154319,DB04839,DB00758,8,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
154313,154326,DB00794,DB01558,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1
154314,154327,DB01174,DB01558,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1
154324,154337,DB01601,DB01558,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1
154334,154347,DB00208,DB01558,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1
154336,154349,DB00343,DB01558,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1
154338,154351,DB01017,DB01558,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1
154341,154354,DB00215,DB01558,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1
154344,154357,DB01104,DB01558,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1
154348,154361,DB00263,DB01558,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1
154353,154366,DB00203,DB01558,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1
154360,154373,DB00582,DB01558,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1
154366,154379,DB01026,DB01558,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1
154370,154383,DB00213,DB01558,5,validation,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1
154371,154384,DB04855,DB01558,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1
154380,154393,DB09065,DB01558,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1
154409,154422,DB00366,DB01558,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1
154411,154424,DB08883,DB01558,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1
154415,154428,DB00557,DB01558,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1
154419,154432,DB01189,DB01558,25,validation,FC(F)OC(F)C(F)(F)F,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1
154426,154439,DB00295,DB01558,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1
154427,154440,DB00802,DB01558,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1
154434,154447,DB00206,DB01558,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1
154444,154457,DB00875,DB01558,25,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1
154446,154459,DB00753,DB01558,25,validation,FC(F)OC(Cl)C(F)(F)F,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1
154452,154465,DB01192,DB01558,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1
154461,154474,DB00962,DB01558,25,validation,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1
154462,154475,DB00844,DB01558,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1
154463,154476,DB00454,DB01558,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1
154484,154497,DB08820,DB01558,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1
154486,154499,DB02703,DB01558,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1
154498,154511,DB01320,DB00203,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1
154501,154514,DB01174,DB00203,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1
154502,154515,DB00312,DB00203,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1
154505,154518,DB00673,DB00203,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1
154508,154521,DB01601,DB00203,9,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1
154514,154527,DB09167,DB00203,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1
154515,154528,DB06605,DB00203,9,validation,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1
154516,154529,DB00932,DB00203,9,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1
154519,154532,DB00446,DB00203,5,validation,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1
154527,154540,DB00227,DB00203,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1
154528,154541,DB00176,DB00203,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1
154530,154543,DB00715,DB00203,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1
154533,154546,DB00501,DB00203,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1
154539,154552,DB08882,DB00203,9,validation,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1
154540,154553,DB06203,DB00203,9,validation,CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1
154541,154554,DB06335,DB00203,9,validation,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1
154549,154562,DB00582,DB00203,9,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1
154578,154591,DB08873,DB00203,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1
154581,154594,DB00320,DB00203,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1
154583,154596,DB01075,DB00203,5,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1
154589,154602,DB09118,DB00203,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1
154595,154608,DB09063,DB00203,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1
154600,154613,DB01197,DB00203,9,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1
154608,154621,DB08881,DB00203,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1
154609,154622,DB00205,DB00203,5,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1
154618,154631,DB00701,DB00203,9,validation,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1
154628,154641,DB02703,DB00203,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1
154634,154647,DB01609,DB00203,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1
154648,154661,DB00673,DB01179,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@H]2O
154653,154666,DB01118,DB01179,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@H]2O
154660,154673,DB00472,DB01179,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@H]2O
154661,154674,DB00227,DB01179,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@H]2O
154665,154678,DB00501,DB01179,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@H]2O
154674,154687,DB00196,DB01179,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@H]2O
154683,154696,DB00257,DB01179,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@H]2O
154685,154698,DB01026,DB01179,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@H]2O
154688,154701,DB00213,DB01179,5,validation,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@H]2O
154695,154708,DB00188,DB01179,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@H]2O
154699,154712,DB00976,DB01179,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@H]2O
154701,154714,DB01072,DB01179,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@H]2O
154706,154719,DB00283,DB01179,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@H]2O
154708,154721,DB00622,DB01179,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@H]2O
154714,154727,DB08873,DB01179,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@H]2O
154719,154732,DB00338,DB01179,5,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@H]2O
154727,154740,DB09063,DB01179,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@H]2O
154733,154746,DB06772,DB01179,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@H]2O
154743,154756,DB09330,DB01179,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@H]2O
154750,154763,DB00564,DB01544,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154756,154769,DB00673,DB01544,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154757,154770,DB00849,DB01544,25,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154759,154772,DB00418,DB01544,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154760,154773,DB00559,DB01544,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154761,154774,DB00474,DB01544,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154762,154775,DB09280,DB01544,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154766,154779,DB01601,DB01544,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154768,154781,DB01118,DB01544,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154772,154785,DB01097,DB01544,5,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154776,154789,DB08816,DB01544,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154781,154794,DB00343,DB01544,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154783,154796,DB01015,DB01544,5,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154786,154799,DB00359,DB01544,5,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154788,154801,DB00176,DB01544,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154792,154805,DB00501,DB01544,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154797,154810,DB00193,DB01544,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154799,154812,DB00619,DB01544,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154800,154813,DB00263,DB01544,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154801,154814,DB00997,DB01544,5,validation,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154813,154826,DB00582,DB01544,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154824,154837,DB00213,DB01544,5,validation,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154825,154838,DB04855,DB01544,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154827,154840,DB06595,DB01544,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154834,154847,DB09065,DB01544,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154838,154851,DB06636,DB01544,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154839,154852,DB06414,DB01544,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154840,154853,DB00199,DB01544,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154841,154854,DB00091,DB01544,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154848,154861,DB05812,DB01544,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154849,154862,DB08873,DB01544,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154851,154864,DB08933,DB01544,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154853,154866,DB00477,DB01544,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154854,154867,DB00420,DB01544,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154858,154871,DB09238,DB01544,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154867,154880,DB08883,DB01544,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154875,154888,DB00734,DB01544,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154879,154892,DB01463,DB01544,25,validation,CCNC1C2CCC(C2)C1C1=CC=CC=C1,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154882,154895,DB00486,DB01544,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154890,154903,DB00404,DB01544,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154898,154911,DB00802,DB01544,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154900,154913,DB01551,DB01544,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154906,154919,DB00433,DB01544,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154908,154921,DB06216,DB01544,25,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154911,154924,DB01215,DB01544,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154923,154936,DB01178,DB01544,25,validation,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154926,154939,DB01100,DB01544,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154927,154940,DB00753,DB01544,25,validation,FC(F)OC(Cl)C(F)(F)F,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154936,154949,DB01624,DB01544,25,validation,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154937,154950,DB01198,DB01544,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154940,154953,DB00904,DB01544,25,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154945,154958,DB00297,DB01544,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154946,154959,DB00296,DB01544,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154950,154963,DB00645,DB01544,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154954,154967,DB01623,DB01544,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154956,154969,DB00281,DB01544,5,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154968,154981,DB00683,DB01544,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154973,154986,DB01159,DB01544,25,validation,FC(F)(F)C(Cl)Br,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154978,154991,DB00177,DB01544,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154984,154997,DB01101,DB01544,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154988,155001,DB01392,DB01544,12,validation,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
154991,155004,DB06290,DB01544,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
155000,155013,DB01223,DB01544,12,validation,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
155004,155017,DB04839,DB01544,8,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F
155019,155032,DB00673,DB04938,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
155023,155036,DB01601,DB04938,9,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
155045,155058,DB00215,DB04938,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
155046,155059,DB00715,DB04938,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
155047,155060,DB01149,DB04938,9,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
155052,155065,DB00655,DB04938,25,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
155053,155066,DB01104,DB04938,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
155059,155072,DB00285,DB04938,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
155063,155076,DB00196,DB04938,9,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
155068,155081,DB00582,DB04938,9,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
155076,155089,DB00246,DB04938,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
155085,155098,DB00188,DB04938,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
155091,155104,DB09054,DB04938,9,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
155094,155107,DB06414,DB04938,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
155111,155124,DB00338,DB04938,5,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
155115,155128,DB09198,DB04938,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
155119,155132,DB04575,DB04938,25,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC1CCCC1)C=C3,OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
155131,155144,DB00678,DB04938,5,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
155132,155145,DB08881,DB04938,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
155136,155149,DB04572,DB04938,5,validation,S=P(N1CC1)(N1CC1)N1CC1,OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
155137,155150,DB09073,DB04938,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
155140,155153,DB06290,DB04938,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
155141,155154,DB00549,DB04938,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
155151,155164,DB01609,DB04938,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
155163,155176,DB01201,DB01129,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1
155165,155178,DB00559,DB01129,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1
155174,155187,DB00208,DB01129,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1
155180,155193,DB01149,DB01129,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1
155184,155197,DB00619,DB01129,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1
155186,155199,DB00285,DB01129,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1
155188,155201,DB00203,DB01129,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1
155201,155214,DB04855,DB01129,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1
155206,155219,DB01264,DB01129,5,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1
155208,155221,DB00270,DB01129,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1
155213,155226,DB06414,DB01129,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1
155214,155227,DB00199,DB01129,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1
155231,155244,DB00745,DB01129,5,validation,NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1
155233,155246,DB00696,DB01129,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1
155235,155248,DB00248,DB01129,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1
155239,155252,DB01186,DB01129,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1
155242,155255,DB06290,DB01129,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1
155249,155262,DB06717,DB01129,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1
155251,155264,DB01609,DB01129,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1
155256,155269,DB01045,DB06414,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
155261,155274,DB01174,DB06414,8,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
155263,155276,DB00238,DB06414,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
155264,155277,DB01201,DB06414,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
155269,155282,DB01601,DB06414,8,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
155272,155285,DB00254,DB06414,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
155280,155293,DB00446,DB06414,5,validation,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
155290,155303,DB00176,DB06414,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
155294,155307,DB00398,DB06414,5,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
155295,155308,DB01124,DB06414,5,validation,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
155302,155315,DB08882,DB06414,8,validation,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
155304,155317,DB01110,DB06414,9,validation,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
155305,155318,DB06203,DB06414,8,validation,CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
155306,155319,DB00285,DB06414,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
155311,155324,DB08865,DB06414,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
155312,155325,DB00648,DB06414,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
155314,155327,DB09074,DB06414,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
155317,155330,DB01026,DB06414,9,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
155330,155343,DB00976,DB06414,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
155331,155344,DB09054,DB06414,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
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155339,155352,DB00273,DB06414,5,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
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155404,155417,DB00178,DB06414,8,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
155406,155419,DB00881,DB06414,8,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
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155425,155438,DB02703,DB06414,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
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155427,155440,DB06717,DB06414,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
155428,155441,DB09330,DB06414,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
155429,155442,DB01609,DB06414,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
155430,155443,DB01171,DB01559,5,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,CCC1=CC2=C(S1)N(C)C(=O)CN=C2C1=CC=CC=C1Cl
155437,155450,DB00794,DB01559,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CCC1=CC2=C(S1)N(C)C(=O)CN=C2C1=CC=CC=C1Cl
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155452,155465,DB00208,DB01559,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CCC1=CC2=C(S1)N(C)C(=O)CN=C2C1=CC=CC=C1Cl
155457,155470,DB00176,DB01559,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CCC1=CC2=C(S1)N(C)C(=O)CN=C2C1=CC=CC=C1Cl
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155462,155475,DB00501,DB01559,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CCC1=CC2=C(S1)N(C)C(=O)CN=C2C1=CC=CC=C1Cl
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155469,155482,DB00285,DB01559,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CCC1=CC2=C(S1)N(C)C(=O)CN=C2C1=CC=CC=C1Cl
155471,155484,DB01263,DB01559,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CCC1=CC2=C(S1)N(C)C(=O)CN=C2C1=CC=CC=C1Cl
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155485,155498,DB01211,DB01559,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CCC1=CC2=C(S1)N(C)C(=O)CN=C2C1=CC=CC=C1Cl
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155494,155507,DB00188,DB01559,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CCC1=CC2=C(S1)N(C)C(=O)CN=C2C1=CC=CC=C1Cl
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155496,155509,DB00224,DB01559,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CCC1=CC2=C(S1)N(C)C(=O)CN=C2C1=CC=CC=C1Cl
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155508,155521,DB00273,DB01559,5,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,CCC1=CC2=C(S1)N(C)C(=O)CN=C2C1=CC=CC=C1Cl
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155528,155541,DB01200,DB01559,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CCC1=CC2=C(S1)N(C)C(=O)CN=C2C1=CC=CC=C1Cl
155532,155545,DB01186,DB01559,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,CCC1=CC2=C(S1)N(C)C(=O)CN=C2C1=CC=CC=C1Cl
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155556,155569,DB00254,DB01060,12,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O
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155576,155589,DB00625,DB01060,5,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O
155577,155590,DB00951,DB01060,5,validation,NNC(=O)C1=CC=NC=C1,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O
155586,155599,DB05812,DB01060,5,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O
155601,155614,DB01045,DB06209,35,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155602,155615,DB01320,DB06209,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155605,155618,DB01174,DB06209,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155610,155623,DB00418,DB06209,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155611,155624,DB00559,DB06209,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155623,155636,DB00374,DB06209,47,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155626,155639,DB00775,DB06209,45,validation,CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155627,155640,DB00975,DB06209,45,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155631,155644,DB01097,DB06209,5,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155634,155647,DB01236,DB06209,45,validation,FCOC(C(F)(F)F)C(F)(F)F,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155654,155667,DB00176,DB06209,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155656,155669,DB01151,DB06209,5,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155657,155670,DB00215,DB06209,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155659,155672,DB01149,DB06209,11,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155660,155673,DB00501,DB06209,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155670,155683,DB00834,DB06209,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155671,155684,DB01263,DB06209,11,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155673,155686,DB00196,DB06209,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155676,155689,DB08865,DB06209,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155682,155695,DB00257,DB06209,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155686,155699,DB00246,DB06209,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155699,155712,DB00976,DB06209,11,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155706,155719,DB00283,DB06209,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155712,155725,DB06413,DB06209,5,validation,NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155721,155734,DB00169,DB06209,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155726,155739,DB00313,DB06209,5,validation,CCCC(CCC)C(O)=O,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155727,155740,DB01589,DB06209,9,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155730,155743,DB00440,DB06209,5,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155736,155749,DB00205,DB06209,5,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155737,155750,DB00544,DB06209,5,validation,FC1=CNC(=O)NC1=O,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155738,155751,DB01101,DB06209,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155752,155765,DB09330,DB06209,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1
155754,155767,DB01171,DB00624,5,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155761,155774,DB00794,DB00624,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155771,155784,DB00705,DB00624,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155781,155794,DB08816,DB00624,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155787,155800,DB00482,DB00624,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155791,155804,DB00472,DB00624,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155794,155807,DB00547,DB00624,57,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155796,155809,DB00359,DB00624,5,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155803,155816,DB00591,DB00624,57,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155808,155821,DB00324,DB00624,57,validation,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155811,155824,DB00663,DB00624,57,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155813,155826,DB13158,DB00624,57,validation,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155814,155827,DB04574,DB00624,57,validation,C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155815,155828,DB00715,DB00624,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155821,155834,DB00240,DB00624,57,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155824,155837,DB01260,DB00624,57,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155831,155844,DB00253,DB00624,57,validation,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155833,155846,DB01241,DB00624,5,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155835,155848,DB01708,DB00624,25,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@]([H])(O)CC[C@]12C,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155836,155849,DB00288,DB00624,57,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155846,155859,DB01222,DB00624,57,validation,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155847,155860,DB08971,DB00624,57,validation,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155854,155867,DB01132,DB00624,5,validation,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155855,155868,DB00834,DB00624,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155860,155873,DB00220,DB00624,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155861,155874,DB08865,DB00624,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155863,155876,DB00582,DB00624,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155866,155879,DB12332,DB00624,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155872,155885,DB04855,DB00624,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155874,155887,DB00625,DB00624,5,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155887,155900,DB06414,DB00624,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155893,155906,DB00273,DB00624,5,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155896,155909,DB06413,DB00624,5,validation,NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155903,155916,DB00320,DB00624,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155904,155917,DB00338,DB00624,5,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155908,155921,DB09198,DB00624,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155912,155925,DB09118,DB00624,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155919,155932,DB00440,DB00624,5,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155923,155936,DB00177,DB00624,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155925,155938,DB00678,DB00624,5,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155926,155939,DB08881,DB00624,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155934,155947,DB06290,DB00624,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155936,155949,DB01685,DB00624,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
155954,155967,DB01201,DB01589,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
155957,155970,DB00418,DB01589,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
155960,155973,DB09280,DB01589,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
155963,155976,DB01118,DB01589,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
155966,155979,DB01254,DB01589,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
155968,155981,DB09167,DB01589,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
155972,155985,DB00343,DB01589,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
155974,155987,DB01017,DB01589,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
155979,155992,DB00215,DB01589,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
155981,155994,DB00501,DB01589,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
155984,155997,DB01095,DB01589,5,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
155986,155999,DB00263,DB01589,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
155998,156011,DB00582,DB01589,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
156000,156013,DB09074,DB01589,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
156009,156022,DB04855,DB01589,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
156020,156033,DB09054,DB01589,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
156023,156036,DB06414,DB01589,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
156030,156043,DB06413,DB01589,5,validation,NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
156037,156050,DB00420,DB01589,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
156039,156052,DB00338,DB01589,5,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
156051,156064,DB00557,DB01589,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
156058,156071,DB00402,DB01589,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
156066,156079,DB00318,DB01589,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
156068,156081,DB00371,DB01589,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
156074,156087,DB00237,DB01589,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
156080,156093,DB01100,DB01589,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
156084,156097,DB00628,DB01589,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
156089,156102,DB00186,DB01589,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
156093,156106,DB00844,DB01589,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
156095,156108,DB00475,DB01589,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
156103,156116,DB00177,DB01589,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
156105,156118,DB00678,DB01589,5,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
156107,156120,DB00205,DB01589,5,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
156116,156129,DB00277,DB01589,12,validation,CN1C2=C(NC=N2)C(=O)N(C)C1=O,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
156134,156147,DB00312,DB00250,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1
156137,156150,DB00673,DB00250,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1
156139,156152,DB01220,DB00250,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1
156150,156163,DB09167,DB00250,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1
156151,156164,DB00661,DB00250,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1
156152,156165,DB08816,DB00250,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1
156157,156170,DB00472,DB00250,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1
156158,156171,DB00608,DB00250,25,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1
156170,156183,DB01095,DB00250,5,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1
156187,156200,DB00257,DB00250,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1
156190,156203,DB01026,DB00250,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1
156197,156210,DB06595,DB00250,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1
156202,156215,DB06708,DB00250,25,validation,CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1
156208,156221,DB01072,DB00250,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1
156216,156229,DB00622,DB00250,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1
156226,156239,DB04868,DB00250,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1
156227,156240,DB00320,DB00250,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1
156233,156246,DB00745,DB00250,5,validation,NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1
156235,156248,DB09118,DB00250,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1
156238,156251,DB08912,DB00250,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1
156242,156255,DB01023,DB00250,5,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1
156247,156260,DB01611,DB00250,25,validation,CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1
156251,156264,DB09274,DB00250,25,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@@H](OC(=O)CCC(O)=O)[C@@H]2C)O4,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1
156254,156267,DB00205,DB00250,25,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1
156267,156280,DB08820,DB00250,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1
156268,156281,DB02703,DB00250,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1
156278,156291,DB01045,DB05351,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CC1=C(OCC(F)(F)F)C=CN=C1C[S@@](=O)C1=NC2=CC=CC=C2N1
156281,156294,DB00794,DB05351,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CC1=C(OCC(F)(F)F)C=CN=C1C[S@@](=O)C1=NC2=CC=CC=C2N1
156282,156295,DB01174,DB05351,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CC1=C(OCC(F)(F)F)C=CN=C1C[S@@](=O)C1=NC2=CC=CC=C2N1
156284,156297,DB00238,DB05351,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CC1=C(OCC(F)(F)F)C=CN=C1C[S@@](=O)C1=NC2=CC=CC=C2N1
156288,156301,DB09280,DB05351,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CC1=C(OCC(F)(F)F)C=CN=C1C[S@@](=O)C1=NC2=CC=CC=C2N1
156296,156309,DB00208,DB05351,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CC1=C(OCC(F)(F)F)C=CN=C1C[S@@](=O)C1=NC2=CC=CC=C2N1
156303,156316,DB00501,DB05351,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CC1=C(OCC(F)(F)F)C=CN=C1C[S@@](=O)C1=NC2=CC=CC=C2N1
156305,156318,DB01241,DB05351,5,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,CC1=C(OCC(F)(F)F)C=CN=C1C[S@@](=O)C1=NC2=CC=CC=C2N1
156307,156320,DB00263,DB05351,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CC1=C(OCC(F)(F)F)C=CN=C1C[S@@](=O)C1=NC2=CC=CC=C2N1
156317,156330,DB12332,DB05351,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CC1=C(OCC(F)(F)F)C=CN=C1C[S@@](=O)C1=NC2=CC=CC=C2N1
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156332,156345,DB00976,DB05351,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CC1=C(OCC(F)(F)F)C=CN=C1C[S@@](=O)C1=NC2=CC=CC=C2N1
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156366,156379,DB00908,DB00619,5,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1
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156382,156395,DB01601,DB00619,9,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1
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156403,156416,DB00715,DB00619,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1
156406,156419,DB01124,DB00619,5,validation,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1
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156446,156459,DB00448,DB00619,56,validation,CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1
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156450,156463,DB00622,DB00619,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1
156462,156475,DB09120,DB00619,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1
156464,156477,DB00503,DB00619,5,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1
156468,156481,DB00313,DB00619,5,validation,CCCC(CCC)C(O)=O,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1
156471,156484,DB01403,DB00619,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1
156481,156494,DB00205,DB00619,5,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1
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156505,156518,DB09330,DB00619,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1
156508,156521,DB00752,DB00546,5,validation,NC1CC1C1=CC=CC=C1,CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
156513,156526,DB00564,DB00546,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
156520,156533,DB00559,DB00546,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
156529,156542,DB00208,DB00546,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
156536,156549,DB00501,DB00546,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
156539,156552,DB00619,DB00546,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
156550,156563,DB00582,DB00546,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
156553,156566,DB12332,DB00546,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
156556,156569,DB01026,DB00546,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
156560,156573,DB04855,DB00546,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
156570,156583,DB00976,DB00546,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
156574,156587,DB06414,DB00546,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
156577,156590,DB00283,DB00546,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
156596,156609,DB08912,DB00546,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
156598,156611,DB08881,DB00546,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
156600,156613,DB01392,DB00546,12,validation,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
156601,156614,DB06290,DB00546,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
156604,156617,DB09048,DB00546,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
156608,156621,DB01171,DB00444,5,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,[H][C@]12COC(=O)[C@]1([H])[C@]([H])(C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@]2([H])O[C@]1([H])O[C@]2([H])CO[C@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]1([H])O)C1=CC=CS1
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156851,156864,DB09238,DB00328,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O
156855,156868,DB00313,DB00328,5,validation,CCCC(CCC)C(O)=O,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O
156862,156875,DB00966,DB00328,25,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O
156864,156877,DB00796,DB00328,25,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O
156872,156885,DB08822,DB00328,25,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O
156876,156889,DB01029,DB00328,5,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O
156877,156890,DB00678,DB00328,5,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O
156879,156892,DB00178,DB00328,25,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O
156883,156896,DB00205,DB00328,5,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O
156889,156902,DB00549,DB00328,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O
156890,156903,DB01685,DB00328,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O
156894,156907,DB09214,DB00328,25,validation,[H][C@@](C)(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O
156900,156913,DB00752,DB00783,5,validation,NC1CC1C1=CC=CC=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
156907,156920,DB00564,DB00783,12,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
156908,156921,DB00607,DB00783,6,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=CC=CC=C12)C(O)=O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
156916,156929,DB01351,DB00783,12,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
156919,156932,DB00559,DB00783,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
156937,156950,DB06605,DB00783,8,validation,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
156962,156975,DB06228,DB00783,8,validation,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
156963,156976,DB00501,DB00783,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
156966,156979,DB01104,DB00783,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
156968,156981,DB01708,DB00783,25,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@]([H])(O)CC[C@]12C,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
156969,156982,DB01095,DB00783,5,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
156972,156985,DB04876,DB00783,8,validation,OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
156974,156987,DB08882,DB00783,8,validation,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
156975,156988,DB06203,DB00783,8,validation,CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
156981,156994,DB01319,DB00783,8,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
156983,156996,DB08865,DB00783,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
156985,156998,DB00582,DB00783,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
156988,157001,DB12332,DB00783,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
156991,157004,DB01026,DB00783,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
156995,157008,DB04855,DB00783,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
157005,157018,DB09065,DB00783,8,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
157013,157026,DB00283,DB00783,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
157014,157027,DB06697,DB00783,8,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
157016,157029,DB00736,DB00783,5,validation,COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
157019,157032,DB09119,DB00783,8,validation,CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
157031,157044,DB09238,DB00783,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
157046,157059,DB00440,DB00783,5,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
157049,157062,DB01340,DB00783,8,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
157057,157070,DB00519,DB00783,8,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
157064,157077,DB08881,DB00783,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
157068,157081,DB09073,DB00783,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
157073,157086,DB00549,DB00783,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
157077,157090,DB01348,DB00783,8,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
157086,157099,DB08820,DB00783,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
157092,157105,DB00459,DB00783,12,validation,COC1=C(C)C(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C(O)=O)C(C)=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
157095,157108,DB00523,DB00783,12,validation,C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(O)=O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
157096,157109,DB09330,DB00783,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
157100,157113,DB01171,DB00495,5,validation,ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157107,157120,DB00794,DB00495,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157114,157127,DB01220,DB00495,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157119,157132,DB01118,DB00495,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157131,157144,DB09075,DB00495,8,validation,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157132,157145,DB08816,DB00495,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157140,157153,DB00472,DB00495,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157141,157154,DB01015,DB00495,5,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157143,157156,DB00468,DB00495,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157148,157161,DB01149,DB00495,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157149,157162,DB06228,DB00495,8,validation,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157153,157166,DB01104,DB00495,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157154,157167,DB01241,DB00495,5,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157158,157171,DB00997,DB00495,25,validation,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157162,157175,DB06203,DB00495,8,validation,CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157169,157182,DB00196,DB00495,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157194,157207,DB00270,DB00495,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157198,157211,DB09054,DB00495,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157200,157213,DB06636,DB00495,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157201,157214,DB06414,DB00495,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157203,157216,DB09291,DB00495,9,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157209,157222,DB09119,DB00495,5,validation,CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157215,157228,DB01232,DB00495,8,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157221,157234,DB09238,DB00495,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157226,157239,DB00313,DB00495,9,validation,CCCC(CCC)C(O)=O,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157229,157242,DB00677,DB00495,8,validation,CC(C)OP(F)(=O)OC(C)C,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157238,157251,DB00584,DB00495,8,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157240,157253,DB00177,DB00495,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157241,157254,DB01197,DB00495,8,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157251,157264,DB00205,DB00495,5,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157254,157267,DB09073,DB00495,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157255,157268,DB00322,DB00495,5,validation,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157256,157269,DB01032,DB00495,5,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157261,157274,DB01348,DB00495,8,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157268,157281,DB06817,DB00495,70,validation,CN1C(=O)C(O)=C(N=C1C(C)(C)NC(=O)C1=NN=C(C)O1)C(=O)NCC1=CC=C(F)C=C1,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157272,157285,DB08820,DB00495,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157278,157291,DB01609,DB00495,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
157280,157293,DB00752,DB00665,5,validation,NC1CC1C1=CC=CC=C1,CC1(C)NC(=O)N(C1=O)C1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157281,157294,DB00252,DB00665,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CC1(C)NC(=O)N(C1=O)C1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157283,157296,DB01320,DB00665,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CC1(C)NC(=O)N(C1=O)C1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157284,157297,DB00564,DB00665,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CC1(C)NC(=O)N(C1=O)C1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157292,157305,DB00215,DB00665,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CC1(C)NC(=O)N(C1=O)C1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157295,157308,DB01241,DB00665,5,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,CC1(C)NC(=O)N(C1=O)C1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157300,157313,DB00257,DB00665,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CC1(C)NC(=O)N(C1=O)C1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157302,157315,DB00213,DB00665,5,validation,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,CC1(C)NC(=O)N(C1=O)C1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157306,157319,DB00224,DB00665,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CC1(C)NC(=O)N(C1=O)C1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157312,157325,DB06413,DB00665,5,validation,NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1,CC1(C)NC(=O)N(C1=O)C1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157316,157329,DB00169,DB00665,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CC1(C)NC(=O)N(C1=O)C1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157319,157332,DB00745,DB00665,5,validation,NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1,CC1(C)NC(=O)N(C1=O)C1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157320,157333,DB00531,DB00665,17,validation,ClCCN(CCCl)P1(=O)NCCCO1,CC1(C)NC(=O)N(C1=O)C1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157321,157334,DB09118,DB00665,5,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CC1(C)NC(=O)N(C1=O)C1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157322,157335,DB08912,DB00665,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CC1(C)NC(=O)N(C1=O)C1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157333,157346,DB00915,DB01211,75,validation,NC12CC3CC(CC(C3)C1)C2,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157339,157352,DB00794,DB01211,10,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157341,157354,DB00312,DB01211,10,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157344,157357,DB00673,DB01211,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157346,157359,DB09280,DB01211,10,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157350,157363,DB00374,DB01211,75,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157351,157364,DB06605,DB01211,12,validation,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157353,157366,DB12598,DB01211,12,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157354,157367,DB02546,DB01211,75,validation,ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157355,157368,DB00446,DB01211,5,validation,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157368,157381,DB00501,DB01211,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157371,157384,DB01261,DB01211,12,validation,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157375,157388,DB06203,DB01211,12,validation,CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157376,157389,DB06335,DB01211,12,validation,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157382,157395,DB01319,DB01211,12,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157385,157398,DB00582,DB01211,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157386,157399,DB01167,DB01211,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157389,157402,DB00502,DB01211,75,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157393,157406,DB01264,DB01211,12,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157397,157410,DB01072,DB01211,12,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157401,157414,DB09119,DB01211,5,validation,CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157410,157423,DB01075,DB01211,75,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157414,157427,DB00557,DB01211,75,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157418,157431,DB00934,DB01211,75,validation,CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157420,157433,DB00904,DB01211,75,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157426,157439,DB00677,DB01211,12,validation,CC(C)OP(F)(=O)OC(C)C,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157433,157446,DB08871,DB01211,75,validation,[H][C@@]12O[C@@]3([H])CCC4CC(=O)C[C@H]5[C@H](C[C@H]6O[C@H](C[C@@H](C)C6=C)CC[C@@H]6O[C@H](CC6=C)CC[C@@]67C[C@@H](O[C@H]1[C@@H](O6)[C@@]3([H])O4)[C@@H]2O7)O[C@H](C[C@H](O)CN)[C@@H]5OC,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157435,157448,DB08912,DB01211,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157441,157454,DB09083,DB01211,75,validation,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157448,157461,DB01195,DB01211,75,validation,FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157450,157463,DB01087,DB01211,75,validation,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157454,157467,DB00722,DB01211,12,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157459,157472,DB00519,DB01211,12,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157464,157477,DB09073,DB01211,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157470,157483,DB11586,DB01211,12,validation,[H][C@@](N=C(O)OC(C)(C)C)(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=NC=C(OC)C2=C1C=C(Cl)C=C2)C(C)(C)C,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157477,157490,DB06717,DB01211,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157479,157492,DB01609,DB01211,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
157484,157497,DB00564,DB00239,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,ClC1=CC(Cl)=C(CO\N=C(/CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C=C1
157485,157498,DB09280,DB00239,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,ClC1=CC(Cl)=C(CO\N=C(/CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C=C1
157496,157509,DB00196,DB00239,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,ClC1=CC(Cl)=C(CO\N=C(/CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C=C1
157498,157511,DB00582,DB00239,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,ClC1=CC(Cl)=C(CO\N=C(/CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C=C1
157510,157523,DB06413,DB00239,5,validation,NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1,ClC1=CC(Cl)=C(CO\N=C(/CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C=C1
157514,157527,DB00169,DB00239,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,ClC1=CC(Cl)=C(CO\N=C(/CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C=C1
157520,157533,DB08912,DB00239,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,ClC1=CC(Cl)=C(CO\N=C(/CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C=C1
157521,157534,DB08881,DB00239,31,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,ClC1=CC(Cl)=C(CO\N=C(/CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C=C1
157526,157539,DB00252,DB00499,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157530,157543,DB00794,DB00499,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157538,157551,DB01601,DB00499,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157545,157558,DB00446,DB00499,5,validation,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O,CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157546,157559,DB00208,DB00499,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157556,157569,DB01241,DB00499,5,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157559,157572,DB00285,DB00499,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157560,157573,DB00834,DB00499,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157563,157576,DB00196,DB00499,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157564,157577,DB01319,DB00499,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157570,157583,DB09074,DB00499,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157571,157584,DB12332,DB00499,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157574,157587,DB01026,DB00499,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157575,157588,DB01211,DB00499,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157576,157589,DB00246,DB00499,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157577,157590,DB00213,DB00499,5,validation,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157583,157596,DB00289,DB00499,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157584,157597,DB01264,DB00499,5,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157592,157605,DB06636,DB00499,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157596,157609,DB00091,DB00499,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157600,157613,DB00273,DB00499,5,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157603,157616,DB06413,DB00499,5,validation,NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157619,157632,DB08912,DB00499,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157633,157646,DB00250,DB00499,25,validation,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1,CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157634,157647,DB08820,DB00499,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
157649,157662,DB01045,DB01181,10,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,ClCCNP1(=O)OCCCN1CCCl
157655,157668,DB00238,DB01181,11,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,ClCCNP1(=O)OCCCN1CCCl
157657,157670,DB00673,DB01181,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,ClCCNP1(=O)OCCCN1CCCl
157659,157672,DB00559,DB01181,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,ClCCNP1(=O)OCCCN1CCCl
157675,157688,DB00758,DB01181,5,validation,[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl,ClCCNP1(=O)OCCCN1CCCl
157688,157701,DB00501,DB01181,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,ClCCNP1(=O)OCCCN1CCCl
157689,157702,DB00398,DB01181,5,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,ClCCNP1(=O)OCCCN1CCCl
157698,157711,DB01132,DB01181,5,validation,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,ClCCNP1(=O)OCCCN1CCCl
157703,157716,DB01319,DB01181,11,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,ClCCNP1(=O)OCCCN1CCCl
157705,157718,DB08865,DB01181,11,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,ClCCNP1(=O)OCCCN1CCCl
157708,157721,DB01167,DB01181,11,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,ClCCNP1(=O)OCCCN1CCCl
157711,157724,DB00257,DB01181,11,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,ClCCNP1(=O)OCCCN1CCCl
157724,157737,DB01264,DB01181,11,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,ClCCNP1(=O)OCCCN1CCCl
157726,157739,DB00270,DB01181,11,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,ClCCNP1(=O)OCCCN1CCCl
157728,157741,DB09065,DB01181,11,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,ClCCNP1(=O)OCCCN1CCCl
157730,157743,DB09054,DB01181,11,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,ClCCNP1(=O)OCCCN1CCCl
157736,157749,DB00091,DB01181,11,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,ClCCNP1(=O)OCCCN1CCCl
157743,157756,DB06413,DB01181,5,validation,NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1,ClCCNP1(=O)OCCCN1CCCl
157744,157757,DB05812,DB01181,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,ClCCNP1(=O)OCCCN1CCCl
157747,157760,DB01232,DB01181,11,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,ClCCNP1(=O)OCCCN1CCCl
157757,157770,DB00531,DB01181,17,validation,ClCCN(CCCl)P1(=O)NCCCO1,ClCCNP1(=O)OCCCN1CCCl
157758,157771,DB00313,DB01181,5,validation,CCCC(CCC)C(O)=O,ClCCNP1(=O)OCCCN1CCCl
157761,157774,DB00696,DB01181,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,ClCCNP1(=O)OCCCN1CCCl
157764,157777,DB01200,DB01181,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,ClCCNP1(=O)OCCCN1CCCl
157774,157787,DB01229,DB01181,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,ClCCNP1(=O)OCCCN1CCCl
157787,157800,DB06772,DB01181,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,ClCCNP1(=O)OCCCN1CCCl
157793,157806,DB00589,DB01181,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC,ClCCNP1(=O)OCCCN1CCCl
157796,157809,DB08820,DB01181,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,ClCCNP1(=O)OCCCN1CCCl
157797,157810,DB02703,DB01181,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,ClCCNP1(=O)OCCCN1CCCl
157805,157818,DB01609,DB01181,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,ClCCNP1(=O)OCCCN1CCCl
157807,157820,DB00752,DB01131,5,validation,NC1CC1C1=CC=CC=C1,CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1
157809,157822,DB00252,DB01131,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1
157813,157826,DB00794,DB01131,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1
157814,157827,DB01174,DB01131,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1
157823,157836,DB00705,DB01131,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1
157827,157840,DB01097,DB01131,5,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1
157830,157843,DB08816,DB01131,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1
157833,157846,DB08880,DB01131,8,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1
157845,157858,DB01124,DB01131,5,validation,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1
157849,157862,DB00619,DB01131,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1
157850,157863,DB00263,DB01131,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1
157852,157865,DB00834,DB01131,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1
157855,157868,DB00196,DB01131,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1
157857,157870,DB00220,DB01131,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1
157858,157871,DB08865,DB01131,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1
157859,157872,DB00648,DB01131,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1
157862,157875,DB09074,DB01131,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1
157870,157883,DB00213,DB01131,5,validation,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1
157872,157885,DB05521,DB01131,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1
157874,157887,DB06595,DB01131,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1
157883,157896,DB09054,DB01131,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1
157896,157909,DB06413,DB01131,5,validation,NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1
157908,157921,DB09198,DB01131,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1
157913,157926,DB09118,DB01131,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1
157917,157930,DB00177,DB01131,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1
157921,157934,DB00205,DB01131,5,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1
157922,157935,DB00544,DB01131,5,validation,FC1=CNC(=O)NC1=O,CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1
157929,157942,DB00549,DB01131,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1
157946,157959,DB01320,DB06626,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,[H]\C(=C(\[H])C1=CC=CC=N1)C1=C2C=CC(SC3=CC=CC=C3C(O)=NC)=CC2=NN1
157948,157961,DB00794,DB06626,8,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,[H]\C(=C(\[H])C1=CC=CC=N1)C1=C2C=CC(SC3=CC=CC=C3C(O)=NC)=CC2=NN1
157955,157968,DB09280,DB06626,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H]\C(=C(\[H])C1=CC=CC=N1)C1=C2C=CC(SC3=CC=CC=C3C(O)=NC)=CC2=NN1
157956,157969,DB01601,DB06626,9,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,[H]\C(=C(\[H])C1=CC=CC=N1)C1=C2C=CC(SC3=CC=CC=C3C(O)=NC)=CC2=NN1
157962,157975,DB00661,DB06626,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,[H]\C(=C(\[H])C1=CC=CC=N1)C1=C2C=CC(SC3=CC=CC=C3C(O)=NC)=CC2=NN1
157963,157976,DB00446,DB06626,5,validation,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O,[H]\C(=C(\[H])C1=CC=CC=N1)C1=C2C=CC(SC3=CC=CC=C3C(O)=NC)=CC2=NN1
157968,157981,DB00227,DB06626,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,[H]\C(=C(\[H])C1=CC=CC=N1)C1=C2C=CC(SC3=CC=CC=C3C(O)=NC)=CC2=NN1
157969,157982,DB00176,DB06626,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,[H]\C(=C(\[H])C1=CC=CC=N1)C1=C2C=CC(SC3=CC=CC=C3C(O)=NC)=CC2=NN1
157974,157987,DB01241,DB06626,5,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,[H]\C(=C(\[H])C1=CC=CC=N1)C1=C2C=CC(SC3=CC=CC=C3C(O)=NC)=CC2=NN1
157976,157989,DB00263,DB06626,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,[H]\C(=C(\[H])C1=CC=CC=N1)C1=C2C=CC(SC3=CC=CC=C3C(O)=NC)=CC2=NN1
157986,157999,DB00582,DB06626,9,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H]\C(=C(\[H])C1=CC=CC=N1)C1=C2C=CC(SC3=CC=CC=C3C(O)=NC)=CC2=NN1
157989,158002,DB12332,DB06626,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,[H]\C(=C(\[H])C1=CC=CC=N1)C1=C2C=CC(SC3=CC=CC=C3C(O)=NC)=CC2=NN1
157998,158011,DB00625,DB06626,5,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,[H]\C(=C(\[H])C1=CC=CC=N1)C1=C2C=CC(SC3=CC=CC=C3C(O)=NC)=CC2=NN1
158002,158015,DB01264,DB06626,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,[H]\C(=C(\[H])C1=CC=CC=N1)C1=C2C=CC(SC3=CC=CC=C3C(O)=NC)=CC2=NN1
158003,158016,DB00188,DB06626,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,[H]\C(=C(\[H])C1=CC=CC=N1)C1=C2C=CC(SC3=CC=CC=C3C(O)=NC)=CC2=NN1
158004,158017,DB00270,DB06626,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,[H]\C(=C(\[H])C1=CC=CC=N1)C1=C2C=CC(SC3=CC=CC=C3C(O)=NC)=CC2=NN1
158005,158018,DB00224,DB06626,9,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,[H]\C(=C(\[H])C1=CC=CC=N1)C1=C2C=CC(SC3=CC=CC=C3C(O)=NC)=CC2=NN1
158011,158024,DB06414,DB06626,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,[H]\C(=C(\[H])C1=CC=CC=N1)C1=C2C=CC(SC3=CC=CC=C3C(O)=NC)=CC2=NN1
158012,158025,DB00268,DB06626,5,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,[H]\C(=C(\[H])C1=CC=CC=N1)C1=C2C=CC(SC3=CC=CC=C3C(O)=NC)=CC2=NN1
158014,158027,DB00091,DB06626,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,[H]\C(=C(\[H])C1=CC=CC=N1)C1=C2C=CC(SC3=CC=CC=C3C(O)=NC)=CC2=NN1
158017,158030,DB00622,DB06626,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,[H]\C(=C(\[H])C1=CC=CC=N1)C1=C2C=CC(SC3=CC=CC=C3C(O)=NC)=CC2=NN1
158018,158031,DB00273,DB06626,5,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,[H]\C(=C(\[H])C1=CC=CC=N1)C1=C2C=CC(SC3=CC=CC=C3C(O)=NC)=CC2=NN1
158027,158040,DB00320,DB06626,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,[H]\C(=C(\[H])C1=CC=CC=N1)C1=C2C=CC(SC3=CC=CC=C3C(O)=NC)=CC2=NN1
158029,158042,DB00169,DB06626,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,[H]\C(=C(\[H])C1=CC=CC=N1)C1=C2C=CC(SC3=CC=CC=C3C(O)=NC)=CC2=NN1
158036,158049,DB09118,DB06626,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,[H]\C(=C(\[H])C1=CC=CC=N1)C1=C2C=CC(SC3=CC=CC=C3C(O)=NC)=CC2=NN1
158038,158051,DB09063,DB06626,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,[H]\C(=C(\[H])C1=CC=CC=N1)C1=C2C=CC(SC3=CC=CC=C3C(O)=NC)=CC2=NN1
158050,158063,DB08820,DB06626,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,[H]\C(=C(\[H])C1=CC=CC=N1)C1=C2C=CC(SC3=CC=CC=C3C(O)=NC)=CC2=NN1
158053,158066,DB06717,DB06626,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H]\C(=C(\[H])C1=CC=CC=N1)C1=C2C=CC(SC3=CC=CC=C3C(O)=NC)=CC2=NN1
158061,158074,DB01609,DB06626,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,[H]\C(=C(\[H])C1=CC=CC=N1)C1=C2C=CC(SC3=CC=CC=C3C(O)=NC)=CC2=NN1
158063,158076,DB00752,DB01065,25,validation,NC1CC1C1=CC=CC=C1,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158077,158090,DB00474,DB01065,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158083,158096,DB00924,DB01065,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158088,158101,DB00446,DB01065,5,validation,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158092,158105,DB01015,DB01065,5,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158093,158106,DB01017,DB01065,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158094,158107,DB00468,DB01065,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158096,158109,DB00227,DB01065,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158099,158112,DB00501,DB01065,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158101,158114,DB01124,DB01065,5,validation,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158108,158121,DB00834,DB01065,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158112,158125,DB00333,DB01065,25,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158116,158129,DB00257,DB01065,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158117,158130,DB01026,DB01065,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158119,158132,DB00246,DB01065,25,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158126,158139,DB00091,DB01065,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158128,158141,DB09119,DB01065,5,validation,CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158130,158143,DB05812,DB01065,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158141,158154,DB00207,DB01065,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158142,158155,DB00745,DB01065,5,validation,NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158145,158158,DB06204,DB01065,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158149,158162,DB01028,DB01065,25,validation,COC(F)(F)C(Cl)Cl,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158150,158163,DB00470,DB01065,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158161,158174,DB00508,DB01065,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158162,158175,DB00334,DB01065,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158170,158183,DB00961,DB01065,25,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158171,158184,DB00295,DB01065,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158173,158186,DB00801,DB01065,25,validation,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158175,158188,DB00527,DB01065,25,validation,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158178,158191,DB00313,DB01065,25,validation,CCCC(CCC)C(O)=O,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158179,158192,DB00327,DB01065,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158181,158194,DB00850,DB01065,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158184,158197,DB06216,DB01065,25,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158189,158202,DB00231,DB01065,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158201,158214,DB01238,DB01065,25,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158203,158216,DB00623,DB01065,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158210,158223,DB00904,DB01065,25,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158217,158230,DB00818,DB01065,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158218,158231,DB00813,DB01065,25,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158232,158245,DB00497,DB01065,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158234,158247,DB01081,DB01065,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158256,158269,DB01685,DB01065,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
158265,158278,DB00752,DB09166,25,validation,NC1CC1C1=CC=CC=C1,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158266,158279,DB00615,DB09166,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158270,158283,DB00794,DB09166,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158288,158301,DB00924,DB09166,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158294,158307,DB00208,DB09166,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158295,158308,DB00343,DB09166,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158296,158309,DB01017,DB09166,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158297,158310,DB00227,DB09166,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158298,158311,DB00176,DB09166,9,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158300,158313,DB00501,DB09166,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158305,158318,DB00230,DB09166,13,validation,CC(C)C[C@H](CN)CC(O)=O,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158314,158327,DB08865,DB09166,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158319,158332,DB12332,DB09166,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158323,158336,DB01211,DB09166,9,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158327,158340,DB04855,DB09166,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158328,158341,DB05521,DB09166,9,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158349,158362,DB08873,DB09166,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158352,158365,DB04868,DB09166,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158353,158366,DB00477,DB09166,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158355,158368,DB00320,DB09166,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158356,158369,DB00338,DB09166,5,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158357,158370,DB00169,DB09166,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158367,158380,DB01563,DB09166,25,validation,OC(O)C(Cl)(Cl)Cl,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158368,158381,DB01440,DB09166,25,validation,OCCCC([O-])=O,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158370,158383,DB00611,DB09166,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158375,158388,DB06716,DB09166,25,validation,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158390,158403,DB01452,DB09166,25,validation,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158395,158408,DB00409,DB09166,25,validation,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158397,158410,DB01558,DB09166,25,validation,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158408,158421,DB00327,DB09166,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158411,158424,DB00433,DB09166,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158420,158433,DB01353,DB09166,25,validation,CCCCC1(CC)C(=O)NC(=O)NC1=O,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158424,158437,DB01544,DB09166,25,validation,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158426,158439,DB01224,DB09166,25,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158428,158441,DB00292,DB09166,25,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158433,158446,DB01178,DB09166,25,validation,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158438,158451,DB01227,DB09166,25,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158440,158453,DB01567,DB09166,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158457,158470,DB00296,DB09166,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158460,158473,DB01356,DB09166,25,validation,[Li+],CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158463,158476,DB00842,DB09166,25,validation,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158467,158480,DB01615,DB09166,25,validation,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158472,158485,DB01433,DB09166,25,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158473,158486,DB00962,DB09166,25,validation,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158484,158497,DB01545,DB09166,25,validation,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158495,158508,DB08912,DB09166,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158497,158510,DB08881,DB09166,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158501,158514,DB00277,DB09166,12,validation,CN1C2=C(NC=N2)C(=O)N(C)C1=O,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158505,158518,DB01223,DB09166,12,validation,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158506,158519,DB02703,DB09166,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl
158519,158532,DB01174,DB00448,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1
158524,158537,DB00418,DB00448,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1
158543,158556,DB00472,DB00448,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1
158550,158563,DB01149,DB00448,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1
158581,158594,DB00270,DB00448,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1
158583,158596,DB00976,DB00448,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1
158585,158598,DB06636,DB00448,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1
158590,158603,DB00736,DB00448,5,validation,COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1,CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1
158591,158604,DB00622,DB00448,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1
158595,158608,DB06413,DB00448,5,validation,NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1,CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1
158604,158617,DB09120,DB00448,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1
158606,158619,DB00745,DB00448,5,validation,NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1,CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1
158616,158629,DB00440,DB00448,5,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1
158626,158639,DB01101,DB00448,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1
158636,158649,DB08820,DB00448,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1
158637,158650,DB02703,DB00448,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1
158639,158652,DB06717,DB00448,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1
158654,158667,DB01201,DB00586,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
158656,158669,DB00418,DB00586,8,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
158660,158673,DB00705,DB00586,9,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
158661,158674,DB01118,DB00586,9,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
158664,158677,DB00374,DB00586,25,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
158665,158678,DB01254,DB00586,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
158666,158679,DB00412,DB00586,5,validation,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
158674,158687,DB00472,DB00586,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
158680,158693,DB01151,DB00586,5,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
158685,158698,DB00398,DB00586,5,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
158688,158701,DB01241,DB00586,9,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
158689,158702,DB01095,DB00586,5,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
158699,158712,DB00220,DB00586,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
158700,158713,DB08865,DB00586,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
158719,158732,DB00270,DB00586,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
158723,158736,DB09054,DB00586,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
158724,158737,DB01072,DB00586,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
158726,158739,DB06414,DB00586,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
158731,158744,DB00622,DB00586,9,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
158736,158749,DB05812,DB00586,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
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158758,158771,DB09063,DB00586,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
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158814,158827,DB00564,DB00231,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1
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158819,158832,DB01201,DB00231,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1
158821,158834,DB00418,DB00231,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1
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158879,158892,DB01026,DB00231,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1
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158917,158930,DB09198,DB00231,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1
158921,158934,DB08883,DB00231,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1
158925,158938,DB00653,DB00231,53,validation,[Mg++].[O-]S([O-])(=O)=O,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1
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158936,158949,DB01023,DB00231,5,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1
158942,158955,DB00544,DB00231,5,validation,FC1=CNC(=O)NC1=O,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1
158947,158960,DB01392,DB00231,12,validation,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1
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158952,158965,DB00277,DB00231,12,validation,CN1C2=C(NC=N2)C(=O)N(C)C1=O,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1
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158966,158979,DB01045,DB01058,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1
158973,158986,DB01201,DB01058,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1
158978,158991,DB00705,DB01058,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1
158988,159001,DB00472,DB01058,5,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1
158991,159004,DB00176,DB01058,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1
158994,159007,DB00501,DB01058,9,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1
159000,159013,DB00834,DB01058,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1
159006,159019,DB08865,DB01058,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1
159009,159022,DB01167,DB01058,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1
159027,159040,DB00224,DB01058,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1
159030,159043,DB09054,DB01058,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1
159031,159044,DB01072,DB01058,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1
159032,159045,DB06636,DB01058,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1
159037,159050,DB00283,DB01058,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1
159041,159054,DB09119,DB01058,5,validation,CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12,O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1
159042,159055,DB08899,DB01058,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1
159049,159062,DB00320,DB01058,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1
159051,159064,DB00169,DB01058,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1
159052,159065,DB09120,DB01058,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1
159053,159066,DB09198,DB01058,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1
159060,159073,DB09063,DB01058,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1
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159072,159085,DB09048,DB01058,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1
159080,159093,DB00252,DB01259,8,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1
159095,159108,DB01118,DB01259,9,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1
159108,159121,DB00176,DB01259,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1
159127,159140,DB12332,DB01259,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1
159131,159144,DB00213,DB01259,5,validation,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1
159132,159145,DB05521,DB01259,9,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1
159136,159149,DB01264,DB01259,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1
159139,159152,DB00224,DB01259,9,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1
159150,159163,DB00273,DB01259,5,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1
159151,159164,DB09119,DB01259,5,validation,CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1
159153,159166,DB06413,DB01259,5,validation,NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1
159154,159167,DB05812,DB01259,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1
159158,159171,DB08933,DB01259,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1
159161,159174,DB00169,DB01259,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1
159170,159183,DB01200,DB01259,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1
159179,159192,DB01248,DB01259,25,validation,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1
159181,159194,DB06772,DB01259,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1
159184,159197,DB01685,DB01259,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1
159185,159198,DB00589,DB01259,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1
159189,159202,DB02703,DB01259,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1
159210,159223,DB00474,DB00395,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159211,159224,DB09280,DB00395,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159217,159230,DB00924,DB00395,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159222,159235,DB00208,DB00395,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159226,159239,DB00176,DB00395,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159235,159248,DB00196,DB00395,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159236,159249,DB00333,DB00395,25,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159237,159250,DB00220,DB00395,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159245,159258,DB00951,DB00395,5,validation,NNC(=O)C1=CC=NC=C1,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159255,159268,DB06413,DB00395,5,validation,NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159260,159273,DB00420,DB00395,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159275,159288,DB00241,DB00395,25,validation,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159276,159289,DB09017,DB00395,25,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159279,159292,DB00470,DB00395,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159281,159294,DB06690,DB00395,25,validation,[O-][N+]#N,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159283,159296,DB00450,DB00395,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159285,159298,DB01595,DB00395,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159286,159299,DB00653,DB00395,53,validation,[Mg++].[O-]S([O-])(=O)=O,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159294,159307,DB09085,DB00395,25,validation,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159306,159319,DB01558,DB00395,25,validation,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159307,159320,DB00961,DB00395,25,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159313,159326,DB00527,DB00395,25,validation,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159318,159331,DB00327,DB00395,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159321,159334,DB00341,DB00395,25,validation,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159322,159335,DB00433,DB00395,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159333,159346,DB00231,DB00395,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159338,159351,DB00750,DB00395,25,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159346,159359,DB01178,DB00395,25,validation,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159349,159362,DB01100,DB00395,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159359,159372,DB00628,DB00395,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159363,159376,DB00490,DB00395,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159364,159377,DB00907,DB00395,25,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159374,159387,DB00818,DB00395,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159380,159393,DB00842,DB00395,25,validation,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159383,159396,DB00391,DB00395,25,validation,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159390,159403,DB01433,DB00395,25,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159398,159411,DB11609,DB00395,25,validation,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159403,159416,DB00475,DB00395,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159406,159419,DB09166,DB00395,25,validation,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159412,159425,DB00854,DB00395,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
159422,159435,DB00615,DB06176,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,[H]\C(C)=C1\N=C(O)[C@@]2([H])CSSCCC([H])=C([H])[C@]([H])(CC(O)=N[C@]([H])(C(C)C)C(O)=N2)OC(=O)[C@@]([H])(N=C1O)C(C)C
159428,159441,DB01174,DB06176,8,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H]\C(C)=C1\N=C(O)[C@@]2([H])CSSCCC([H])=C([H])[C@]([H])(CC(O)=N[C@]([H])(C(C)C)C(O)=N2)OC(=O)[C@@]([H])(N=C1O)C(C)C
159436,159449,DB00705,DB06176,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,[H]\C(C)=C1\N=C(O)[C@@]2([H])CSSCCC([H])=C([H])[C@]([H])(CC(O)=N[C@]([H])(C(C)C)C(O)=N2)OC(=O)[C@@]([H])(N=C1O)C(C)C
159438,159451,DB00254,DB06176,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,[H]\C(C)=C1\N=C(O)[C@@]2([H])CSSCCC([H])=C([H])[C@]([H])(CC(O)=N[C@]([H])(C(C)C)C(O)=N2)OC(=O)[C@@]([H])(N=C1O)C(C)C
159441,159454,DB00446,DB06176,5,validation,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O,[H]\C(C)=C1\N=C(O)[C@@]2([H])CSSCCC([H])=C([H])[C@]([H])(CC(O)=N[C@]([H])(C(C)C)C(O)=N2)OC(=O)[C@@]([H])(N=C1O)C(C)C
159444,159457,DB00343,DB06176,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,[H]\C(C)=C1\N=C(O)[C@@]2([H])CSSCCC([H])=C([H])[C@]([H])(CC(O)=N[C@]([H])(C(C)C)C(O)=N2)OC(=O)[C@@]([H])(N=C1O)C(C)C
159446,159459,DB00227,DB06176,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,[H]\C(C)=C1\N=C(O)[C@@]2([H])CSSCCC([H])=C([H])[C@]([H])(CC(O)=N[C@]([H])(C(C)C)C(O)=N2)OC(=O)[C@@]([H])(N=C1O)C(C)C
159448,159461,DB01151,DB06176,5,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,[H]\C(C)=C1\N=C(O)[C@@]2([H])CSSCCC([H])=C([H])[C@]([H])(CC(O)=N[C@]([H])(C(C)C)C(O)=N2)OC(=O)[C@@]([H])(N=C1O)C(C)C
159451,159464,DB01149,DB06176,9,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,[H]\C(C)=C1\N=C(O)[C@@]2([H])CSSCCC([H])=C([H])[C@]([H])(CC(O)=N[C@]([H])(C(C)C)C(O)=N2)OC(=O)[C@@]([H])(N=C1O)C(C)C
159455,159468,DB01241,DB06176,5,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,[H]\C(C)=C1\N=C(O)[C@@]2([H])CSSCCC([H])=C([H])[C@]([H])(CC(O)=N[C@]([H])(C(C)C)C(O)=N2)OC(=O)[C@@]([H])(N=C1O)C(C)C
159460,159473,DB00285,DB06176,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,[H]\C(C)=C1\N=C(O)[C@@]2([H])CSSCCC([H])=C([H])[C@]([H])(CC(O)=N[C@]([H])(C(C)C)C(O)=N2)OC(=O)[C@@]([H])(N=C1O)C(C)C
159461,159474,DB00834,DB06176,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[H]\C(C)=C1\N=C(O)[C@@]2([H])CSSCCC([H])=C([H])[C@]([H])(CC(O)=N[C@]([H])(C(C)C)C(O)=N2)OC(=O)[C@@]([H])(N=C1O)C(C)C
159468,159481,DB00648,DB06176,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,[H]\C(C)=C1\N=C(O)[C@@]2([H])CSSCCC([H])=C([H])[C@]([H])(CC(O)=N[C@]([H])(C(C)C)C(O)=N2)OC(=O)[C@@]([H])(N=C1O)C(C)C
159469,159482,DB00582,DB06176,9,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H]\C(C)=C1\N=C(O)[C@@]2([H])CSSCCC([H])=C([H])[C@]([H])(CC(O)=N[C@]([H])(C(C)C)C(O)=N2)OC(=O)[C@@]([H])(N=C1O)C(C)C
159482,159495,DB00951,DB06176,5,validation,NNC(=O)C1=CC=NC=C1,[H]\C(C)=C1\N=C(O)[C@@]2([H])CSSCCC([H])=C([H])[C@]([H])(CC(O)=N[C@]([H])(C(C)C)C(O)=N2)OC(=O)[C@@]([H])(N=C1O)C(C)C
159486,159499,DB00270,DB06176,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,[H]\C(C)=C1\N=C(O)[C@@]2([H])CSSCCC([H])=C([H])[C@]([H])(CC(O)=N[C@]([H])(C(C)C)C(O)=N2)OC(=O)[C@@]([H])(N=C1O)C(C)C
159487,159500,DB00224,DB06176,9,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,[H]\C(C)=C1\N=C(O)[C@@]2([H])CSSCCC([H])=C([H])[C@]([H])(CC(O)=N[C@]([H])(C(C)C)C(O)=N2)OC(=O)[C@@]([H])(N=C1O)C(C)C
159499,159512,DB00273,DB06176,5,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,[H]\C(C)=C1\N=C(O)[C@@]2([H])CSSCCC([H])=C([H])[C@]([H])(CC(O)=N[C@]([H])(C(C)C)C(O)=N2)OC(=O)[C@@]([H])(N=C1O)C(C)C
159506,159519,DB08933,DB06176,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,[H]\C(C)=C1\N=C(O)[C@@]2([H])CSSCCC([H])=C([H])[C@]([H])(CC(O)=N[C@]([H])(C(C)C)C(O)=N2)OC(=O)[C@@]([H])(N=C1O)C(C)C
159521,159534,DB08881,DB06176,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,[H]\C(C)=C1\N=C(O)[C@@]2([H])CSSCCC([H])=C([H])[C@]([H])(CC(O)=N[C@]([H])(C(C)C)C(O)=N2)OC(=O)[C@@]([H])(N=C1O)C(C)C
159524,159537,DB09073,DB06176,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,[H]\C(C)=C1\N=C(O)[C@@]2([H])CSSCCC([H])=C([H])[C@]([H])(CC(O)=N[C@]([H])(C(C)C)C(O)=N2)OC(=O)[C@@]([H])(N=C1O)C(C)C
159529,159542,DB09048,DB06176,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,[H]\C(C)=C1\N=C(O)[C@@]2([H])CSSCCC([H])=C([H])[C@]([H])(CC(O)=N[C@]([H])(C(C)C)C(O)=N2)OC(=O)[C@@]([H])(N=C1O)C(C)C
159530,159543,DB06717,DB06176,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H]\C(C)=C1\N=C(O)[C@@]2([H])CSSCCC([H])=C([H])[C@]([H])(CC(O)=N[C@]([H])(C(C)C)C(O)=N2)OC(=O)[C@@]([H])(N=C1O)C(C)C
159531,159544,DB01396,DB06176,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,[H]\C(C)=C1\N=C(O)[C@@]2([H])CSSCCC([H])=C([H])[C@]([H])(CC(O)=N[C@]([H])(C(C)C)C(O)=N2)OC(=O)[C@@]([H])(N=C1O)C(C)C
159532,159545,DB01078,DB06176,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,[H]\C(C)=C1\N=C(O)[C@@]2([H])CSSCCC([H])=C([H])[C@]([H])(CC(O)=N[C@]([H])(C(C)C)C(O)=N2)OC(=O)[C@@]([H])(N=C1O)C(C)C
159533,159546,DB00511,DB06176,16,validation,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1,[H]\C(C)=C1\N=C(O)[C@@]2([H])CSSCCC([H])=C([H])[C@]([H])(CC(O)=N[C@]([H])(C(C)C)C(O)=N2)OC(=O)[C@@]([H])(N=C1O)C(C)C
159536,159549,DB01609,DB06176,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,[H]\C(C)=C1\N=C(O)[C@@]2([H])CSSCCC([H])=C([H])[C@]([H])(CC(O)=N[C@]([H])(C(C)C)C(O)=N2)OC(=O)[C@@]([H])(N=C1O)C(C)C
159557,159570,DB01254,DB09083,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1
159558,159571,DB00261,DB09083,75,validation,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1
159560,159573,DB00208,DB09083,9,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1
159564,159577,DB00468,DB09083,75,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1
159570,159583,DB00619,DB09083,9,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1
159571,159584,DB00695,DB09083,49,validation,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1
159573,159586,DB00280,DB09083,75,validation,CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1
159575,159588,DB00571,DB09083,51,validation,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1
159577,159590,DB01193,DB09083,51,validation,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1
159578,159591,DB00489,DB09083,51,validation,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1
159579,159592,DB00264,DB09083,51,validation,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1
159584,159597,DB00612,DB09083,51,validation,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1
159585,159598,DB00187,DB09083,51,validation,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1
159591,159604,DB01203,DB09083,51,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1
159602,159615,DB12332,DB09083,9,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1
159604,159617,DB00243,DB09083,9,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1
159610,159623,DB01264,DB09083,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1
159617,159630,DB01072,DB09083,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1
159644,159657,DB00903,DB09083,49,validation,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1
159646,159659,DB00887,DB09083,49,validation,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1
159651,159664,DB08912,DB09083,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1
159663,159676,DB00436,DB09083,49,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1
159665,159678,DB00310,DB09083,49,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1
159679,159692,DB08896,DB09083,51,validation,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1
159683,159696,DB06717,DB09083,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1
159685,159698,DB01609,DB09083,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1
159687,159700,DB09104,DB01245,72,validation,[OH-].[OH-].[Mg++],C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
159688,159701,DB01377,DB01245,72,validation,O=[Mg],C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
159691,159704,DB00896,DB01245,25,validation,[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
159706,159719,DB00591,DB01245,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
159710,159723,DB08906,DB01245,25,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
159712,159725,DB00663,DB01245,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
159713,159726,DB00860,DB01245,25,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
159727,159740,DB01380,DB01245,25,validation,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
159729,159742,DB01708,DB01245,25,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@]([H])(O)CC[C@]12C,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
159732,159745,DB00635,DB01245,25,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
159740,159753,DB08971,DB01245,25,validation,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
159746,159759,DB00695,DB01245,38,validation,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
159757,159770,DB01578,DB01245,76,validation,[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(C=O)N=C(O)C1=C(I)C(N=C(C)O)=C(I)C(N(C)C(C)=O)=C1I,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
159761,159774,DB00684,DB01245,76,validation,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
159774,159787,DB00512,DB01245,72,validation,CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
159782,159795,DB01017,DB00728,72,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)[C@H](C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1
159784,159797,DB00618,DB00728,72,validation,[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)[C@H](C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1
159786,159799,DB06263,DB00728,76,validation,[H][C@@]1(C[C@@](N)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O)O[C@H]1C[C@H](O)[C@H](O)CO1,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)[C@H](C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1
159789,159802,DB00695,DB00728,38,validation,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)[C@H](C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1
159800,159813,DB01578,DB00728,76,validation,[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(C=O)N=C(O)C1=C(I)C(N=C(C)O)=C(I)C(N(C)C(C)=O)=C1I,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)[C@H](C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1
159801,159814,DB00694,DB00728,76,validation,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)[C@H](C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1
159814,159827,DB01627,DB00728,72,validation,[H][C@](C)(O)[C@@]([H])(N=C(O)[C@]1([H])C[C@@]([H])(CCC)CN1C)[C@@]1([H])O[C@]([H])(SC)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)[C@H](C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1
159816,159829,DB00314,DB00728,72,validation,[H][C@@]1(CCN=C(N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)CNC1=O)=C/NC(N)=O.[H][C@@]1(CCN=C(N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC1=O)=C/NC(N)=O,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)[C@H](C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1
159819,159832,DB00781,DB00728,72,validation,CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCN)NC1=O)C(C)O,[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)[C@H](C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1
159821,159834,DB09104,DB00565,72,validation,[OH-].[OH-].[Mg++],[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=C(OC)C=C(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C=C2)C=C1
159822,159835,DB01377,DB00565,72,validation,O=[Mg],[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=C(OC)C=C(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C=C2)C=C1
159827,159840,DB00618,DB00565,72,validation,[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O,[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=C(OC)C=C(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C=C2)C=C1
159831,159844,DB00445,DB00565,76,validation,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O,[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=C(OC)C=C(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C=C2)C=C1
159837,159850,DB00479,DB00565,76,validation,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=C(OC)C=C(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C=C2)C=C1
159859,159872,DB00314,DB00565,72,validation,[H][C@@]1(CCN=C(N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)CNC1=O)=C/NC(N)=O.[H][C@@]1(CCN=C(N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC1=O)=C/NC(N)=O,[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=C(OC)C=C(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C=C2)C=C1
159865,159878,DB01377,DB13450,72,validation,O=[Mg],COC1=CC=C(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC=C(OC)C(OC)=C2)C=C1OC
159866,159879,DB00254,DB13450,72,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,COC1=CC=C(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC=C(OC)C(OC)=C2)C=C1OC
159867,159880,DB01397,DB13450,72,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,COC1=CC=C(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC=C(OC)C(OC)=C2)C=C1OC
159876,159889,DB00997,DB13450,76,validation,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O,COC1=CC=C(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC=C(OC)C(OC)=C2)C=C1OC
159880,159893,DB00479,DB13450,76,validation,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,COC1=CC=C(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC=C(OC)C(OC)=C2)C=C1OC
159884,159897,DB00428,DB13450,76,validation,CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,COC1=CC=C(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC=C(OC)C(OC)=C2)C=C1OC
159885,159898,DB06696,DB13450,76,validation,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,COC1=CC=C(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC=C(OC)C(OC)=C2)C=C1OC
159888,159901,DB01421,DB13450,76,validation,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,COC1=CC=C(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC=C(OC)C(OC)=C2)C=C1OC
159903,159916,DB00512,DB13450,72,validation,CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2,COC1=CC=C(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC=C(OC)C(OC)=C2)C=C1OC
159904,159917,DB01190,DB13450,72,validation,[H][C@@](C)(Cl)[C@@]([H])(N=C(O)[C@]1([H])C[C@@]([H])(CCC)CN1C)[C@@]1([H])O[C@]([H])(SC)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O,COC1=CC=C(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC=C(OC)C(OC)=C2)C=C1OC
159913,159926,DB09093,DB11156,72,validation,[H][C@]12C[C@@]3([H])[C@]([H])(N(C)C)C(O)=C(C(O)=N)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C(O)C=CC(Cl)=C1[C@@]2(C)O,[H]\C(=C(\[H])C1=NCCCN1C)C1=CC=CS1
159916,159929,DB06263,DB11156,76,validation,[H][C@@]1(C[C@@](N)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O)O[C@H]1C[C@H](O)[C@H](O)CO1,[H]\C(=C(\[H])C1=NCCCN1C)C1=CC=CS1
159917,159930,DB03615,DB11156,76,validation,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O,[H]\C(=C(\[H])C1=NCCCN1C)C1=CC=CS1
159929,159942,DB06696,DB11156,76,validation,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,[H]\C(=C(\[H])C1=NCCCN1C)C1=CC=CS1
159931,159944,DB00694,DB11156,76,validation,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O,[H]\C(=C(\[H])C1=NCCCN1C)C1=CC=CS1
159935,159948,DB00452,DB11156,76,validation,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,[H]\C(=C(\[H])C1=NCCCN1C)C1=CC=CS1
159936,159949,DB00919,DB11156,76,validation,[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2,[H]\C(=C(\[H])C1=NCCCN1C)C1=CC=CS1
159943,159956,DB01087,DB11156,8,validation,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1,[H]\C(=C(\[H])C1=NCCCN1C)C1=CC=CS1
159945,159958,DB01627,DB11156,72,validation,[H][C@](C)(O)[C@@]([H])(N=C(O)[C@]1([H])C[C@@]([H])(CCC)CN1C)[C@@]1([H])O[C@]([H])(SC)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O,[H]\C(=C(\[H])C1=NCCCN1C)C1=CC=CS1
159947,159960,DB00314,DB11156,72,validation,[H][C@@]1(CCN=C(N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)CNC1=O)=C/NC(N)=O.[H][C@@]1(CCN=C(N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC1=O)=C/NC(N)=O,[H]\C(=C(\[H])C1=NCCCN1C)C1=CC=CS1
159948,159961,DB00512,DB11156,72,validation,CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2,[H]\C(=C(\[H])C1=NCCCN1C)C1=CC=CS1
159952,159965,DB00613,DB11156,8,validation,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1,[H]\C(=C(\[H])C1=NCCCN1C)C1=CC=CS1
159954,159967,DB09104,DB01135,72,validation,[OH-].[OH-].[Mg++],[Cl-].[Cl-].COC1=CC(C[C@@H]2C3=C(OC)C(OC)=C(OC)C=C3CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCC3=C([C@@H]2CC2=CC(OC)=C(OC)C(OC)=C2)C(OC)=C(OC)C(OC)=C3)=CC(OC)=C1OC
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160000,160013,DB01397,DB01336,72,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CC[N+]1(C)C)C2=C6)=C(OC)C=C5)=CC(OC)=C4OC)C=C3
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160017,160030,DB00428,DB01336,76,validation,CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CC[N+]1(C)C)C2=C6)=C(OC)C=C5)=CC(OC)=C4OC)C=C3
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160231,160244,DB01101,DB00843,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,COC1=C(OC)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1
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160252,160265,DB00312,DB00208,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2
160257,160270,DB01601,DB00208,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2
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160266,160279,DB00374,DB00208,47,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2
160274,160287,DB00806,DB00208,47,validation,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2
160275,160288,DB00932,DB00208,47,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2
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160281,160294,DB01240,DB00208,47,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2
160290,160303,DB00220,DB00208,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2
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160296,160309,DB01026,DB00208,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2
160297,160310,DB01211,DB00208,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2
160303,160316,DB09065,DB00208,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2
160311,160324,DB08899,DB00208,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2
160325,160338,DB08912,DB00208,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2
160333,160346,DB00247,DB00208,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2
160339,160352,DB00908,DB00358,25,validation,[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F
160340,160353,DB00615,DB00358,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F
160343,160356,DB00238,DB00358,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F
160346,160359,DB00559,DB00358,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F
160349,160362,DB00705,DB00358,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F
160353,160366,DB00975,DB00358,12,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F
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160368,160381,DB09095,DB00358,25,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F
160388,160401,DB01410,DB00358,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F
160393,160406,DB01380,DB00358,25,validation,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F
160394,160407,DB00620,DB00358,25,validation,[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F
160397,160410,DB00764,DB00358,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F
160398,160411,DB00635,DB00358,25,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F
160404,160417,DB01130,DB00358,25,validation,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F
160405,160418,DB01222,DB00358,25,validation,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F
160409,160422,DB00180,DB00358,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F
160411,160424,DB00834,DB00358,75,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F
160414,160427,DB00196,DB00358,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F
160420,160433,DB09074,DB00358,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F
160426,160439,DB00289,DB00358,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F
160427,160440,DB01264,DB00358,5,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F
160431,160444,DB09065,DB00358,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F
160433,160446,DB09054,DB00358,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F
160436,160449,DB00091,DB00358,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F
160453,160466,DB08881,DB00358,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F
160457,160470,DB00589,DB00358,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC,OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F
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160571,160584,DB01072,DB09079,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,COC(=O)C1=CC2=C(C=C1)\C(=C(\NC1=CC=C(C=C1)N(C)C(=O)CN1CCN(C)CC1)C1=CC=CC=C1)C(O)=N2
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160592,160605,DB00281,DB09079,9,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,COC(=O)C1=CC2=C(C=C1)\C(=C(\NC1=CC=C(C=C1)N(C)C(=O)CN1CCN(C)CC1)C1=CC=CC=C1)C(O)=N2
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160610,160623,DB08881,DB09079,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,COC(=O)C1=CC2=C(C=C1)\C(=C(\NC1=CC=C(C=C1)N(C)C(=O)CN1CCN(C)CC1)C1=CC=CC=C1)C(O)=N2
160619,160632,DB00201,DB09079,9,validation,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,COC(=O)C1=CC2=C(C=C1)\C(=C(\NC1=CC=C(C=C1)N(C)C(=O)CN1CCN(C)CC1)C1=CC=CC=C1)C(O)=N2
160630,160643,DB01078,DB09079,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,COC(=O)C1=CC2=C(C=C1)\C(=C(\NC1=CC=C(C=C1)N(C)C(=O)CN1CCN(C)CC1)C1=CC=CC=C1)C(O)=N2
160640,160653,DB13595,DB00680,0,validation,O.[Mg++].[Al+3].[Al+3].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-],CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1
160644,160657,DB08938,DB00680,0,validation,[OH-].[Mg++].[Al+3].[O-]S([O-])(=O)=O,CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1
160647,160660,DB01131,DB00680,9,validation,CC(C)\N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1,CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1
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160655,160668,DB01218,DB00680,9,validation,CCCCN(CCCC)CCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F,CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1
160661,160674,DB01103,DB00680,9,validation,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2,CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1
160677,160690,DB01174,DB00238,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1
160678,160691,DB00312,DB00238,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1
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160716,160729,DB08881,DB00238,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1
160720,160733,DB09073,DB00238,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1
160723,160736,DB06290,DB00238,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1
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160894,160907,DB01174,DB00736,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1
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161038,161051,DB01200,DB00503,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1
161041,161054,DB09063,DB00503,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1
161050,161063,DB08820,DB00503,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1
161052,161065,DB06717,DB00503,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1
161054,161067,DB09330,DB00503,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1
161058,161071,DB01154,DB00188,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
161059,161072,DB01045,DB00188,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
161062,161075,DB00794,DB00188,8,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
161064,161077,DB00312,DB00188,8,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
161070,161083,DB00474,DB00188,66,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
161077,161090,DB01254,DB00188,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
161093,161106,DB01263,DB00188,9,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
161094,161107,DB00196,DB00188,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
161099,161112,DB01167,DB00188,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
161110,161123,DB00976,DB00188,9,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
161114,161127,DB01156,DB00188,5,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
161116,161129,DB00622,DB00188,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
161117,161130,DB00273,DB00188,5,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
161121,161134,DB05812,DB00188,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
161122,161135,DB08873,DB00188,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
161124,161137,DB08933,DB00188,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
161128,161141,DB09198,DB00188,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
161132,161145,DB00907,DB00188,5,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
161134,161147,DB01403,DB00188,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
161140,161153,DB09227,DB00188,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
161152,161165,DB09073,DB00188,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
161154,161167,DB00322,DB00188,5,validation,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
161155,161168,DB00379,DB00188,5,validation,CC(N)COC1=C(C)C=CC=C1C,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
161157,161170,DB06290,DB00188,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
161166,161179,DB01078,DB00188,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
161169,161182,DB09220,DB00188,66,validation,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
161170,161183,DB04839,DB00188,8,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
161172,161185,DB01609,DB00188,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
161178,161191,DB01045,DB01118,11,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161179,161192,DB01320,DB01118,75,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161182,161195,DB01174,DB01118,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161184,161197,DB00238,DB01118,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161191,161204,DB09280,DB01118,9,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161203,161216,DB08880,DB01118,8,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161206,161219,DB00344,DB01118,75,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161208,161221,DB00176,DB01118,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161212,161225,DB00715,DB01118,75,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161228,161241,DB01211,DB01118,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161231,161244,DB01264,DB01118,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161242,161255,DB06413,DB01118,5,validation,NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161245,161258,DB01232,DB01118,75,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161250,161263,DB00503,DB01118,9,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161252,161265,DB00207,DB01118,75,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161255,161268,DB00450,DB01118,75,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161265,161278,DB01403,DB01118,75,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161270,161283,DB09080,DB01118,75,validation,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161277,161290,DB00529,DB01118,75,validation,OC(=O)P(O)(O)=O,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161278,161291,DB00014,DB01118,75,validation,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161279,161292,DB00983,DB01118,75,validation,COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161280,161293,DB00871,DB01118,75,validation,CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161287,161300,DB01274,DB01118,75,validation,COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161289,161302,DB06402,DB01118,75,validation,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161290,161303,DB00537,DB01118,75,validation,OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161291,161304,DB00436,DB01118,51,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161293,161306,DB00968,DB01118,51,validation,C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161295,161308,DB01143,DB01118,25,validation,NCCCNCCSP(O)(O)=O,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161299,161312,DB01101,DB01118,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161300,161313,DB09073,DB01118,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161301,161314,DB00322,DB01118,5,validation,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161302,161315,DB05219,DB01118,5,validation,OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161305,161318,DB00300,DB01118,5,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161307,161320,DB09048,DB01118,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161312,161325,DB04839,DB01118,8,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1
161328,161341,DB00673,DB00932,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O
161332,161345,DB01254,DB00932,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O
161337,161350,DB09070,DB00932,56,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H],[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O
161338,161351,DB00176,DB00932,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O
161339,161352,DB00715,DB00932,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O
161344,161357,DB00834,DB00932,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O
161352,161365,DB00257,DB00932,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O
161354,161367,DB00246,DB00932,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O
161358,161371,DB01264,DB00932,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O
161364,161377,DB09054,DB00932,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O
161375,161388,DB06413,DB00932,5,validation,NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O
161380,161393,DB00420,DB00932,5,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O
161386,161399,DB00857,DB00932,5,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O
161395,161408,DB09118,DB00932,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O
161404,161417,DB06290,DB00932,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O
161406,161419,DB00822,DB00932,25,validation,CCN(CC)C(=S)SSC(=S)N(CC)CC,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O
161409,161422,DB02703,DB00932,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O
161417,161430,DB01045,DB00674,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3
161418,161431,DB01320,DB00674,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3
161419,161432,DB00564,DB00674,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3
161423,161436,DB00238,DB00674,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3
161427,161440,DB09280,DB00674,6,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3
161435,161448,DB00661,DB00674,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3
161438,161451,DB00208,DB00674,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3
161443,161456,DB00343,DB00674,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3
161448,161461,DB00547,DB00674,25,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3
161450,161463,DB00176,DB00674,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3
161467,161480,DB13158,DB00674,25,validation,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3
161472,161485,DB00501,DB00674,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3
161475,161488,DB00240,DB00674,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3
161485,161498,DB00620,DB00674,25,validation,[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3
161486,161499,DB01708,DB00674,25,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@]([H])(O)CC[C@]12C,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3
161490,161503,DB00838,DB00674,25,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3
161513,161526,DB01012,DB00674,5,validation,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3
161519,161532,DB00243,DB00674,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3
161527,161540,DB01264,DB00674,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3
161531,161544,DB09065,DB00674,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3
161533,161546,DB06603,DB00674,9,validation,[H]\C(=C(\[H])C1=CC=C(CNCCC2=C(C)NC3=CC=CC=C23)C=C1)C(O)=NO,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3
161536,161549,DB06636,DB00674,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3
161545,161558,DB05812,DB00674,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3
161549,161562,DB00320,DB00674,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3
161554,161567,DB00503,DB00674,5,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3
161560,161573,DB01403,DB00674,5,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3
161568,161581,DB08877,DB00674,51,validation,N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3
161571,161584,DB08820,DB00674,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3
161585,161598,DB00238,DB00857,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12
161588,161601,DB00418,DB00857,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12
161609,161622,DB00398,DB00857,5,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12
161618,161631,DB00220,DB00857,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12
161624,161637,DB00257,DB00857,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12
161630,161643,DB05521,DB00857,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12
161638,161651,DB09054,DB00857,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12
161639,161652,DB01072,DB00857,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12
161659,161672,DB09198,DB00857,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12
161666,161679,DB08912,DB00857,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12
161669,161682,DB00177,DB00857,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12
161672,161685,DB00205,DB00857,5,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12
161673,161686,DB00544,DB00857,5,validation,FC1=CNC(=O)NC1=O,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12
161675,161688,DB09073,DB00857,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12
161678,161691,DB05219,DB00857,5,validation,OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12
161685,161698,DB09048,DB00857,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12
161687,161700,DB00900,DB00857,0,validation,OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1NC=NC2=O,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12
161691,161704,DB00752,DB00673,5,validation,NC1CC1C1=CC=CC=C1,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
161692,161705,DB01045,DB00673,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
161697,161710,DB01201,DB00673,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
161709,161722,DB00257,DB00673,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
161713,161726,DB09054,DB00673,9,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
161714,161727,DB00283,DB00673,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
161720,161733,DB08933,DB00673,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
161731,161744,DB02703,DB00673,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
161732,161745,DB09048,DB00673,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
161742,161755,DB00564,DB00338,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C
161748,161761,DB00673,DB00338,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C
161750,161763,DB09280,DB00338,9,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C
161752,161765,DB01118,DB00338,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C
161753,161766,DB00254,DB00338,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C
161758,161771,DB08816,DB00338,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C
161766,161779,DB00176,DB00338,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C
161772,161785,DB01095,DB00338,5,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C
161773,161786,DB00619,DB00338,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C
161774,161787,DB00263,DB00338,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C
161775,161788,DB00285,DB00338,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C
161780,161793,DB08865,DB00338,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C
161782,161795,DB00582,DB00338,9,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C
161785,161798,DB00257,DB00338,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C
161789,161802,DB04855,DB00338,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C
161799,161812,DB00976,DB00338,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C
161811,161824,DB08873,DB00338,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C
161815,161828,DB09238,DB00338,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C
161824,161837,DB00248,DB00338,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C
161834,161847,DB00205,DB00338,5,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C
161836,161849,DB01101,DB00338,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C
161837,161850,DB09073,DB00338,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C
161848,161861,DB00699,DB00338,25,validation,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C
161850,161863,DB08820,DB00338,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C
161852,161865,DB09048,DB00338,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C
161858,161871,DB01320,DB09048,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1
161859,161872,DB00794,DB09048,8,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1
161865,161878,DB01097,DB09048,5,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1
161871,161884,DB00501,DB09048,5,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1
161884,161897,DB00283,DB09048,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1
161886,161899,DB09238,DB09048,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1
161906,161919,DB00752,DB00446,5,validation,NC1CC1C1=CC=CC=C1,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O
161915,161928,DB01241,DB00446,5,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O
161918,161931,DB00257,DB00446,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O
161932,161945,DB09198,DB00446,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O
161935,161948,DB00696,DB00446,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O
161938,161951,DB01200,DB00446,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O
161941,161954,DB01186,DB00446,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O
161942,161955,DB00589,DB00446,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O
161948,161961,DB00312,DB00892,25,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC
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162179,162192,DB00996,DB09342,25,validation,NCC1(CC(O)=O)CCCCC1,CCCOC1=CC(N)=CC=C1C(=O)OCCN(CC)CC
162184,162197,DB00296,DB09342,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CCCOC1=CC(N)=CC=C1C(=O)OCCN(CC)CC
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162209,162222,DB01614,DB09342,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,CCCOC1=CC(N)=CC=C1C(=O)OCCN(CC)CC
162215,162228,DB00683,DB09342,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,CCCOC1=CC(N)=CC=C1C(=O)OCCN(CC)CC
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162240,162253,DB00193,DB09345,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1
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162290,162303,DB08922,DB09345,25,validation,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O,CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1
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162295,162308,DB01551,DB09345,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1
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162315,162328,DB01544,DB09345,25,validation,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F,CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1
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162390,162403,DB00752,DB09009,25,validation,NC1CC1C1=CC=CC=C1,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC
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162405,162418,DB00176,DB09009,25,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC
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162412,162425,DB00246,DB09009,25,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC
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162427,162440,DB06690,DB09009,25,validation,[O-][N+]#N,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC
162432,162445,DB00653,DB09009,53,validation,[Mg++].[O-]S([O-])(=O)=O,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC
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162504,162517,DB00904,DB09009,25,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC
162510,162523,DB00296,DB09009,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC
162526,162539,DB00962,DB09009,25,validation,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC
162533,162546,DB00497,DB09009,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC
162535,162548,DB00475,DB09009,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC
162538,162551,DB01081,DB09009,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC
162541,162554,DB06144,DB09009,25,validation,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC
162544,162557,DB00829,DB09009,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC
162554,162567,DB01174,DB00625,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162559,162572,DB01351,DB00625,25,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162578,162591,DB00176,DB00625,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162580,162593,DB00588,DB00625,25,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162586,162599,DB00263,DB00625,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162608,162621,DB09065,DB00625,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162611,162624,DB06636,DB00625,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162613,162626,DB00199,DB00625,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162614,162627,DB00283,DB00625,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162618,162631,DB01232,DB00625,25,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162637,162650,DB01028,DB00625,25,validation,COC(F)(F)C(Cl)Cl,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162645,162658,DB00653,DB00625,53,validation,[Mg++].[O-]S([O-])(=O)=O,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162649,162662,DB09072,DB00625,53,validation,[Na+].OCCCC([O-])=O,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162650,162663,DB00486,DB00625,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162651,162664,DB00892,DB00625,25,validation,CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162659,162672,DB00831,DB00625,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162668,162681,DB00295,DB00625,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162669,162682,DB08922,DB00625,25,validation,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162675,162688,DB01551,DB00625,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162678,162691,DB09286,DB00625,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162679,162692,DB00423,DB00625,25,validation,COC1=CC=CC=C1OCC(O)COC(N)=O,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162682,162695,DB00850,DB00625,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162684,162697,DB00434,DB00625,25,validation,CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162699,162712,DB01544,DB00625,25,validation,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162709,162722,DB01178,DB00625,25,validation,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162721,162734,DB01192,DB00625,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162726,162739,DB00907,DB00625,25,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162729,162742,DB00186,DB00625,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162735,162748,DB00818,DB00625,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162737,162750,DB00813,DB00625,25,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162739,162752,DB09225,DB00625,25,validation,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162740,162753,DB00645,DB00625,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162747,162760,DB01623,DB00625,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162755,162768,DB00962,DB00625,25,validation,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162756,162769,DB00844,DB00625,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162757,162770,DB01618,DB00625,25,validation,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162762,162775,DB11609,DB00625,25,validation,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162767,162780,DB00475,DB00625,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162768,162781,DB00356,DB00625,25,validation,ClC1=CC2=C(OC(=O)N2)C=C1,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162771,162784,DB00427,DB00625,25,validation,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162772,162785,DB01545,DB00625,25,validation,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162785,162798,DB00248,DB00625,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162786,162799,DB01200,DB00625,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162791,162804,DB08881,DB00625,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162794,162807,DB06290,DB00625,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162803,162816,DB09330,DB00625,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
162805,162818,DB00752,DB01545,25,validation,NC1CC1C1=CC=CC=C1,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2
162816,162829,DB01437,DB01545,25,validation,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2
162819,162832,DB01017,DB01545,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2
162825,162838,DB00502,DB01545,25,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2
162827,162840,DB00363,DB01545,25,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2
162829,162842,DB00420,DB01545,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2
162830,162843,DB01075,DB01545,25,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2
162833,162846,DB06204,DB01545,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2
162834,162847,DB08883,DB01545,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2
162837,162850,DB01028,DB01545,25,validation,COC(F)(F)C(Cl)Cl,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2
162840,162853,DB06690,DB01545,25,validation,[O-][N+]#N,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2
162848,162861,DB09072,DB01545,53,validation,[Na+].OCCCC([O-])=O,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2
162854,162867,DB01209,DB01545,25,validation,[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2
162868,162881,DB01551,DB01545,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2
162880,162893,DB00237,DB01545,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2
162882,162895,DB00231,DB01545,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2
162893,162906,DB00875,DB01545,25,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2
162897,162910,DB01227,DB01545,25,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2
162905,162918,DB01624,DB01545,25,validation,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2
162906,162919,DB01198,DB01545,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2
162916,162929,DB00818,DB01545,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2
162917,162930,DB01356,DB01545,25,validation,[Li+],CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2
162924,162937,DB01589,DB01545,25,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2
162925,162938,DB00281,DB01545,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2
162936,162949,DB01081,DB01545,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2
162937,162950,DB00683,DB01545,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2
162939,162952,DB00854,DB01545,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2
162941,162954,DB00829,DB01545,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2
162943,162956,DB01392,DB01545,12,validation,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2
162945,162958,DB00752,DB00780,25,validation,NC1CC1C1=CC=CC=C1,NNCCC1=CC=CC=C1
162960,162973,DB09289,DB00780,25,validation,CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O,NNCCC1=CC=CC=C1
162970,162983,DB00458,DB00780,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,NNCCC1=CC=CC=C1
162972,162985,DB00193,DB00780,71,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,NNCCC1=CC=CC=C1
162974,162987,DB00285,DB00780,25,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,NNCCC1=CC=CC=C1
162979,162992,DB00656,DB00780,25,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,NNCCC1=CC=CC=C1
162981,162994,DB06204,DB00780,25,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,NNCCC1=CC=CC=C1
162983,162996,DB00611,DB00780,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,NNCCC1=CC=CC=C1
162987,163000,DB01209,DB00780,25,validation,[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N,NNCCC1=CC=CC=C1
162988,163001,DB01452,DB00780,25,validation,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O,NNCCC1=CC=CC=C1
162990,163003,DB00318,DB00780,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,NNCCC1=CC=CC=C1
162996,163009,DB01238,DB00780,66,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,NNCCC1=CC=CC=C1
162998,163011,DB00494,DB00780,25,validation,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N,NNCCC1=CC=CC=C1
163001,163014,DB00898,DB00780,25,validation,CCO,NNCCC1=CC=CC=C1
163002,163015,DB01433,DB00780,25,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,NNCCC1=CC=CC=C1
163006,163019,DB11609,DB00780,25,validation,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,NNCCC1=CC=CC=C1
163013,163026,DB00248,DB00780,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,NNCCC1=CC=CC=C1
163015,163028,DB00714,DB00780,25,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,NNCCC1=CC=CC=C1
163021,163034,DB00488,DB00780,73,validation,CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C,NNCCC1=CC=CC=C1
163029,163042,DB08881,DB00780,31,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,NNCCC1=CC=CC=C1
163051,163064,DB00474,DB00423,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,COC1=CC=CC=C1OCC(O)COC(N)=O
163052,163065,DB01355,DB00423,25,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,COC1=CC=CC=C1OCC(O)COC(N)=O
163053,163066,DB00599,DB00423,25,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,COC1=CC=CC=C1OCC(O)COC(N)=O
163059,163072,DB00344,DB00423,25,validation,CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,COC1=CC=CC=C1OCC(O)COC(N)=O
163066,163079,DB00502,DB00423,25,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,COC1=CC=CC=C1OCC(O)COC(N)=O
163070,163083,DB00273,DB00423,25,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,COC1=CC=CC=C1OCC(O)COC(N)=O
163074,163087,DB01075,DB00423,25,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC=CC=C1OCC(O)COC(N)=O
163080,163093,DB01563,DB00423,25,validation,OC(O)C(Cl)(Cl)Cl,COC1=CC=CC=C1OCC(O)COC(N)=O
163097,163110,DB01466,DB00423,25,validation,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,COC1=CC=CC=C1OCC(O)COC(N)=O
163098,163111,DB09072,DB00423,53,validation,[Na+].OCCCC([O-])=O,COC1=CC=CC=C1OCC(O)COC(N)=O
163099,163112,DB00486,DB00423,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,COC1=CC=CC=C1OCC(O)COC(N)=O
163107,163120,DB01452,DB00423,25,validation,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O,COC1=CC=CC=C1OCC(O)COC(N)=O
163108,163121,DB00831,DB00423,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,COC1=CC=CC=C1OCC(O)COC(N)=O
163110,163123,DB08987,DB00423,25,validation,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C,COC1=CC=CC=C1OCC(O)COC(N)=O
163112,163125,DB00404,DB00423,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,COC1=CC=CC=C1OCC(O)COC(N)=O
163113,163126,DB00409,DB00423,25,validation,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC,COC1=CC=CC=C1OCC(O)COC(N)=O
163122,163135,DB00527,DB00423,25,validation,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,COC1=CC=CC=C1OCC(O)COC(N)=O
163129,163142,DB00850,DB00423,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,COC1=CC=CC=C1OCC(O)COC(N)=O
163135,163148,DB00897,DB00423,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,COC1=CC=CC=C1OCC(O)COC(N)=O
163143,163156,DB00721,DB00423,25,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1,COC1=CC=CC=C1OCC(O)COC(N)=O
163145,163158,DB01544,DB00423,25,validation,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F,COC1=CC=CC=C1OCC(O)COC(N)=O
163147,163160,DB00750,DB00423,25,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,COC1=CC=CC=C1OCC(O)COC(N)=O
163149,163162,DB01267,DB00423,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,COC1=CC=CC=C1OCC(O)COC(N)=O
163150,163163,DB00292,DB00423,25,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,COC1=CC=CC=C1OCC(O)COC(N)=O
163162,163175,DB01567,DB00423,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,COC1=CC=CC=C1OCC(O)COC(N)=O
163164,163177,DB01239,DB00423,25,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,COC1=CC=CC=C1OCC(O)COC(N)=O
163182,163195,DB06770,DB00423,25,validation,OCC1=CC=CC=C1,COC1=CC=CC=C1OCC(O)COC(N)=O
163185,163198,DB00813,DB00423,25,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,COC1=CC=CC=C1OCC(O)COC(N)=O
163188,163201,DB00645,DB00423,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,COC1=CC=CC=C1OCC(O)COC(N)=O
163201,163214,DB13025,DB00423,25,validation,CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O,COC1=CC=CC=C1OCC(O)COC(N)=O
163205,163218,DB00454,DB00423,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,COC1=CC=CC=C1OCC(O)COC(N)=O
163206,163219,DB01002,DB00423,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,COC1=CC=CC=C1OCC(O)COC(N)=O
163217,163230,DB01545,DB00423,25,validation,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2,COC1=CC=CC=C1OCC(O)COC(N)=O
163220,163233,DB00228,DB00423,25,validation,FC(F)OC(F)(F)C(F)Cl,COC1=CC=CC=C1OCC(O)COC(N)=O
163235,163248,DB01351,DB08987,25,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163238,163251,DB01355,DB08987,25,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163240,163253,DB01437,DB08987,25,validation,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163250,163263,DB00502,DB08987,25,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163265,163278,DB00557,DB08987,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163274,163287,DB01466,DB08987,25,validation,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163279,163292,DB00334,DB08987,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163285,163298,DB00404,DB08987,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163287,163300,DB00408,DB08987,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163288,163301,DB01558,DB08987,25,validation,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163289,163302,DB00961,DB08987,25,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163291,163304,DB08922,DB08987,25,validation,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163293,163306,DB00801,DB08987,25,validation,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163294,163307,DB00802,DB08987,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163297,163310,DB00318,DB08987,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163302,163315,DB00433,DB08987,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163306,163319,DB00897,DB08987,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163308,163321,DB00708,DB08987,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163311,163324,DB01353,DB08987,25,validation,CCCCC1(CC)C(=O)NC(=O)NC1=O,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163314,163327,DB01161,DB08987,25,validation,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163315,163328,DB01544,DB08987,25,validation,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163321,163334,DB00899,DB08987,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163333,163346,DB01238,DB08987,25,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163336,163349,DB00628,DB08987,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163339,163352,DB01198,DB08987,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163343,163356,DB00996,DB08987,25,validation,NCC1(CC(O)=O)CCCCC1,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163344,163357,DB00189,DB08987,25,validation,[H]C(Cl)=CC(O)(CC)C#C,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163351,163364,DB01356,DB08987,25,validation,[Li+],CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163357,163370,DB01623,DB08987,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163359,163372,DB01587,DB08987,25,validation,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163360,163373,DB01588,DB08987,25,validation,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163370,163383,DB00647,DB08987,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163376,163389,DB01081,DB08987,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
163392,163405,DB00474,DB01086,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CCOC(=O)C1=CC=C(N)C=C1
163396,163409,DB01017,DB01086,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,CCOC(=O)C1=CC=C(N)C=C1
163398,163411,DB00193,DB01086,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,CCOC(=O)C1=CC=C(N)C=C1
163404,163417,DB00363,DB01086,25,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CCOC(=O)C1=CC=C(N)C=C1
163408,163421,DB00656,DB01086,25,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,CCOC(=O)C1=CC=C(N)C=C1
163411,163424,DB08883,DB01086,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CCOC(=O)C1=CC=C(N)C=C1
163413,163426,DB00611,DB01086,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,CCOC(=O)C1=CC=C(N)C=C1
163419,163432,DB00734,DB01086,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,CCOC(=O)C1=CC=C(N)C=C1
163420,163433,DB01595,DB01086,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,CCOC(=O)C1=CC=C(N)C=C1
163435,163448,DB00961,DB01086,25,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CCOC(=O)C1=CC=C(N)C=C1
163437,163450,DB00807,DB01086,25,validation,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC,CCOC(=O)C1=CC=C(N)C=C1
163451,163464,DB00708,DB01086,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,CCOC(=O)C1=CC=C(N)C=C1
163452,163465,DB01215,DB01086,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,CCOC(=O)C1=CC=C(N)C=C1
163464,163477,DB00753,DB01086,25,validation,FC(F)OC(Cl)C(F)(F)F,CCOC(=O)C1=CC=C(N)C=C1
163466,163479,DB01238,DB01086,25,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CCOC(=O)C1=CC=C(N)C=C1
163467,163480,DB00679,DB01086,25,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,CCOC(=O)C1=CC=C(N)C=C1
163469,163482,DB00628,DB01086,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CCOC(=O)C1=CC=C(N)C=C1
163472,163485,DB01198,DB01086,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CCOC(=O)C1=CC=C(N)C=C1
163473,163486,DB00490,DB01086,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,CCOC(=O)C1=CC=C(N)C=C1
163476,163489,DB00996,DB01086,25,validation,NCC1(CC(O)=O)CCCCC1,CCOC(=O)C1=CC=C(N)C=C1
163477,163490,DB00189,DB01086,25,validation,[H]C(Cl)=CC(O)(CC)C#C,CCOC(=O)C1=CC=C(N)C=C1
163478,163491,DB00186,DB01086,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,CCOC(=O)C1=CC=C(N)C=C1
163484,163497,DB00645,DB01086,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,CCOC(=O)C1=CC=C(N)C=C1
163488,163501,DB01623,DB01086,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,CCOC(=O)C1=CC=C(N)C=C1
163493,163506,DB00454,DB01086,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,CCOC(=O)C1=CC=C(N)C=C1
163498,163511,DB00475,DB01086,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,CCOC(=O)C1=CC=C(N)C=C1
163513,163526,DB00849,DB12532,25,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1
163514,163527,DB01351,DB12532,25,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1
163519,163532,DB01437,DB12532,25,validation,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1
163522,163535,DB01017,DB12532,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1
163527,163540,DB00484,DB12532,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1
163545,163558,DB00470,DB12532,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1
163553,163566,DB01189,DB12532,25,validation,FC(F)OC(F)C(F)(F)F,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1
163554,163567,DB01463,DB12532,25,validation,CCNC1C2CCC(C2)C1C1=CC=CC=C1,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1
163578,163591,DB00802,DB12532,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1
163588,163601,DB00206,DB12532,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1
163594,163607,DB01215,DB12532,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1
163597,163610,DB00231,DB12532,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1
163613,163626,DB01100,DB12532,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1
163614,163627,DB00753,DB12532,25,validation,FC(F)OC(Cl)C(F)(F)F,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1
163615,163628,DB01227,DB12532,25,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1
163617,163630,DB01567,DB12532,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1
163623,163636,DB00628,DB12532,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1
163633,163646,DB00298,DB12532,25,validation,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1
163636,163649,DB06770,DB12532,25,validation,OCC1=CC=CC=C1,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1
163649,163662,DB01588,DB12532,25,validation,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1
163660,163673,DB00647,DB12532,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1
163662,163675,DB01614,DB12532,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1
163664,163677,DB01086,DB12532,25,validation,CCOC(=O)C1=CC=C(N)C=C1,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1
163667,163680,DB01081,DB12532,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1
163669,163682,DB00228,DB12532,25,validation,FC(F)OC(F)(F)C(F)Cl,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1
163673,163686,DB00690,DB12532,25,validation,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1
163675,163688,DB01159,DB12532,25,validation,FC(F)(F)C(Cl)Br,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1
163681,163694,DB00312,DB09085,25,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163687,163700,DB00599,DB09085,25,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163688,163701,DB01437,DB09085,25,validation,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163690,163703,DB01236,DB09085,25,validation,FCOC(C(F)(F)F)C(F)(F)F,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163693,163706,DB00193,DB09085,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163695,163708,DB01580,DB09085,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163702,163715,DB00420,DB09085,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163706,163719,DB06204,DB09085,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163707,163720,DB09068,DB09085,25,validation,CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163708,163721,DB08883,DB09085,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163712,163725,DB00611,DB09085,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163713,163726,DB01028,DB09085,25,validation,COC(F)(F)C(Cl)Cl,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163717,163730,DB06716,DB09085,25,validation,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163733,163746,DB00831,DB09085,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163734,163747,DB00933,DB09085,25,validation,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163739,163752,DB01558,DB09085,25,validation,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163745,163758,DB00802,DB09085,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163748,163761,DB00318,DB09085,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163751,163764,DB00371,DB09085,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163755,163768,DB06594,DB09085,25,validation,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163756,163769,DB06216,DB09085,25,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163757,163770,DB00897,DB09085,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163768,163781,DB01224,DB09085,25,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163783,163796,DB01239,DB09085,25,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163788,163801,DB01192,DB09085,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163795,163808,DB00189,DB09085,25,validation,[H]C(Cl)=CC(O)(CC)C#C,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163796,163809,DB00186,DB09085,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163797,163810,DB00298,DB09085,25,validation,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163813,163826,DB00281,DB09085,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163815,163828,DB00962,DB09085,25,validation,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163817,163830,DB01618,DB09085,25,validation,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163818,163831,DB00454,DB09085,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163821,163834,DB00647,DB09085,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163823,163836,DB01614,DB09085,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163827,163840,DB01081,DB09085,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163833,163846,DB00690,DB09085,25,validation,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163835,163848,DB01159,DB09085,25,validation,FC(F)(F)C(Cl)Br,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
163841,163854,DB00312,DB01563,25,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,OC(O)C(Cl)(Cl)Cl
163843,163856,DB01351,DB01563,25,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,OC(O)C(Cl)(Cl)Cl
163869,163882,DB00611,DB01563,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,OC(O)C(Cl)(Cl)Cl
163872,163885,DB00557,DB01563,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,OC(O)C(Cl)(Cl)Cl
163880,163893,DB01466,DB01563,25,validation,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,OC(O)C(Cl)(Cl)Cl
163882,163895,DB00486,DB01563,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,OC(O)C(Cl)(Cl)Cl
163884,163897,DB00508,DB01563,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,OC(O)C(Cl)(Cl)Cl
163890,163903,DB00933,DB01563,25,validation,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O,OC(O)C(Cl)(Cl)Cl
163899,163912,DB00802,DB01563,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,OC(O)C(Cl)(Cl)Cl
163902,163915,DB00318,DB01563,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,OC(O)C(Cl)(Cl)Cl
163907,163920,DB00433,DB01563,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,OC(O)C(Cl)(Cl)Cl
163915,163928,DB00231,DB01563,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,OC(O)C(Cl)(Cl)Cl
163921,163934,DB01267,DB01563,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,OC(O)C(Cl)(Cl)Cl
163930,163943,DB01227,DB01563,25,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,OC(O)C(Cl)(Cl)Cl
163946,163959,DB00298,DB01563,25,validation,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1,OC(O)C(Cl)(Cl)Cl
163947,163960,DB00297,DB01563,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,OC(O)C(Cl)(Cl)Cl
163951,163964,DB00813,DB01563,25,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,OC(O)C(Cl)(Cl)Cl
163952,163965,DB00645,DB01563,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,OC(O)C(Cl)(Cl)Cl
163953,163966,DB00842,DB01563,25,validation,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,OC(O)C(Cl)(Cl)Cl
163954,163967,DB08815,DB01563,25,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,OC(O)C(Cl)(Cl)Cl
163957,163970,DB01589,DB01563,25,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,OC(O)C(Cl)(Cl)Cl
163958,163971,DB00281,DB01563,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,OC(O)C(Cl)(Cl)Cl
163965,163978,DB00647,DB01563,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,OC(O)C(Cl)(Cl)Cl
163966,163979,DB00497,DB01563,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,OC(O)C(Cl)(Cl)Cl
163977,163990,DB06201,DB01563,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,OC(O)C(Cl)(Cl)Cl
163985,163998,DB00599,DB00801,25,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
163986,163999,DB00924,DB00801,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
163990,164003,DB00193,DB00801,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
163991,164004,DB00230,DB00801,13,validation,CC(C)C[C@H](CN)CC(O)=O,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
163992,164005,DB00484,DB00801,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
164009,164022,DB00450,DB00801,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
164013,164026,DB01189,DB00801,25,validation,FC(F)OC(F)C(F)(F)F,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
164017,164030,DB00334,DB00801,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
164034,164047,DB00206,DB00801,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
164036,164049,DB00897,DB00801,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
164037,164050,DB00708,DB00801,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
164041,164054,DB00721,DB00801,25,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
164044,164057,DB01267,DB00801,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
164056,164069,DB01192,DB00801,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
164060,164073,DB00996,DB00801,25,validation,NCC1(CC(O)=O)CCCCC1,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
164061,164074,DB00189,DB00801,25,validation,[H]C(Cl)=CC(O)(CC)C#C,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
164064,164077,DB00297,DB00801,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
164085,164098,DB00854,DB00801,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
164093,164106,DB00312,DB00807,25,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC
164098,164111,DB00924,DB00807,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC
164109,164122,DB00477,DB00807,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC
164121,164134,DB00450,DB00807,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC
164124,164137,DB00653,DB00807,53,validation,[Mg++].[O-]S([O-])(=O)=O,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC
164130,164143,DB00402,DB00807,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC
164139,164152,DB00527,DB00807,25,validation,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC
164153,164166,DB00231,DB00807,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC
164159,164172,DB00899,DB00807,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC
164165,164178,DB01238,DB00807,25,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC
164167,164180,DB00623,DB00807,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC
164168,164181,DB00628,DB00807,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC
164171,164184,DB01198,DB00807,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC
164183,164196,DB08815,DB00807,25,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC
164187,164200,DB00281,DB00807,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC
164210,164223,DB00599,DB00961,25,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
164211,164224,DB00598,DB00961,9,validation,CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
164213,164226,DB00924,DB00961,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
164214,164227,DB01236,DB00961,25,validation,FCOC(C(F)(F)F)C(F)(F)F,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
164224,164237,DB09204,DB00961,9,validation,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
164226,164239,DB00489,DB00961,9,validation,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
164229,164242,DB01210,DB00961,9,validation,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
164239,164252,DB00521,DB00961,9,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
164244,164257,DB00333,DB00961,25,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
164264,164277,DB01189,DB00961,25,validation,FC(F)OC(F)C(F)(F)F,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
164265,164278,DB09072,DB00961,53,validation,[Na+].OCCCC([O-])=O,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
164270,164283,DB00402,DB00961,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
164275,164288,DB00408,DB00961,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
164277,164290,DB00295,DB00961,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
164284,164297,DB00313,DB00961,25,validation,CCCC(CCC)C(O)=O,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
164287,164300,DB00850,DB00961,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
164291,164304,DB00897,DB00961,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
164296,164309,DB00721,DB00961,25,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
164300,164313,DB00292,DB00961,25,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
164313,164326,DB01198,DB00961,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
164317,164330,DB00996,DB00961,25,validation,NCC1(CC(O)=O)CCCCC1,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
164323,164336,DB00818,DB00961,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
164332,164345,DB00962,DB00961,25,validation,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
164333,164346,DB00844,DB00961,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C
164356,164369,DB01201,DB00907,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C
164362,164375,DB00474,DB00907,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C
164363,164376,DB09280,DB00907,6,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C
164366,164379,DB01118,DB00907,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C
164384,164397,DB00582,DB00907,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C
164386,164399,DB09074,DB00907,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C
164395,164408,DB00224,DB00907,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C
164396,164409,DB09065,DB00907,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C
164409,164422,DB00420,DB00907,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C
164416,164429,DB00470,DB00907,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C
164432,164445,DB00807,DB00907,25,validation,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C
164442,164455,DB01215,DB00907,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C
164444,164457,DB00231,DB00907,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C
164446,164459,DB00750,DB00907,25,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C
164452,164465,DB00753,DB00907,25,validation,FC(F)OC(Cl)C(F)(F)F,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C
164457,164470,DB00189,DB00907,25,validation,[H]C(Cl)=CC(O)(CC)C#C,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C
164471,164484,DB01081,DB00907,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C
164478,164491,DB00696,DB00907,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C
164480,164493,DB00248,DB00907,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C
164483,164496,DB08912,DB00907,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C
164487,164500,DB08881,DB00907,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C
164498,164511,DB01609,DB00907,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C
164500,164513,DB01154,DB06594,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164508,164521,DB00474,DB06594,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164510,164523,DB00599,DB06594,25,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164516,164529,DB01017,DB06594,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164519,164532,DB00193,DB06594,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164525,164538,DB00257,DB06594,9,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164533,164546,DB00420,DB06594,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164537,164550,DB00207,DB06594,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164540,164553,DB06204,DB06594,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164547,164560,DB00557,DB06594,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164554,164567,DB01463,DB06594,25,validation,CCNC1C2CCC(C2)C1C1=CC=CC=C1,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164555,164568,DB01466,DB06594,25,validation,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164561,164574,DB00402,DB06594,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164570,164583,DB00961,DB06594,25,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164574,164587,DB00802,DB06594,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164576,164589,DB01551,DB06594,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164577,164590,DB00318,DB06594,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164584,164597,DB06216,DB06594,25,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164586,164599,DB04842,DB06594,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164593,164606,DB01161,DB06594,25,validation,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164598,164611,DB00292,DB06594,25,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164600,164613,DB00652,DB06594,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164601,164614,DB06288,DB06594,25,validation,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164602,164615,DB01178,DB06594,25,validation,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164605,164618,DB01100,DB06594,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164609,164622,DB01567,DB06594,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164612,164625,DB00679,DB06594,25,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164613,164626,DB00623,DB06594,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164616,164629,DB01624,DB06594,25,validation,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164623,164636,DB00186,DB06594,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164627,164640,DB00818,DB06594,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164638,164651,DB01589,DB06594,25,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164642,164655,DB00844,DB06594,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164645,164658,DB01002,DB06594,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164646,164659,DB00633,DB06594,25,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164660,164673,DB01159,DB06594,25,validation,FC(F)(F)C(Cl)Br,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164664,164677,DB00201,DB06594,9,validation,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
164669,164682,DB01154,DB13872,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164678,164691,DB00599,DB13872,25,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164680,164693,DB00924,DB13872,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164681,164694,DB01236,DB13872,25,validation,FCOC(C(F)(F)F)C(F)(F)F,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164682,164695,DB01017,DB13872,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164683,164696,DB00176,DB13872,25,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164688,164701,DB00502,DB13872,25,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164699,164712,DB01440,DB13872,25,validation,OCCCC([O-])=O,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164701,164714,DB09017,DB13872,25,validation,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164706,164719,DB06690,DB13872,25,validation,[O-][N+]#N,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164707,164720,DB06716,DB13872,25,validation,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164713,164726,DB01463,DB13872,25,validation,CCNC1C2CCC(C2)C1C1=CC=CC=C1,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164725,164738,DB00933,DB13872,25,validation,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164733,164746,DB08922,DB13872,25,validation,[H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164734,164747,DB00807,DB13872,25,validation,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164744,164757,DB00850,DB13872,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164749,164762,DB00897,DB13872,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164753,164766,DB01215,DB13872,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164755,164768,DB01353,DB13872,25,validation,CCCCC1(CC)C(=O)NC(=O)NC1=O,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164761,164774,DB00750,DB13872,25,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164766,164779,DB00899,DB13872,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164770,164783,DB00875,DB13872,25,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164775,164788,DB01221,DB13872,25,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164782,164795,DB00628,DB13872,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164786,164799,DB00490,DB13872,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164794,164807,DB00296,DB13872,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164801,164814,DB00842,DB13872,25,validation,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164803,164816,DB08815,DB13872,25,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164806,164819,DB01615,DB13872,25,validation,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164813,164826,DB00962,DB13872,25,validation,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164817,164830,DB01002,DB13872,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164828,164841,DB00683,DB13872,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164833,164846,DB00690,DB13872,25,validation,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164837,164850,DB06201,DB13872,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164838,164851,DB00651,DB13872,12,validation,CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl
164844,164857,DB00312,DB00241,25,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O
164852,164865,DB00924,DB00241,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O
164862,164875,DB00246,DB00241,25,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O
164869,164882,DB06204,DB00241,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O
164876,164889,DB00611,DB00241,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O
164884,164897,DB01595,DB00241,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O
164885,164898,DB00653,DB00241,53,validation,[Mg++].[O-]S([O-])(=O)=O,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O
164889,164902,DB09072,DB00241,53,validation,[Na+].OCCCC([O-])=O,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O
164891,164904,DB00892,DB00241,25,validation,CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O
164903,164916,DB00409,DB00241,25,validation,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O
164911,164924,DB00802,DB00241,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O
164913,164926,DB01551,DB00241,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O
164920,164933,DB00433,DB00241,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O
164923,164936,DB06216,DB00241,25,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O
164924,164937,DB00897,DB00241,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O
164930,164943,DB01353,DB00241,25,validation,CCCCC1(CC)C(=O)NC(=O)NC1=O,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O
164935,164948,DB09224,DB00241,25,validation,CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O
164947,164960,DB00753,DB00241,25,validation,FC(F)OC(Cl)C(F)(F)F,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O
164959,164972,DB01198,DB00241,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O
164967,164980,DB00298,DB00241,25,validation,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O
164968,164981,DB00297,DB00241,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O
164971,164984,DB00818,DB00241,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O
164975,164988,DB09225,DB00241,25,validation,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O
164977,164990,DB00842,DB00241,25,validation,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O
164978,164991,DB09345,DB00241,25,validation,CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O
164979,164992,DB08815,DB00241,25,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O
164983,164996,DB01587,DB00241,25,validation,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O
164992,165005,DB00454,DB00241,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O
164996,165009,DB00647,DB00241,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O
165005,165018,DB00228,DB00241,25,validation,FC(F)OC(F)(F)C(F)Cl,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O
165016,165029,DB00252,DB00660,25,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165021,165034,DB00849,DB00660,25,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165025,165038,DB01355,DB00660,25,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165026,165039,DB00599,DB00660,25,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165031,165044,DB01017,DB00660,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165037,165050,DB00588,DB00660,25,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165040,165053,DB01580,DB00660,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165048,165061,DB00273,DB00660,25,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165049,165062,DB00363,DB00660,25,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165050,165063,DB00477,DB00660,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165054,165067,DB00366,DB00660,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165060,165073,DB12532,DB00660,25,validation,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165064,165077,DB01028,DB00660,25,validation,COC(F)(F)C(Cl)Cl,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165066,165079,DB00557,DB00660,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165072,165085,DB00653,DB00660,53,validation,[Mg++].[O-]S([O-])(=O)=O,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165074,165087,DB01463,DB00660,25,validation,CCNC1C2CCC(C2)C1C1=CC=CC=C1,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165075,165088,DB01466,DB00660,25,validation,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165076,165089,DB09072,DB00660,53,validation,[Na+].OCCCC([O-])=O,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165088,165101,DB08987,DB00660,25,validation,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165100,165113,DB00802,DB00660,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165107,165120,DB00327,DB00660,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165109,165122,DB00850,DB00660,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165113,165126,DB00206,DB00660,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165115,165128,DB06216,DB00660,25,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165117,165130,DB04842,DB00660,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165124,165137,DB00721,DB00660,25,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165128,165141,DB00750,DB00660,25,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165129,165142,DB01224,DB00660,25,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165131,165144,DB00292,DB00660,25,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165132,165145,DB06738,DB00660,25,validation,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165135,165148,DB06288,DB00660,25,validation,CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165138,165151,DB01065,DB00660,25,validation,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165139,165152,DB01100,DB00660,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165148,165161,DB00623,DB00660,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165162,165175,DB00297,DB00660,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165165,165178,DB00818,DB00660,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165169,165182,DB09225,DB00660,25,validation,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165172,165185,DB00575,DB00660,25,validation,ClC1=CC=CC(Cl)=C1NC1=NCCN1,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165177,165190,DB01623,DB00660,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165190,165203,DB00454,DB00660,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165201,165214,DB09166,DB00660,25,validation,CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165202,165215,DB00427,DB00660,25,validation,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165203,165216,DB01545,DB00660,25,validation,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2,CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
165216,165229,DB00564,DB09017,25,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl
165217,165230,DB01174,DB09017,25,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl
165219,165232,DB00849,DB09017,25,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl
165225,165238,DB01437,DB09017,25,validation,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl
165235,165248,DB00502,DB09017,25,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl
165236,165249,DB00246,DB09017,25,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl
165248,165261,DB01028,DB09017,25,validation,COC(F)(F)C(Cl)Cl,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl
165253,165266,DB00450,DB09017,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl
165274,165287,DB01558,DB09017,25,validation,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl
165276,165289,DB00295,DB09017,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl
165281,165294,DB00527,DB09017,25,validation,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl
165299,165312,DB00721,DB09017,25,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl
165308,165321,DB00652,DB09017,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl
165315,165328,DB01227,DB09017,25,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl
165322,165335,DB00628,DB09017,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl
165325,165338,DB01198,DB09017,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl
165326,165339,DB00490,DB09017,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl
165330,165343,DB00189,DB09017,25,validation,[H]C(Cl)=CC(O)(CC)C#C,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl
165331,165344,DB00186,DB09017,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl
165332,165345,DB00298,DB09017,25,validation,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl
165335,165348,DB06770,DB09017,25,validation,OCC1=CC=CC=C1,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl
165339,165352,DB00645,DB09017,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl
165343,165356,DB01623,DB09017,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl
165345,165358,DB01587,DB09017,25,validation,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl
165357,165370,DB00497,DB09017,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl
165362,165375,DB01081,DB09017,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl
165363,165376,DB00683,DB09017,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl
165365,165378,DB06144,DB09017,25,validation,FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl
165367,165380,DB09009,DB09017,25,validation,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC,CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl
165373,165386,DB01154,DB11148,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CCCCOC(=O)C1=CC=C(N)C=C1
165375,165388,DB01174,DB11148,25,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CCCCOC(=O)C1=CC=C(N)C=C1
165378,165391,DB01351,DB11148,25,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CCCCOC(=O)C1=CC=C(N)C=C1
165384,165397,DB00924,DB11148,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CCCCOC(=O)C1=CC=C(N)C=C1
165397,165410,DB00420,DB11148,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CCCCOC(=O)C1=CC=C(N)C=C1
165399,165412,DB00656,DB11148,25,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,CCCCOC(=O)C1=CC=C(N)C=C1
165422,165435,DB00892,DB11148,25,validation,CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC,CCCCOC(=O)C1=CC=C(N)C=C1
165430,165443,DB00933,DB11148,25,validation,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O,CCCCOC(=O)C1=CC=C(N)C=C1
165433,165446,DB00409,DB11148,25,validation,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC,CCCCOC(=O)C1=CC=C(N)C=C1
165435,165448,DB01558,DB11148,25,validation,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1,CCCCOC(=O)C1=CC=C(N)C=C1
165443,165456,DB01551,DB11148,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,CCCCOC(=O)C1=CC=C(N)C=C1
165447,165460,DB00327,DB11148,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,CCCCOC(=O)C1=CC=C(N)C=C1
165452,165465,DB06594,DB11148,25,validation,COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1,CCCCOC(=O)C1=CC=C(N)C=C1
165458,165471,DB00237,DB11148,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCCCOC(=O)C1=CC=C(N)C=C1
165467,165480,DB01267,DB11148,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,CCCCOC(=O)C1=CC=C(N)C=C1
165468,165481,DB00292,DB11148,25,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CCCCOC(=O)C1=CC=C(N)C=C1
165469,165482,DB06738,DB11148,25,validation,CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1,CCCCOC(=O)C1=CC=C(N)C=C1
165474,165487,DB00875,DB11148,25,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CCCCOC(=O)C1=CC=C(N)C=C1
165476,165489,DB01100,DB11148,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,CCCCOC(=O)C1=CC=C(N)C=C1
165483,165496,DB01238,DB11148,25,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CCCCOC(=O)C1=CC=C(N)C=C1
165484,165497,DB00679,DB11148,25,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,CCCCOC(=O)C1=CC=C(N)C=C1
165487,165500,DB01192,DB11148,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CCCCOC(=O)C1=CC=C(N)C=C1
165497,165510,DB00297,DB11148,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CCCCOC(=O)C1=CC=C(N)C=C1
165501,165514,DB01356,DB11148,25,validation,[Li+],CCCCOC(=O)C1=CC=C(N)C=C1
165502,165515,DB00813,DB11148,25,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,CCCCOC(=O)C1=CC=C(N)C=C1
165507,165520,DB08815,DB11148,25,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,CCCCOC(=O)C1=CC=C(N)C=C1
165512,165525,DB01588,DB11148,25,validation,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1,CCCCOC(=O)C1=CC=C(N)C=C1
165540,165553,DB01154,DB13323,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,ClC=C(Cl)Cl
165543,165556,DB00312,DB13323,25,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,ClC=C(Cl)Cl
165547,165560,DB00474,DB13323,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,ClC=C(Cl)Cl
165551,165564,DB00924,DB13323,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,ClC=C(Cl)Cl
165555,165568,DB00193,DB13323,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,ClC=C(Cl)Cl
165557,165570,DB01580,DB13323,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,ClC=C(Cl)Cl
165573,165586,DB12532,DB13323,25,validation,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1,ClC=C(Cl)Cl
165575,165588,DB00611,DB13323,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,ClC=C(Cl)Cl
165576,165589,DB01028,DB13323,25,validation,COC(F)(F)C(Cl)Cl,ClC=C(Cl)Cl
165584,165597,DB00653,DB13323,53,validation,[Mg++].[O-]S([O-])(=O)=O,ClC=C(Cl)Cl
165599,165612,DB00933,DB13323,25,validation,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O,ClC=C(Cl)Cl
165600,165613,DB08987,DB13323,25,validation,CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C,ClC=C(Cl)Cl
165601,165614,DB00404,DB13323,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,ClC=C(Cl)Cl
165604,165617,DB01558,DB13323,25,validation,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1,ClC=C(Cl)Cl
165605,165618,DB00961,DB13323,25,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,ClC=C(Cl)Cl
165615,165628,DB09286,DB13323,25,validation,NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1,ClC=C(Cl)Cl
165620,165633,DB00206,DB13323,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,ClC=C(Cl)Cl
165625,165638,DB00708,DB13323,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,ClC=C(Cl)Cl
165628,165641,DB01353,DB13323,25,validation,CCCCC1(CC)C(=O)NC(=O)NC1=O,ClC=C(Cl)Cl
165630,165643,DB00721,DB13323,25,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1,ClC=C(Cl)Cl
165636,165649,DB01267,DB13323,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,ClC=C(Cl)Cl
165653,165666,DB00679,DB13323,25,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,ClC=C(Cl)Cl
165658,165671,DB01198,DB13323,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,ClC=C(Cl)Cl
165664,165677,DB00186,DB13323,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,ClC=C(Cl)Cl
165666,165679,DB00297,DB13323,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,ClC=C(Cl)Cl
165672,165685,DB09225,DB13323,25,validation,CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12,ClC=C(Cl)Cl
165674,165687,DB00842,DB13323,25,validation,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,ClC=C(Cl)Cl
165676,165689,DB08815,DB13323,25,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,ClC=C(Cl)Cl
165688,165701,DB01618,DB13323,25,validation,CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2,ClC=C(Cl)Cl
165696,165709,DB00475,DB13323,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,ClC=C(Cl)Cl
165707,165720,DB00829,DB13323,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,ClC=C(Cl)Cl
165719,165732,DB00312,DB01588,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165721,165734,DB01201,DB01588,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165726,165739,DB00559,DB01588,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165728,165741,DB09280,DB01588,6,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165730,165743,DB00599,DB01588,25,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165757,165770,DB01319,DB01588,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165760,165773,DB00648,DB01588,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165762,165775,DB01167,DB01588,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165766,165779,DB00243,DB01588,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165774,165787,DB01264,DB01588,5,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165778,165791,DB09065,DB01588,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165782,165795,DB06636,DB01588,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165791,165804,DB00477,DB01588,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165794,165807,DB01075,DB01588,25,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165795,165808,DB00656,DB01588,25,validation,ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165798,165811,DB08883,DB01588,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165801,165814,DB00611,DB01588,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165804,165817,DB00557,DB01588,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165808,165821,DB01595,DB01588,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165809,165822,DB00653,DB01588,53,validation,[Mg++].[O-]S([O-])(=O)=O,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165818,165831,DB01209,DB01588,25,validation,[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165820,165833,DB00831,DB01588,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165822,165835,DB00404,DB01588,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165826,165839,DB00961,DB01588,25,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165827,165840,DB00295,DB01588,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165837,165850,DB00850,DB01588,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165844,165857,DB00237,DB01588,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165846,165859,DB00231,DB01588,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165848,165861,DB01161,DB01588,25,validation,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165849,165862,DB01544,DB01588,25,validation,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165855,165868,DB00652,DB01588,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165864,165877,DB01239,DB01588,25,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165866,165879,DB00679,DB01588,25,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165867,165880,DB00623,DB01588,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165879,165892,DB00297,DB01588,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165881,165894,DB00818,DB01588,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165886,165899,DB08815,DB01588,25,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165901,165914,DB01086,DB01588,25,validation,CCOC(=O)C1=CC=C(N)C=C1,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165905,165918,DB00228,DB01588,25,validation,FC(F)OC(F)(F)C(F)Cl,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165906,165919,DB00854,DB01588,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165908,165921,DB00829,DB01588,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165910,165923,DB09118,DB01588,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165912,165925,DB09063,DB01588,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165913,165926,DB08881,DB01588,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165915,165928,DB01392,DB01588,12,validation,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1
165934,165947,DB00794,DB01587,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
165935,165948,DB01174,DB01587,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
165936,165949,DB00312,DB01587,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
165940,165953,DB00849,DB01587,25,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
165943,165956,DB00559,DB01587,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
165945,165958,DB09280,DB01587,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
165959,165972,DB01017,DB01587,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
165968,165981,DB01580,DB01587,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
165969,165982,DB00834,DB01587,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
165972,165985,DB00484,DB01587,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
165977,165990,DB08865,DB01587,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
165980,165993,DB01167,DB01587,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
165981,165994,DB09074,DB01587,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
165989,166002,DB04855,DB01587,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
165992,166005,DB01264,DB01587,5,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
165995,166008,DB00224,DB01587,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
165996,166009,DB09065,DB01587,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
165998,166011,DB09054,DB01587,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
166005,166018,DB08873,DB01587,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
166022,166035,DB00470,DB01587,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
166040,166053,DB00831,DB01587,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
166050,166063,DB00802,DB01587,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
166054,166067,DB00313,DB01587,25,validation,CCCC(CCC)C(O)=O,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
166055,166068,DB00327,DB01587,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
166061,166074,DB00897,DB01587,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
166067,166080,DB00721,DB01587,25,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
166069,166082,DB01544,DB01587,25,validation,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
166070,166083,DB00750,DB01587,25,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
166071,166084,DB01224,DB01587,25,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
166081,166094,DB01227,DB01587,25,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
166082,166095,DB01221,DB01587,25,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
166096,166109,DB00189,DB01587,25,validation,[H]C(Cl)=CC(O)(CC)C#C,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
166108,166121,DB01623,DB01587,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
166112,166125,DB00962,DB01587,25,validation,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
166114,166127,DB00454,DB01587,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
166119,166132,DB00475,DB01587,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
166121,166134,DB01545,DB01587,25,validation,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
166127,166140,DB00829,DB01587,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
166129,166142,DB09118,DB01587,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
166130,166143,DB00696,DB01587,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
166131,166144,DB00353,DB01587,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
166133,166146,DB01200,DB01587,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
166143,166156,DB06201,DB01587,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1
166163,166176,DB01236,DB01353,25,validation,FCOC(C(F)(F)F)C(F)(F)F,CCCCC1(CC)C(=O)NC(=O)NC1=O
166164,166177,DB01017,DB01353,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,CCCCC1(CC)C(=O)NC(=O)NC1=O
166169,166182,DB00333,DB01353,25,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CCCCC1(CC)C(=O)NC(=O)NC1=O
166171,166184,DB00246,DB01353,25,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CCCCC1(CC)C(=O)NC(=O)NC1=O
166179,166192,DB08883,DB01353,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CCCCC1(CC)C(=O)NC(=O)NC1=O
166180,166193,DB01440,DB01353,25,validation,OCCCC([O-])=O,CCCCC1(CC)C(=O)NC(=O)NC1=O
166181,166194,DB00611,DB01353,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,CCCCC1(CC)C(=O)NC(=O)NC1=O
166183,166196,DB00470,DB01353,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CCCCC1(CC)C(=O)NC(=O)NC1=O
166187,166200,DB00734,DB01353,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,CCCCC1(CC)C(=O)NC(=O)NC1=O
166188,166201,DB01595,DB01353,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,CCCCC1(CC)C(=O)NC(=O)NC1=O
166198,166211,DB00831,DB01353,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CCCCC1(CC)C(=O)NC(=O)NC1=O
166200,166213,DB00404,DB01353,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,CCCCC1(CC)C(=O)NC(=O)NC1=O
166204,166217,DB00961,DB01353,25,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CCCCC1(CC)C(=O)NC(=O)NC1=O
166207,166220,DB00801,DB01353,25,validation,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CCCCC1(CC)C(=O)NC(=O)NC1=O
166208,166221,DB00802,DB01353,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,CCCCC1(CC)C(=O)NC(=O)NC1=O
166209,166222,DB00527,DB01353,25,validation,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,CCCCC1(CC)C(=O)NC(=O)NC1=O
166210,166223,DB01551,DB01353,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,CCCCC1(CC)C(=O)NC(=O)NC1=O
166217,166230,DB00206,DB01353,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CCCCC1(CC)C(=O)NC(=O)NC1=O
166219,166232,DB00897,DB01353,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,CCCCC1(CC)C(=O)NC(=O)NC1=O
166229,166242,DB00292,DB01353,25,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CCCCC1(CC)C(=O)NC(=O)NC1=O
166247,166260,DB00490,DB01353,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,CCCCC1(CC)C(=O)NC(=O)NC1=O
166249,166262,DB00904,DB01353,25,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,CCCCC1(CC)C(=O)NC(=O)NC1=O
166251,166264,DB00189,DB01353,25,validation,[H]C(Cl)=CC(O)(CC)C#C,CCCCC1(CC)C(=O)NC(=O)NC1=O
166265,166278,DB00962,DB01353,25,validation,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,CCCCC1(CC)C(=O)NC(=O)NC1=O
166266,166279,DB00844,DB01353,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,CCCCC1(CC)C(=O)NC(=O)NC1=O
166274,166287,DB01081,DB01353,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CCCCC1(CC)C(=O)NC(=O)NC1=O
166275,166288,DB00683,DB01353,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,CCCCC1(CC)C(=O)NC(=O)NC1=O
166280,166293,DB01159,DB01353,25,validation,FC(F)(F)C(Cl)Br,CCCCC1(CC)C(=O)NC(=O)NC1=O
166281,166294,DB06201,DB01353,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CCCCC1(CC)C(=O)NC(=O)NC1=O
166289,166302,DB00418,DB06716,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O
166292,166305,DB00599,DB06716,25,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O
166300,166313,DB01580,DB06716,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O
166303,166316,DB00502,DB06716,25,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O
166305,166318,DB00363,DB06716,25,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O
166311,166324,DB06204,DB06716,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O
166318,166331,DB00557,DB06716,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O
166319,166332,DB06690,DB06716,25,validation,[O-][N+]#N,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O
166322,166335,DB01595,DB06716,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O
166323,166336,DB00653,DB06716,53,validation,[Mg++].[O-]S([O-])(=O)=O,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O
166324,166337,DB01189,DB06716,25,validation,FC(F)OC(F)C(F)(F)F,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O
166326,166339,DB01466,DB06716,25,validation,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O
166328,166341,DB00486,DB06716,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O
166334,166347,DB01452,DB06716,25,validation,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O
166343,166356,DB00807,DB06716,25,validation,CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O
166346,166359,DB00527,DB06716,25,validation,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O
166347,166360,DB01551,DB06716,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O
166348,166361,DB00318,DB06716,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O
166353,166366,DB00433,DB06716,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O
166359,166372,DB00708,DB06716,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O
166370,166383,DB00292,DB06716,25,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O
166377,166390,DB01100,DB06716,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O
166382,166395,DB01239,DB06716,25,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O
166385,166398,DB00623,DB06716,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O
166398,166411,DB00296,DB06716,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O
166402,166415,DB00645,DB06716,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O
166404,166417,DB08815,DB06716,25,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O
166407,166420,DB01615,DB06716,25,validation,CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O
166411,166424,DB00281,DB06716,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O
166422,166435,DB00475,DB06716,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O
166435,166448,DB01154,DB01178,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O
166448,166461,DB00193,DB01178,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O
166451,166464,DB00333,DB01178,25,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O
166456,166469,DB00420,DB01178,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O
166460,166473,DB06204,DB01178,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O
166463,166476,DB00611,DB01178,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O
166464,166477,DB01028,DB01178,25,validation,COC(F)(F)C(Cl)Cl,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O
166466,166479,DB00557,DB01178,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O
166470,166483,DB01595,DB01178,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O
166476,166489,DB00508,DB01178,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O
166480,166493,DB00933,DB01178,25,validation,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O
166483,166496,DB00408,DB01178,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O
166484,166497,DB01558,DB01178,25,validation,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O
166485,166498,DB00961,DB01178,25,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O
166491,166504,DB01551,DB01178,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O
166498,166511,DB00206,DB01178,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O
166501,166514,DB00708,DB01178,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O
166508,166521,DB01224,DB01178,25,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O
166513,166526,DB00875,DB01178,25,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O
166515,166528,DB01100,DB01178,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O
166516,166529,DB00753,DB01178,25,validation,FC(F)OC(Cl)C(F)(F)F,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O
166517,166530,DB01221,DB01178,25,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O
166526,166539,DB00907,DB01178,25,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O
166529,166542,DB00189,DB01178,25,validation,[H]C(Cl)=CC(O)(CC)C#C,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O
166532,166545,DB00297,DB01178,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O
166552,166565,DB01081,DB01178,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O
166554,166567,DB00228,DB01178,25,validation,FC(F)OC(F)(F)C(F)Cl,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O
166555,166568,DB00854,DB01178,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O
166561,166574,DB00752,DB01437,25,validation,NC1CC1C1=CC=CC=C1,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166565,166578,DB00312,DB01437,25,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166574,166587,DB01017,DB01437,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166577,166590,DB00230,DB01437,13,validation,CC(C)C[C@H](CN)CC(O)=O,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166580,166593,DB00502,DB01437,25,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166581,166594,DB00246,DB01437,25,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166583,166596,DB00477,DB01437,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166590,166603,DB01440,DB01437,25,validation,OCCCC([O-])=O,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166593,166606,DB00470,DB01437,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166598,166611,DB01595,DB01437,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166602,166615,DB00486,DB01437,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166606,166619,DB00402,DB01437,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166609,166622,DB00933,DB01437,25,validation,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166617,166630,DB00801,DB01437,25,validation,FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166621,166634,DB00318,DB01437,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166622,166635,DB00313,DB01437,25,validation,CCCC(CCC)C(O)=O,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166631,166644,DB01215,DB01437,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166636,166649,DB01161,DB01437,25,validation,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166639,166652,DB01267,DB01437,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166645,166658,DB01065,DB01437,25,validation,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166648,166661,DB01227,DB01437,25,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166654,166667,DB00628,DB01437,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166656,166669,DB01624,DB01437,25,validation,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166657,166670,DB01198,DB01437,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166660,166673,DB00904,DB01437,25,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166663,166676,DB00186,DB01437,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166670,166683,DB00645,DB01437,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166679,166692,DB00844,DB01437,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166685,166698,DB00475,DB01437,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166686,166699,DB01086,DB01437,25,validation,CCOC(=O)C1=CC=C(N)C=C1,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166687,166700,DB01081,DB01437,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166688,166701,DB00683,DB01437,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166692,166705,DB00829,DB01437,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166694,166707,DB06201,DB01437,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CCC1(CCC(=O)NC1=O)C1=CC=CC=C1
166697,166710,DB00564,DB01161,25,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1
166700,166713,DB00849,DB01161,25,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1
166701,166714,DB01351,DB01161,25,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1
166703,166716,DB00474,DB01161,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1
166705,166718,DB00924,DB01161,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1
166715,166728,DB00363,DB01161,25,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1
166720,166733,DB00366,DB01161,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1
166721,166734,DB06204,DB01161,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1
166726,166739,DB00470,DB01161,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1
166728,166741,DB06690,DB01161,25,validation,[O-][N+]#N,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1
166731,166744,DB01595,DB01161,25,validation,[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1
166738,166751,DB00334,DB01161,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1
166750,166763,DB00802,DB01161,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1
166760,166773,DB06216,DB01161,25,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1
166761,166774,DB00897,DB01161,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1
166769,166782,DB01267,DB01161,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1
166772,166785,DB00652,DB01161,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1
166777,166790,DB01221,DB01161,25,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1
166779,166792,DB00679,DB01161,25,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1
166783,166796,DB01624,DB01161,25,validation,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1
166796,166809,DB00645,DB01161,25,validation,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1
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166809,166822,DB00497,DB01161,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1
166819,166832,DB06201,DB01161,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1
166826,166839,DB01351,DB00181,25,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,NCC(CC(O)=O)C1=CC=C(Cl)C=C1
166828,166841,DB00474,DB00181,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,NCC(CC(O)=O)C1=CC=C(Cl)C=C1
166834,166847,DB01017,DB00181,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,NCC(CC(O)=O)C1=CC=C(Cl)C=C1
166851,166864,DB08883,DB00181,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,NCC(CC(O)=O)C1=CC=C(Cl)C=C1
166865,166878,DB00653,DB00181,53,validation,[Mg++].[O-]S([O-])(=O)=O,NCC(CC(O)=O)C1=CC=C(Cl)C=C1
166869,166882,DB09072,DB00181,53,validation,[Na+].OCCCC([O-])=O,NCC(CC(O)=O)C1=CC=C(Cl)C=C1
166879,166892,DB00831,DB00181,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,NCC(CC(O)=O)C1=CC=C(Cl)C=C1
166883,166896,DB00409,DB00181,25,validation,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC,NCC(CC(O)=O)C1=CC=C(Cl)C=C1
166886,166899,DB00961,DB00181,25,validation,CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,NCC(CC(O)=O)C1=CC=C(Cl)C=C1
166887,166900,DB00295,DB00181,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,NCC(CC(O)=O)C1=CC=C(Cl)C=C1
166897,166910,DB00327,DB00181,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,NCC(CC(O)=O)C1=CC=C(Cl)C=C1
166899,166912,DB00850,DB00181,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,NCC(CC(O)=O)C1=CC=C(Cl)C=C1
166907,166920,DB00708,DB00181,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,NCC(CC(O)=O)C1=CC=C(Cl)C=C1
166916,166929,DB00750,DB00181,25,validation,CCCNC(C)C(=O)NC1=CC=CC=C1C,NCC(CC(O)=O)C1=CC=C(Cl)C=C1
166917,166930,DB01224,DB00181,25,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,NCC(CC(O)=O)C1=CC=C(Cl)C=C1
166918,166931,DB01267,DB00181,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1,NCC(CC(O)=O)C1=CC=C(Cl)C=C1
166924,166937,DB01178,DB00181,25,validation,CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O,NCC(CC(O)=O)C1=CC=C(Cl)C=C1
166943,166956,DB00904,DB00181,25,validation,CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,NCC(CC(O)=O)C1=CC=C(Cl)C=C1
166946,166959,DB00186,DB00181,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,NCC(CC(O)=O)C1=CC=C(Cl)C=C1
166947,166960,DB00298,DB00181,25,validation,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1,NCC(CC(O)=O)C1=CC=C(Cl)C=C1
166957,166970,DB00842,DB00181,25,validation,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,NCC(CC(O)=O)C1=CC=C(Cl)C=C1
166964,166977,DB01588,DB00181,25,validation,ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1,NCC(CC(O)=O)C1=CC=C(Cl)C=C1
166967,166980,DB01433,DB00181,25,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,NCC(CC(O)=O)C1=CC=C(Cl)C=C1
166974,166987,DB11609,DB00181,25,validation,CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,NCC(CC(O)=O)C1=CC=C(Cl)C=C1
166976,166989,DB00647,DB00181,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,NCC(CC(O)=O)C1=CC=C(Cl)C=C1
166978,166991,DB01614,DB00181,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,NCC(CC(O)=O)C1=CC=C(Cl)C=C1
166990,167003,DB00829,DB00181,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,NCC(CC(O)=O)C1=CC=C(Cl)C=C1
166996,167009,DB01045,DB08881,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1
167005,167018,DB08880,DB08881,9,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1
167007,167020,DB00263,DB08881,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1
167009,167022,DB06663,DB08881,75,validation,NCCCC[C@@H]1NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(OCC3=CC=CC=C3)C=C2)NC1=O)OC(=O)NCCN)C1=CC=CC=C1,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1
167010,167023,DB00834,DB08881,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1
167013,167026,DB00582,DB08881,9,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1
167014,167027,DB01167,DB08881,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1
167016,167029,DB01211,DB08881,9,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1
167029,167042,DB04844,DB08881,31,validation,COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1
167031,167044,DB01233,DB08881,75,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1
167038,167051,DB00218,DB08881,75,validation,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1
167047,167060,DB06402,DB08881,75,validation,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=C(Cl)C=C(C=C2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC(=C(O)C=C4)C4=C(O)C(CNCP(O)(O)=O)=C(O)C=C4[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1
167048,167061,DB00631,DB08881,8,validation,[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1
167051,167064,DB00669,DB08881,8,validation,CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1
167057,167070,DB00511,DB08881,16,validation,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1
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167080,167093,DB01059,DB01601,75,validation,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1
167086,167099,DB01137,DB01601,75,validation,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1
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167092,167105,DB01263,DB01601,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1
167093,167106,DB00196,DB01601,75,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1
167101,167114,DB00625,DB01601,8,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1
167112,167125,DB01075,DB01601,75,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1
167115,167128,DB01189,DB01601,75,validation,FC(F)OC(F)C(F)(F)F,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1
167126,167139,DB01233,DB01601,75,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1
167131,167144,DB01165,DB01601,75,validation,CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1
167136,167149,DB00218,DB01601,75,validation,[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1
167139,167152,DB00014,DB01601,75,validation,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1
167157,167170,DB02703,DB01601,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1
167168,167181,DB01174,DB00976,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1
167171,167184,DB01201,DB00976,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1
167189,167202,DB00738,DB00976,75,validation,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1
167193,167206,DB00834,DB00976,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1
167194,167207,DB00196,DB00976,75,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1
167199,167212,DB01167,DB00976,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1
167203,167216,DB00289,DB00976,75,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1
167204,167217,DB00224,DB00976,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1
167208,167221,DB08899,DB00976,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1
167214,167227,DB09120,DB00976,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1
167216,167229,DB09198,DB00976,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1
167225,167238,DB01356,DB00976,75,validation,[Li+],[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1
167227,167240,DB00697,DB00976,75,validation,ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1
167230,167243,DB01233,DB00976,75,validation,CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1
167233,167246,DB09080,DB00976,75,validation,COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1
167235,167248,DB00743,DB00976,75,validation,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1
167236,167249,DB08871,DB00976,75,validation,[H][C@@]12O[C@@]3([H])CCC4CC(=O)C[C@H]5[C@H](C[C@H]6O[C@H](C[C@@H](C)C6=C)CC[C@@H]6O[C@H](CC6=C)CC[C@@]67C[C@@H](O[C@H]1[C@@H](O6)[C@@]3([H])O4)[C@@H]2O7)O[C@H](C[C@H](O)CN)[C@@H]5OC,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1
167243,167256,DB06699,DB00976,75,validation,CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=C(NC(N)=O)C=C1)NC(=O)[C@H](CC1=CC=C(NC(=O)[C@@H]2CC(=O)NC(=O)N2)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CC=CN=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC=C2C=CC=CC2=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1
167247,167260,DB00710,DB00976,75,validation,CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1
167249,167262,DB00556,DB00976,75,validation,FC(F)(F)C(F)(F)C(F)(F)F,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1
167258,167271,DB00247,DB00976,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1
167261,167274,DB06717,DB00976,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1
167275,167288,DB02546,DB09063,75,validation,ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1
167277,167290,DB06781,DB09063,59,validation,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1
167287,167300,DB01151,DB09063,75,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1
167298,167311,DB00687,DB09063,59,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1
167301,167314,DB00846,DB09063,59,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)CC[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1
167306,167319,DB00838,DB09063,59,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1
167308,167321,DB01130,DB09063,59,validation,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1
167311,167324,DB00104,DB09063,51,validation,[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1
167314,167327,DB01193,DB09063,51,validation,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1
167322,167335,DB00521,DB09063,51,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1
167332,167345,DB00582,DB09063,9,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1
167336,167349,DB01211,DB09063,9,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1
167345,167358,DB01072,DB09063,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1
167346,167359,DB08873,DB09063,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1
167347,167360,DB01232,DB09063,9,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1
167353,167366,DB00753,DB09063,75,validation,FC(F)OC(Cl)C(F)(F)F,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1
167355,167368,DB01623,DB09063,75,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1
167358,167371,DB09118,DB09063,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1
167360,167373,DB00989,DB09063,51,validation,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1
167367,167380,DB00743,DB09063,75,validation,[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1
167371,167384,DB00014,DB09063,75,validation,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1
167375,167388,DB06788,DB09063,75,validation,CC(O)=O.CC(O)=O.[H][C@@](CO)(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[C@]([H])(CC1=CN=CN1)N=C(O)[C@]1([H])CCC(O)=N1)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=N[C@]([H])(CC1=CN(CC2=CC=CC=C2)C=N1)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=NCC,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1
167386,167399,DB01158,DB09063,51,validation,CC[N+](C)(C)CC1=CC=CC=C1Br,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1
167394,167407,DB09275,DB01043,9,validation,[K+].[K+].[K+].[Bi+3].OC(=O)CC(O)(CC([O-])=O)C(O)=O.OC(=O)CC(O)(CC([O-])=O)C(O)=O,CC12CC3CC(C)(C1)CC(N)(C3)C2
167396,167409,DB01370,DB01043,9,validation,[Al],CC12CC3CC(C)(C1)CC(N)(C3)C2
167408,167421,DB06781,DB01043,25,validation,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CC12CC3CC(C)(C1)CC(N)(C3)C2
167419,167432,DB00324,DB01043,25,validation,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,CC12CC3CC(C)(C1)CC(N)(C3)C2
167433,167446,DB00655,DB01043,25,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,CC12CC3CC(C)(C1)CC(N)(C3)C2
167434,167447,DB00846,DB01043,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)CC[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,CC12CC3CC(C)(C1)CC(N)(C3)C2
167437,167450,DB01380,DB01043,25,validation,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CC12CC3CC(C)(C1)CC(N)(C3)C2
167445,167458,DB00741,DB01043,25,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CC12CC3CC(C)(C1)CC(N)(C3)C2
167451,167464,DB08970,DB01043,25,validation,[H][C@@]12CC(=C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@]([H])(O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC12CC3CC(C)(C1)CC(N)(C3)C2
167453,167466,DB01156,DB01043,9,validation,CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,CC12CC3CC(C)(C1)CC(N)(C3)C2
167461,167474,DB00869,DB01043,14,validation,CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O,CC12CC3CC(C)(C1)CC(N)(C3)C2
167472,167485,DB08938,DB09414,0,validation,[OH-].[Mg++].[Al+3].[O-]S([O-])(=O)=O,[K+].[K+].OP([O-])([O-])=O
167483,167496,DB11348,DB09414,0,validation,[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O,[K+].[K+].OP([O-])([O-])=O
167485,167498,DB09147,DB09414,0,validation,[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O,[K+].[K+].OP([O-])([O-])=O
167489,167502,DB01370,DB09449,0,validation,[Al],[Na+].OP(O)([O-])=O
167493,167506,DB13595,DB09449,0,validation,O.[Mg++].[Al+3].[Al+3].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-],[Na+].OP(O)([O-])=O
167494,167507,DB09281,DB09449,0,validation,[Mg++].[Mg++].[O-][Si](=O)O[Si]([O-])([O-])O[Si]([O-])=O,[Na+].OP(O)([O-])=O
167499,167512,DB00924,DB09449,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,[Na+].OP(O)([O-])=O
167507,167520,DB00540,DB09449,25,validation,CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,[Na+].OP(O)([O-])=O
167520,167533,DB09125,DB09449,20,validation,[K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,[Na+].OP(O)([O-])=O
167525,167538,DB00880,DB09449,20,validation,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1,[Na+].OP(O)([O-])=O
167535,167548,DB00966,DB09449,20,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,[Na+].OP(O)([O-])=O
167537,167550,DB00796,DB09449,20,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1,[Na+].OP(O)([O-])=O
167542,167555,DB00876,DB09449,20,validation,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O,[Na+].OP(O)([O-])=O
167543,167556,DB00594,DB09449,20,validation,NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1,[Na+].OP(O)([O-])=O
167545,167558,DB09477,DB09449,20,validation,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O,[Na+].OP(O)([O-])=O
167553,167566,DB01029,DB09449,20,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,[Na+].OP(O)([O-])=O
167554,167567,DB00678,DB09449,20,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,[Na+].OP(O)([O-])=O
167558,167571,DB00542,DB09449,20,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O,[Na+].OP(O)([O-])=O
167559,167572,DB00881,DB09449,20,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,[Na+].OP(O)([O-])=O
167564,167577,DB13231,DB09449,0,validation,[Ca++].CC(O)C([O-])=O.CC(O)C([O-])=O,[Na+].OP(O)([O-])=O
167569,167582,DB00326,DB09449,0,validation,[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O,[Na+].OP(O)([O-])=O
167571,167584,DB11348,DB09449,0,validation,[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O,[Na+].OP(O)([O-])=O
167573,167586,DB09015,DB09449,20,validation,[H][C@@]12CC[C@@](O)(CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C,[Na+].OP(O)([O-])=O
167589,167602,DB09281,DB09561,0,validation,[Mg++].[Mg++].[O-][Si](=O)O[Si]([O-])([O-])O[Si]([O-])=O,O.[Na+].[Na+].OCC(O)COP([O-])([O-])=O
167592,167605,DB08938,DB09561,0,validation,[OH-].[Mg++].[Al+3].[O-]S([O-])(=O)=O,O.[Na+].[Na+].OCC(O)COP([O-])([O-])=O
167611,167624,DB06724,DB00437,0,validation,[Ca++].[O-]C([O-])=O,O=C1N=CN=C2NNC=C12
167612,167625,DB06723,DB00437,0,validation,[OH-].[OH-].[OH-].[Al+3],O=C1N=CN=C2NNC=C12
167614,167627,DB09281,DB00437,0,validation,[Mg++].[Mg++].[O-][Si](=O)O[Si]([O-])([O-])O[Si]([O-])=O,O=C1N=CN=C2NNC=C12
167620,167633,DB00214,DB00437,25,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,O=C1N=CN=C2NNC=C12
167621,167634,DB00887,DB00437,25,validation,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O,O=C1N=CN=C2NNC=C12
167627,167640,DB00774,DB00437,24,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,O=C1N=CN=C2NNC=C12
167636,167649,DB00584,DB00437,24,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,O=C1N=CN=C2NNC=C12
167639,167652,DB00492,DB00437,24,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,O=C1N=CN=C2NNC=C12
167642,167655,DB00178,DB00437,24,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,O=C1N=CN=C2NNC=C12
167650,167663,DB09104,DB00951,0,validation,[OH-].[OH-].[Mg++],NNC(=O)C1=CC=NC=C1
167657,167670,DB08938,DB00951,0,validation,[OH-].[Mg++].[Al+3].[O-]S([O-])(=O)=O,NNC(=O)C1=CC=NC=C1
167660,167673,DB01201,DB00951,19,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,NNC(=O)C1=CC=NC=C1
167664,167677,DB06781,DB00951,8,validation,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,NNC(=O)C1=CC=NC=C1
167665,167678,DB00959,DB00951,8,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,NNC(=O)C1=CC=NC=C1
167676,167689,DB08906,DB00951,8,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,NNC(=O)C1=CC=NC=C1
167679,167692,DB00860,DB00951,8,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,NNC(=O)C1=CC=NC=C1
167683,167696,DB01047,DB00951,8,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O,NNC(=O)C1=CC=NC=C1
167688,167701,DB01410,DB00951,8,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C,NNC(=O)C1=CC=NC=C1
167704,167717,DB01130,DB00951,8,validation,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,NNC(=O)C1=CC=NC=C1
167715,167728,DB01253,DB00951,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,NNC(=O)C1=CC=NC=C1
167721,167734,DB04839,DB00951,8,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],NNC(=O)C1=CC=NC=C1
167723,167736,DB03754,DB06824,0,validation,NC(CO)(CO)CO,NCCNCCNCCN
167743,167756,DB01370,DB09020,12,validation,[Al],CC(=O)OC1=CC=C(C=C1)C(C1=CC=C(OC(C)=O)C=C1)C1=CC=CC=N1
167748,167761,DB09281,DB09020,12,validation,[Mg++].[Mg++].[O-][Si](=O)O[Si]([O-])([O-])O[Si]([O-])=O,CC(=O)OC1=CC=C(C=C1)C(C1=CC=C(OC(C)=O)C=C1)C1=CC=CC=N1
167749,167762,DB01377,DB09020,12,validation,O=[Mg],CC(=O)OC1=CC=C(C=C1)C(C1=CC=C(OC(C)=O)C=C1)C1=CC=CC=N1
167750,167763,DB01390,DB09020,12,validation,[Na+].OC([O-])=O,CC(=O)OC1=CC=C(C=C1)C(C1=CC=C(OC(C)=O)C=C1)C1=CC=CC=N1
167754,167767,DB01370,DB06799,12,validation,[Al],C1N2CN3CN1CN(C2)C3
167762,167775,DB08938,DB06799,12,validation,[OH-].[Mg++].[Al+3].[O-]S([O-])(=O)=O,C1N2CN3CN1CN(C2)C3
167765,167778,DB01194,DB06799,12,validation,CCN[C@H]1CN(CCCOC)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O,C1N2CN3CN1CN(C2)C3
167766,167779,DB00819,DB06799,12,validation,CC(=O)NC1=NN=C(S1)S(N)(=O)=O,C1N2CN3CN1CN(C2)C3
167772,167785,DB06724,DB00859,8,validation,[Ca++].[O-]C([O-])=O,[H][C@](N)(C(O)=O)C(C)(C)S
167774,167787,DB13595,DB00859,8,validation,O.[Mg++].[Al+3].[Al+3].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-],[H][C@](N)(C(O)=O)C(C)(C)S
167784,167797,DB09221,DB00859,8,validation,[Zn++].[H][C@@](CC1=CN=CN1)([N-]C(=O)CCN)C([O-])=O,[H][C@](N)(C(O)=O)C(C)(C)S
167798,167811,DB01154,DB00254,8,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O
167799,167812,DB01045,DB00254,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O
167801,167814,DB00564,DB00254,8,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O
167803,167816,DB01174,DB00254,8,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O
167815,167828,DB00881,DB00254,8,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O
167824,167837,DB00326,DB00254,8,validation,[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O
167827,167840,DB09146,DB00254,8,validation,O.O.O.[OH-].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[Na+].[Na+].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O
167833,167846,DB01370,DB01017,0,validation,[Al],[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2
167841,167854,DB08938,DB01017,0,validation,[OH-].[Mg++].[Al+3].[O-]S([O-])(=O)=O,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2
167868,167881,DB08938,DB09093,0,validation,[OH-].[Mg++].[Al+3].[O-]S([O-])(=O)=O,[H][C@]12C[C@@]3([H])[C@]([H])(N(C)C)C(O)=C(C(O)=N)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C(O)C=CC(Cl)=C1[C@@]2(C)O
167869,167882,DB00375,DB09093,0,validation,ClCC1CO1.NCCNCCNCCNCCN,[H][C@]12C[C@@]3([H])[C@]([H])(N(C)C)C(O)=C(C(O)=N)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C(O)C=CC(Cl)=C1[C@@]2(C)O
167870,167883,DB01397,DB09093,0,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,[H][C@]12C[C@@]3([H])[C@]([H])(N(C)C)C(O)=C(C(O)=N)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C(O)C=CC(Cl)=C1[C@@]2(C)O
167871,167884,DB00364,DB09093,0,validation,O[Al](O)OS(=O)(=O)OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O,[H][C@]12C[C@@]3([H])[C@]([H])(N(C)C)C(O)=C(C(O)=N)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C(O)C=CC(Cl)=C1[C@@]2(C)O
167875,167888,DB13231,DB09093,8,validation,[Ca++].CC(O)C([O-])=O.CC(O)C([O-])=O,[H][C@]12C[C@@]3([H])[C@]([H])(N(C)C)C(O)=C(C(O)=N)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C(O)C=CC(Cl)=C1[C@@]2(C)O
167877,167890,DB01164,DB09093,8,validation,[Cl-].[Cl-].[Ca++],[H][C@]12C[C@@]3([H])[C@]([H])(N(C)C)C(O)=C(C(O)=N)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C(O)C=CC(Cl)=C1[C@@]2(C)O
167880,167893,DB11126,DB09093,8,validation,[Ca++].[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O.[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O,[H][C@]12C[C@@]3([H])[C@]([H])(N(C)C)C(O)=C(C(O)=N)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C(O)C=CC(Cl)=C1[C@@]2(C)O
167887,167900,DB03754,DB08826,8,validation,NC(CO)(CO)CO,CN1C=CC(=O)C(O)=C1C
167891,167904,DB06723,DB08826,8,validation,[OH-].[OH-].[OH-].[Al+3],CN1C=CC(=O)C(O)=C1C
167897,167910,DB01397,DB08826,8,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,CN1C=CC(=O)C(O)=C1C
167908,167921,DB09147,DB08826,8,validation,[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O,CN1C=CC(=O)C(O)=C1C
167909,167922,DB09146,DB08826,8,validation,O.O.O.[OH-].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[Na+].[Na+].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,CN1C=CC(=O)C(O)=C1C
167912,167925,DB01370,DB00618,0,validation,[Al],[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O
167913,167926,DB09104,DB00618,0,validation,[OH-].[OH-].[Mg++],[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O
167921,167934,DB00375,DB00618,0,validation,ClCC1CO1.NCCNCCNCCNCCN,[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O
167922,167935,DB01397,DB00618,0,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O
167925,167938,DB00881,DB00618,8,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O
167927,167940,DB13231,DB00618,8,validation,[Ca++].CC(O)C([O-])=O.CC(O)C([O-])=O,[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O
167934,167947,DB09146,DB00618,8,validation,O.O.O.[OH-].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[Na+].[Na+].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O
167938,167951,DB09275,DB09101,8,validation,[K+].[K+].[K+].[Bi+3].OC(=O)CC(O)(CC([O-])=O)C(O)=O.OC(=O)CC(O)(CC([O-])=O)C(O)=O,[H][C@@](CO)(C(C)C)N1C=C(C(O)=O)C(=O)C2=C1C=C(OC)C(CC1=C(F)C(Cl)=CC=C1)=C2
167948,167961,DB08938,DB09101,8,validation,[OH-].[Mg++].[Al+3].[O-]S([O-])(=O)=O,[H][C@@](CO)(C(C)C)N1C=C(C(O)=O)C(=O)C2=C1C=C(OC)C(CC1=C(F)C(Cl)=CC=C1)=C2
167962,167975,DB00705,DB09101,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,[H][C@@](CO)(C(C)C)N1C=C(C(O)=O)C(=O)C2=C1C=C(OC)C(CC1=C(F)C(Cl)=CC=C1)=C2
167965,167978,DB01254,DB09101,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,[H][C@@](CO)(C(C)C)N1C=C(C(O)=O)C(=O)C2=C1C=C(OC)C(CC1=C(F)C(Cl)=CC=C1)=C2
167973,167986,DB00619,DB09101,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,[H][C@@](CO)(C(C)C)N1C=C(C(O)=O)C(=O)C2=C1C=C(OC)C(CC1=C(F)C(Cl)=CC=C1)=C2
167977,167990,DB01263,DB09101,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,[H][C@@](CO)(C(C)C)N1C=C(C(O)=O)C(=O)C2=C1C=C(OC)C(CC1=C(F)C(Cl)=CC=C1)=C2
167990,168003,DB01026,DB09101,9,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,[H][C@@](CO)(C(C)C)N1C=C(C(O)=O)C(=O)C2=C1C=C(OC)C(CC1=C(F)C(Cl)=CC=C1)=C2
167992,168005,DB00246,DB09101,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,[H][C@@](CO)(C(C)C)N1C=C(C(O)=O)C(=O)C2=C1C=C(OC)C(CC1=C(F)C(Cl)=CC=C1)=C2
167996,168009,DB00289,DB09101,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,[H][C@@](CO)(C(C)C)N1C=C(C(O)=O)C(=O)C2=C1C=C(OC)C(CC1=C(F)C(Cl)=CC=C1)=C2
167997,168010,DB01264,DB09101,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@@](CO)(C(C)C)N1C=C(C(O)=O)C(=O)C2=C1C=C(OC)C(CC1=C(F)C(Cl)=CC=C1)=C2
168010,168023,DB08873,DB09101,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,[H][C@@](CO)(C(C)C)N1C=C(C(O)=O)C(=O)C2=C1C=C(OC)C(CC1=C(F)C(Cl)=CC=C1)=C2
168016,168029,DB08912,DB09101,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,[H][C@@](CO)(C(C)C)N1C=C(C(O)=O)C(=O)C2=C1C=C(OC)C(CC1=C(F)C(Cl)=CC=C1)=C2
168017,168030,DB09063,DB09101,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,[H][C@@](CO)(C(C)C)N1C=C(C(O)=O)C(=O)C2=C1C=C(OC)C(CC1=C(F)C(Cl)=CC=C1)=C2
168023,168036,DB09048,DB09101,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,[H][C@@](CO)(C(C)C)N1C=C(C(O)=O)C(=O)C2=C1C=C(OC)C(CC1=C(F)C(Cl)=CC=C1)=C2
168025,168038,DB00776,DB09101,8,validation,NC(=O)N1C2=CC=CC=C2CC(=O)C2=CC=CC=C12,[H][C@@](CO)(C(C)C)N1C=C(C(O)=O)C(=O)C2=C1C=C(OC)C(CC1=C(F)C(Cl)=CC=C1)=C2
168027,168040,DB01609,DB09101,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,[H][C@@](CO)(C(C)C)N1C=C(C(O)=O)C(=O)C2=C1C=C(OC)C(CC1=C(F)C(Cl)=CC=C1)=C2
168039,168052,DB01377,DB00166,0,validation,O=[Mg],OC(=O)CCCC[C@@H]1CCSS1
168042,168055,DB11093,DB00166,0,validation,[Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,OC(=O)CCCC[C@@H]1CCSS1
168045,168058,DB01164,DB00166,0,validation,[Cl-].[Cl-].[Ca++],OC(=O)CCCC[C@@H]1CCSS1
168050,168063,DB01592,DB00166,0,validation,[Fe],OC(=O)CCCC[C@@H]1CCSS1
168061,168074,DB00238,DB08930,8,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,[H][C@]12CN3C=C(C(=O)NCC4=CC=C(F)C=C4F)C(=O)C(O)=C3C(=O)N1[C@H](C)CCO2
168063,168076,DB00932,DB08930,8,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,[H][C@]12CN3C=C(C(=O)NCC4=CC=C(F)C=C4F)C(=O)C(O)=C3C(=O)N1[C@H](C)CCO2
168084,168097,DB01592,DB08930,8,validation,[Fe],[H][C@]12CN3C=C(C(=O)NCC4=CC=C(F)C=C4F)C(=O)C(O)=C3C(=O)N1[C@H](C)CCO2
168086,168099,DB09146,DB08930,8,validation,O.O.O.[OH-].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[Na+].[Na+].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,[H][C@]12CN3C=C(C(=O)NCC4=CC=C(F)C=C4F)C(=O)C(O)=C3C(=O)N1[C@H](C)CCO2
168088,168101,DB06210,DB08930,9,validation,CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1,[H][C@]12CN3C=C(C(=O)NCC4=CC=C(F)C=C4F)C(=O)C(O)=C3C(=O)N1[C@H](C)CCO2
168089,168102,DB01378,DB08930,8,validation,[Mg++],[H][C@]12CN3C=C(C(=O)NCC4=CC=C(F)C=C4F)C(=O)C(O)=C3C(=O)N1[C@H](C)CCO2
168091,168104,DB09087,DB08930,8,validation,[Al+3].[K+].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O,[H][C@]12CN3C=C(C(=O)NCC4=CC=C(F)C=C4F)C(=O)C(O)=C3C(=O)N1[C@H](C)CCO2
168100,168113,DB01377,DB06210,8,validation,O=[Mg],CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1
168119,168132,DB00176,DB06210,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1
168124,168137,DB00625,DB06210,5,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1
168132,168145,DB00207,DB06210,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1
168136,168149,DB01259,DB06210,5,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1
168139,168152,DB01023,DB06210,5,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC,CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1
168152,168165,DB01164,DB06210,8,validation,[Cl-].[Cl-].[Ca++],CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1
168156,168169,DB11348,DB06210,8,validation,[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O,CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1
168171,168184,DB01320,DB00451,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
168172,168185,DB00564,DB00451,8,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
168174,168187,DB01174,DB00451,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
168178,168191,DB00673,DB00451,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
168179,168192,DB00559,DB00451,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
168180,168193,DB09280,DB00451,6,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
168185,168198,DB01254,DB00451,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
168188,168201,DB01397,DB00451,8,validation,[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
168189,168202,DB01175,DB00451,12,validation,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
168190,168203,DB00343,DB00451,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
168192,168205,DB00472,DB00451,12,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
168197,168210,DB00215,DB00451,12,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
168202,168215,DB00619,DB00451,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
168205,168218,DB06700,DB00451,12,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
168210,168223,DB00203,DB00451,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
168216,168229,DB00582,DB00451,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
168219,168232,DB12332,DB00451,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
168222,168235,DB01026,DB00451,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
168225,168238,DB04855,DB00451,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
168239,168252,DB00283,DB00451,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
168242,168255,DB00255,DB00451,12,validation,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
168245,168258,DB04868,DB00451,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
168249,168262,DB04575,DB00451,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC1CCCC1)C=C3,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
168262,168275,DB11093,DB00451,12,validation,[Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
168266,168279,DB00258,DB00451,12,validation,[Ca++].CC([O-])=O.CC([O-])=O,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
168268,168281,DB00326,DB00451,12,validation,[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
168274,168287,DB09048,DB00451,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
168277,168290,DB01592,DB00451,8,validation,[Fe],N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
168283,168296,DB09221,DB00451,8,validation,[Zn++].[H][C@@](CC1=CN=CN1)([N-]C(=O)CCN)C([O-])=O,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
168287,168300,DB00615,DB06817,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CN1C(=O)C(O)=C(N=C1C(C)(C)NC(=O)C1=NN=C(C)O1)C(=O)NCC1=CC=C(F)C=C1
168288,168301,DB01045,DB06817,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CN1C(=O)C(O)=C(N=C1C(C)(C)NC(=O)C1=NN=C(C)O1)C(=O)NCC1=CC=C(F)C=C1
168292,168305,DB01319,DB06817,8,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CN1C(=O)C(O)=C(N=C1C(C)(C)NC(=O)C1=NN=C(C)O1)C(=O)NCC1=CC=C(F)C=C1
168293,168306,DB00213,DB06817,9,validation,COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,CN1C(=O)C(O)=C(N=C1C(C)(C)NC(=O)C1=NN=C(C)O1)C(=O)NCC1=CC=C(F)C=C1
168297,168310,DB01129,DB06817,9,validation,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1,CN1C(=O)C(O)=C(N=C1C(C)(C)NC(=O)C1=NN=C(C)O1)C(=O)NCC1=CC=C(F)C=C1
168303,168316,DB11093,DB09267,8,validation,[Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,[Sr++].[Sr++].[O-]C(=O)CN(CC([O-])=O)C1=C(C#N)C(CC([O-])=O)=C(S1)C([O-])=O
168304,168317,DB13231,DB09267,8,validation,[Ca++].CC(O)C([O-])=O.CC(O)C([O-])=O,[Sr++].[Sr++].[O-]C(=O)CN(CC([O-])=O)C1=C(C#N)C(CC([O-])=O)=C(S1)C([O-])=O
168305,168318,DB13142,DB09267,8,validation,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O[Ca]OC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CO,[Sr++].[Sr++].[O-]C(=O)CN(CC([O-])=O)C1=C(C#N)C(CC([O-])=O)=C(S1)C([O-])=O
168306,168319,DB01164,DB09267,8,validation,[Cl-].[Cl-].[Ca++],[Sr++].[Sr++].[O-]C(=O)CN(CC([O-])=O)C1=C(C#N)C(CC([O-])=O)=C(S1)C([O-])=O
168307,168320,DB00258,DB09267,8,validation,[Ca++].CC([O-])=O.CC([O-])=O,[Sr++].[Sr++].[O-]C(=O)CN(CC([O-])=O)C1=C(C#N)C(CC([O-])=O)=C(S1)C([O-])=O
168318,168331,DB00636,DB01586,12,validation,CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1,[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
168326,168339,DB01357,DB01586,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3,[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
168329,168342,DB06723,DB06777,8,validation,[OH-].[OH-].[OH-].[Al+3],[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
168336,168349,DB00794,DB06777,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
168344,168357,DB01601,DB06777,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
168347,168360,DB00254,DB06777,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
168349,168362,DB01039,DB06777,12,validation,CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1,[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
168355,168368,DB13873,DB06777,12,validation,CC(C)(OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1)C(O)=O,[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
168356,168369,DB00227,DB06777,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
168357,168370,DB00176,DB06777,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
168362,168375,DB01241,DB06777,12,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
168364,168377,DB00263,DB06777,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
168367,168380,DB01263,DB06777,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
168376,168389,DB09074,DB06777,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
168382,168395,DB00246,DB06777,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
168391,168404,DB00976,DB06777,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
168393,168406,DB01072,DB06777,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
168399,168412,DB08873,DB06777,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
168410,168423,DB00890,DB06777,12,validation,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1,[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
168418,168431,DB02703,DB06777,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
168419,168432,DB09048,DB06777,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
168425,168438,DB09291,DB00698,9,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[O-][N+](=O)C1=CC=C(O1)\C=N\N1CC(=O)NC1=O
168432,168445,DB00252,DB00481,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2
168440,168453,DB01201,DB00481,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2
168442,168455,DB00559,DB00481,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2
168446,168459,DB01118,DB00481,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2
168449,168462,DB00661,DB00481,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2
168458,168471,DB00834,DB00481,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2
168472,168485,DB01026,DB00481,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2
168473,168486,DB01211,DB00481,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2
168481,168494,DB00224,DB00481,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2
168488,168501,DB00091,DB00481,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2
168491,168504,DB08873,DB00481,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2
168492,168505,DB01232,DB00481,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2
168493,168506,DB08933,DB00481,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2
168499,168512,DB00248,DB00481,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2
168502,168515,DB08912,DB00481,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2
168505,168518,DB08881,DB00481,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2
168513,168526,DB09048,DB00481,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2
168520,168533,DB08976,DB00179,25,validation,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1
168529,168542,DB01340,DB00179,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1
168535,168548,DB01229,DB00179,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1
168536,168549,DB09477,DB00179,25,validation,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1
168540,168553,DB01197,DB00179,25,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1
168541,168554,DB00492,DB00179,25,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1
168545,168558,DB00790,DB00179,25,validation,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1
168551,168564,DB01032,DB00179,9,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1
168554,168567,DB09295,DB00179,25,validation,FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OC2OC(=O)C3=CC=CC=C23)=CC=C1,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1
168556,168569,DB01180,DB00179,25,validation,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1
168564,168577,DB00375,DB00712,0,validation,ClCC1CO1.NCCNCCNCCNCCN,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1
168570,168583,DB01174,DB00712,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1
168572,168585,DB00673,DB00712,6,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1
168573,168586,DB00418,DB00712,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1
168580,168593,DB09167,DB00712,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1
168581,168594,DB00586,DB00712,25,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1
168583,168596,DB08816,DB00712,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1
168594,168607,DB00263,DB00712,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1
168600,168613,DB00257,DB00712,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1
168604,168617,DB00224,DB00712,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1
168605,168618,DB06414,DB00712,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1
168611,168624,DB09198,DB00712,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1
168612,168625,DB00313,DB00712,5,validation,CCCC(CCC)C(O)=O,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1
168616,168629,DB09063,DB00712,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1
168636,168649,DB00542,DB00712,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1
168637,168650,DB00881,DB00712,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1
168643,168656,DB05219,DB00712,5,validation,OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1
168652,168665,DB09449,DB00712,20,validation,[Na+].OP(O)([O-])=O,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1
168653,168666,DB12364,DB00712,26,validation,COC1=CC=C(NC(=O)C2=CC=C(C=C2)C(=N)N(C)C)C(=C1)C(=O)NC1=CC=C(Cl)C=N1,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1
168664,168677,DB01201,DB00814,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
168668,168681,DB09280,DB00814,9,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
168682,168695,DB00784,DB00814,25,validation,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
168684,168697,DB08976,DB00814,25,validation,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
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168697,168710,DB00712,DB00814,25,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
168704,168717,DB00482,DB00814,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
168705,168718,DB00605,DB00814,25,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
168707,168720,DB00337,DB00814,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
168710,168723,DB01015,DB00814,5,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
168713,168726,DB00359,DB00814,5,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
168714,168727,DB00227,DB00814,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
168721,168734,DB00619,DB00814,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
168722,168735,DB00263,DB00814,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
168723,168736,DB00285,DB00814,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
168727,168740,DB00203,DB00814,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
168731,168744,DB08865,DB00814,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
168732,168745,DB00648,DB00814,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
168734,168747,DB01167,DB00814,8,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
168741,168754,DB00246,DB00814,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
168749,168762,DB00270,DB00814,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
168752,168765,DB00976,DB00814,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
168754,168767,DB01072,DB00814,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
168755,168768,DB06636,DB00814,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
168759,168772,DB00622,DB00814,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
168760,168773,DB08899,DB00814,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
168761,168774,DB05812,DB00814,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
168762,168775,DB01129,DB00814,5,validation,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
168774,168787,DB01259,DB00814,5,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
168781,168794,DB00966,DB00814,25,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
168783,168796,DB00796,DB00814,25,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
168815,168828,DB09214,DB00814,25,validation,[H][C@@](C)(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O
168827,168840,DB09280,DB00973,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,O[C@@H](CC[C@@H]1[C@H](N(C1=O)C1=CC=C(F)C=C1)C1=CC=C(O)C=C1)C1=CC=C(F)C=C1
168832,168845,DB00243,DB00973,9,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,O[C@@H](CC[C@@H]1[C@H](N(C1=O)C1=CC=C(F)C=C1)C1=CC=C(O)C=C1)C1=CC=C(F)C=C1
168836,168849,DB00353,DB00973,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,O[C@@H](CC[C@@H]1[C@H](N(C1=O)C1=CC=C(F)C=C1)C1=CC=C(O)C=C1)C1=CC=C(F)C=C1
168837,168850,DB00248,DB00973,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,O[C@@H](CC[C@@H]1[C@H](N(C1=O)C1=CC=C(F)C=C1)C1=CC=C(O)C=C1)C1=CC=C(F)C=C1
168838,168851,DB01200,DB00973,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,O[C@@H](CC[C@@H]1[C@H](N(C1=O)C1=CC=C(F)C=C1)C1=CC=C(O)C=C1)C1=CC=C(F)C=C1
168842,168855,DB00589,DB00973,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC,O[C@@H](CC[C@@H]1[C@H](N(C1=O)C1=CC=C(F)C=C1)C1=CC=C(O)C=C1)C1=CC=C(F)C=C1
168856,168869,DB01320,DB00688,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
168862,168875,DB01201,DB00688,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
168866,168879,DB09280,DB00688,9,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
168869,168882,DB01118,DB00688,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
168872,168885,DB00963,DB00688,25,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
168873,168886,DB00254,DB00688,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
168877,168890,DB00412,DB00688,5,validation,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
168880,168893,DB00328,DB00688,25,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
168883,168896,DB00661,DB00688,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
168884,168897,DB00586,DB00688,25,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
168887,168900,DB00461,DB00688,25,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
168889,168902,DB00554,DB00688,25,validation,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
168890,168903,DB08880,DB00688,9,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
168892,168905,DB00605,DB00688,25,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
168893,168906,DB00343,DB00688,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
168901,168914,DB01149,DB00688,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
168902,168915,DB00619,DB00688,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
168914,168927,DB00582,DB00688,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
168919,168932,DB00243,DB00688,9,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
168921,168934,DB01211,DB00688,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
168922,168935,DB00246,DB00688,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
168926,168939,DB00289,DB00688,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
168929,168942,DB00270,DB00688,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
168936,168949,DB00199,DB00688,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
168946,168959,DB00320,DB00688,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
168970,168983,DB00519,DB00688,25,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
168973,168986,DB00790,DB00688,25,validation,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
168978,168991,DB01656,DB00688,68,validation,FC(F)OC1=C(OCC2CC2)C=C(C=C1)C(=O)NC1=C(Cl)C=NC=C1Cl,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
168982,168995,DB01032,DB00688,9,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
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168989,169002,DB09214,DB00688,25,validation,[H][C@@](C)(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
168992,169005,DB08820,DB00688,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
168999,169012,DB01092,DB00688,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
169002,169015,DB06210,DB00688,9,validation,CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
169007,169020,DB01045,DB00749,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1
169013,169026,DB00673,DB00749,6,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1
169016,169029,DB00705,DB00749,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1
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169033,169046,DB00712,DB00749,25,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1
169044,169057,DB00476,DB00749,47,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1
169047,169060,DB01015,DB00749,5,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1
169048,169061,DB00500,DB00749,25,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1
169053,169066,DB00215,DB00749,47,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1
169056,169069,DB01149,DB00749,47,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1
169059,169072,DB01104,DB00749,47,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1
169063,169076,DB08918,DB00749,47,validation,CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1
169064,169077,DB06700,DB00749,47,validation,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1
169077,169090,DB06414,DB00749,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1
169081,169094,DB00169,DB00749,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1
169083,169096,DB09198,DB00749,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1
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169093,169106,DB00275,DB00749,25,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1
169100,169113,DB08822,DB00749,25,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1
169102,169115,DB00492,DB00749,25,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1
169106,169119,DB00790,DB00749,25,validation,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1
169112,169125,DB01101,DB00749,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1
169118,169131,DB01348,DB00749,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1
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169133,169146,DB00691,DB06802,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N
169136,169149,DB01340,DB06802,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N
169139,169152,DB00722,DB06802,25,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N
169148,169161,DB00519,DB06802,25,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N
169152,169165,DB00178,DB06802,25,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N
169153,169166,DB00542,DB06802,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N
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169171,169184,DB00328,DB00461,25,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2
169173,169186,DB00945,DB00461,25,validation,CC(=O)OC1=CC=CC=C1C(O)=O,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2
169174,169187,DB00210,DB00461,25,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2
169192,169205,DB04896,DB00461,47,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2
169193,169206,DB00285,DB00461,47,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2
169204,169217,DB00691,DB00461,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2
169219,169232,DB00519,DB00461,25,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2
169221,169234,DB00678,DB00461,25,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2
169237,169250,DB09285,DB00461,25,validation,FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OCCN2CCOCC2)=CC=C1,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2
169243,169256,DB00252,DB00812,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1
169255,169268,DB00688,DB00812,25,validation,COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1
169256,169269,DB00788,DB00812,25,validation,COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1
169258,169271,DB00749,DB00812,25,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1
169264,169277,DB00795,DB00812,25,validation,OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1
169276,169289,DB00461,DB00812,25,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1
169281,169294,DB00605,DB00812,25,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1
169288,169301,DB00359,DB00812,5,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1
169293,169306,DB01241,DB00812,5,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1
169302,169315,DB01026,DB00812,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1
169308,169321,DB05812,DB00812,5,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1
169309,169322,DB00338,DB00812,5,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1
169310,169323,DB00169,DB00812,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1
169313,169326,DB00313,DB00812,5,validation,CCCC(CCC)C(O)=O,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1
169314,169327,DB00691,DB00812,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1
169316,169329,DB00440,DB00812,5,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1
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169326,169339,DB09477,DB00812,25,validation,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1
169328,169341,DB09279,DB00812,25,validation,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1
169332,169345,DB00519,DB00812,25,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1
169333,169346,DB01029,DB00812,5,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1
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169348,169361,DB01349,DB00812,25,validation,CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1,CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1
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169597,169610,DB00586,DB00337,25,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC
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169654,169667,DB00275,DB00337,25,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC
169657,169670,DB00876,DB00337,25,validation,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC
169662,169675,DB01197,DB00337,25,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC
169665,169678,DB01029,DB00337,25,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC
169673,169686,DB09073,DB00337,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC
169676,169689,DB01348,DB00337,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC
169677,169690,DB01349,DB00337,25,validation,CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC
169681,169694,DB09285,DB00337,25,validation,FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OCCN2CCOCC2)=CC=C1,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC
169684,169697,DB09048,DB00337,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC
169688,169701,DB09330,DB00337,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC
169690,169703,DB00375,DB00482,0,validation,ClCC1CO1.NCCNCCNCCNCCN,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F
169701,169714,DB00673,DB00482,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F
169715,169728,DB06802,DB00482,25,validation,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F
169717,169730,DB00328,DB00482,25,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F
169718,169731,DB00179,DB00482,25,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F
169729,169742,DB00343,DB00482,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F
169732,169745,DB00472,DB00482,47,validation,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F
169734,169747,DB00359,DB00482,5,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F
169737,169750,DB00215,DB00482,47,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F
169740,169753,DB01149,DB00482,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F
169745,169758,DB00619,DB00482,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F
169756,169769,DB00220,DB00482,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F
169776,169789,DB09065,DB00482,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F
169778,169791,DB09054,DB00482,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F
169784,169797,DB00622,DB00482,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F
169789,169802,DB08933,DB00482,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F
169794,169807,DB09238,DB00482,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F
169796,169809,DB00313,DB00482,5,validation,CCCC(CCC)C(O)=O,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F
169808,169821,DB00722,DB00482,25,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F
169842,169855,DB08820,DB00482,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F
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169946,169959,DB01180,DB00465,25,validation,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1
169958,169971,DB00312,DB00744,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1
169961,169974,DB00673,DB00744,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1
169975,169988,DB01097,DB00744,5,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1
169990,170003,DB08880,DB00744,8,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1
169995,170008,DB00735,DB00744,25,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1
169998,170011,DB00500,DB00744,25,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1
170015,170028,DB00203,DB00744,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1
170022,170035,DB01167,DB00744,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1
170033,170046,DB06595,DB00744,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1
170045,170058,DB00268,DB00744,5,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1
170049,170062,DB08899,DB00744,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1
170051,170064,DB08873,DB00744,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1
170054,170067,DB04868,DB00744,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1
170058,170071,DB09238,DB00744,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1
170061,170074,DB00207,DB00744,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1
170064,170077,DB09118,DB00744,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1
170066,170079,DB08912,DB00744,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1
170069,170082,DB09292,DB00744,25,validation,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1
170072,170085,DB00796,DB00744,25,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1
170076,170089,DB00876,DB00744,25,validation,CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1
170085,170098,DB00678,DB00744,5,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1
170092,170105,DB00544,DB00744,5,validation,FC1=CNC(=O)NC1=O,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1
170094,170107,DB09073,DB00744,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1
170095,170108,DB00322,DB00744,5,validation,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1
170096,170109,DB01032,DB00744,9,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1
170097,170110,DB00379,DB00744,5,validation,CC(N)COC1=C(C)C=CC=C1C,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1
170098,170111,DB05219,DB00744,5,validation,OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1
170104,170117,DB01349,DB00744,25,validation,CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1
170109,170122,DB08820,DB00744,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1
170114,170127,DB12364,DB00744,26,validation,COC1=CC=C(NC(=O)C2=CC=C(C=C2)C(=N)N(C)C)C(=C1)C(=O)NC1=CC=C(Cl)C=N1,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1
170118,170131,DB00375,DB08827,0,validation,ClCC1CO1.NCCNCCNCCNCCN,FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)C2=C(C=CC=C2)C2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2C2=CC=CC=C12
170128,170141,DB01201,DB08827,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)C2=C(C=CC=C2)C2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2C2=CC=CC=C12
170133,170146,DB00705,DB08827,9,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)C2=C(C=CC=C2)C2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2C2=CC=CC=C12
170144,170157,DB00263,DB08827,9,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)C2=C(C=CC=C2)C2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2C2=CC=CC=C12
170146,170159,DB00834,DB08827,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)C2=C(C=CC=C2)C2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2C2=CC=CC=C12
170153,170166,DB00648,DB08827,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)C2=C(C=CC=C2)C2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2C2=CC=CC=C12
170156,170169,DB09074,DB08827,9,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)C2=C(C=CC=C2)C2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2C2=CC=CC=C12
170157,170170,DB12332,DB08827,9,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)C2=C(C=CC=C2)C2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2C2=CC=CC=C12
170158,170171,DB00257,DB08827,9,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)C2=C(C=CC=C2)C2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2C2=CC=CC=C12
170167,170180,DB00270,DB08827,9,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)C2=C(C=CC=C2)C2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2C2=CC=CC=C12
170171,170184,DB09054,DB08827,9,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)C2=C(C=CC=C2)C2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2C2=CC=CC=C12
170175,170188,DB00199,DB08827,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)C2=C(C=CC=C2)C2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2C2=CC=CC=C12
170177,170190,DB00283,DB08827,9,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)C2=C(C=CC=C2)C2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2C2=CC=CC=C12
170185,170198,DB09118,DB08827,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)C2=C(C=CC=C2)C2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2C2=CC=CC=C12
170200,170213,DB00247,DB08827,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)C2=C(C=CC=C2)C2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2C2=CC=CC=C12
170202,170215,DB02703,DB08827,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)C2=C(C=CC=C2)C2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2C2=CC=CC=C12
170214,170227,DB00328,DB00573,25,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1
170215,170228,DB00179,DB00573,25,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1
170220,170233,DB00461,DB00573,25,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1
170224,170237,DB00500,DB00573,25,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1
170228,170241,DB01340,DB00573,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1
170230,170243,DB00275,DB00573,25,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1
170240,170253,DB00519,DB00573,25,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1
170242,170255,DB00678,DB00573,25,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1
170244,170257,DB00178,DB00573,25,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1
170252,170265,DB01180,DB00573,25,validation,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1
170266,170279,DB09280,DB00554,9,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O
170267,170280,DB00705,DB00554,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O
170274,170287,DB01097,DB00554,5,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O
170277,170290,DB00469,DB00554,25,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O
170280,170293,DB00210,DB00554,25,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O
170284,170297,DB00461,DB00554,25,validation,COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O
170289,170302,DB00337,DB00554,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O
170295,170308,DB00176,DB00554,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O
170299,170312,DB01095,DB00554,5,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O
170300,170313,DB00263,DB00554,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O
170307,170320,DB00257,DB00554,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O
170308,170321,DB01026,DB00554,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O
170310,170323,DB06595,DB00554,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O
170313,170326,DB00622,DB00554,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O
170319,170332,DB09238,DB00554,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O
170320,170333,DB09198,DB00554,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O
170324,170337,DB08912,DB00554,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O
170334,170347,DB00584,DB00554,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O
170343,170356,DB01029,DB00554,5,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O
170347,170360,DB00542,DB00554,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O
170349,170362,DB08881,DB00554,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O
170356,170369,DB00549,DB00554,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O
170357,170370,DB01685,DB00554,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O
170359,170372,DB01349,DB00554,25,validation,CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O
170363,170376,DB09285,DB00554,25,validation,FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OCCN2CCOCC2)=CC=C1,CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O
170369,170382,DB00252,DB01241,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1
170373,170386,DB00794,DB01241,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1
170376,170389,DB00238,DB01241,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1
170381,170394,DB00705,DB01241,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1
170382,170395,DB01118,DB01241,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1
170384,170397,DB01254,DB01241,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1
170385,170398,DB00176,DB01241,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1
170386,170399,DB01149,DB01241,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1
170395,170408,DB01167,DB01241,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1
170396,170409,DB09074,DB01241,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1
170397,170410,DB12332,DB01241,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1
170398,170411,DB00257,DB01241,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1
170402,170415,DB00246,DB01241,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1
170404,170417,DB05521,DB01241,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1
170414,170427,DB00091,DB01241,20,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1
170415,170428,DB00283,DB01241,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1
170436,170449,DB00589,DB01241,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1
170439,170452,DB08820,DB01241,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1
170440,170453,DB02703,DB01241,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1
170441,170454,DB09048,DB01241,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1
170443,170456,DB09330,DB01241,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1
170451,170464,DB00691,DB00963,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1
170452,170465,DB09292,DB00963,25,validation,[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1
170453,170466,DB00966,DB00963,25,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1
170460,170473,DB09477,DB00963,25,validation,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1
170465,170478,DB00492,DB00963,25,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1
170473,170486,DB01032,DB00963,9,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1
170475,170488,DB01349,DB00963,25,validation,CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1
170477,170490,DB09214,DB00963,25,validation,[H][C@@](C)(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1
170486,170499,DB00564,DB00469,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O
170487,170500,DB00794,DB00469,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O
170489,170502,DB01201,DB00469,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O
170496,170509,DB00374,DB00469,25,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O
170498,170511,DB01097,DB00469,5,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O
170499,170512,DB09167,DB00469,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O
170500,170513,DB06802,DB00469,25,validation,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O
170504,170517,DB00586,DB00469,25,validation,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O
170510,170523,DB00337,DB00469,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O
170523,170536,DB00196,DB00469,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O
170525,170538,DB12332,DB00469,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O
170531,170544,DB06414,DB00469,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O
170553,170566,DB09279,DB00469,25,validation,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O
170563,170576,DB00881,DB00469,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O
170581,170594,DB01320,DB00735,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12
170583,170596,DB00573,DB00735,25,validation,CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12
170584,170597,DB00963,DB00735,25,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12
170585,170598,DB00374,DB00735,25,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12
170586,170599,DB08976,DB00735,25,validation,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12
170594,170607,DB00465,DB00735,25,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12
170597,170610,DB00482,DB00735,25,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12
170598,170611,DB00605,DB00735,25,validation,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12
170612,170625,DB09477,DB00735,25,validation,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12
170621,170634,DB00178,DB00735,25,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12
170622,170635,DB00542,DB00735,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12
170630,170643,DB09285,DB00735,25,validation,FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OCCN2CCOCC2)=CC=C1,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12
170632,170645,DB12364,DB00735,26,validation,COC1=CC=C(NC(=O)C2=CC=C(C=C2)C(=N)N(C)C)C(=C1)C(=O)NC1=CC=C(Cl)C=N1,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12
170635,170648,DB00963,DB00500,25,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1
170637,170650,DB08976,DB00500,25,validation,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1
170648,170661,DB00337,DB00500,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1
170651,170664,DB00966,DB00500,25,validation,CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1
170655,170668,DB00722,DB00500,25,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1
170656,170669,DB00584,DB00500,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1
170665,170678,DB01029,DB00500,25,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1
170666,170679,DB00678,DB00500,25,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1
170667,170680,DB00790,DB00500,25,validation,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1
170668,170681,DB00178,DB00500,25,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1
170675,170688,DB09214,DB00500,25,validation,[H][C@@](C)(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1
170676,170689,DB01180,DB00500,25,validation,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1
170680,170693,DB00375,DB00210,0,validation,ClCC1CO1.NCCNCCNCCNCCN,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2
170684,170697,DB08976,DB00210,25,validation,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2
170685,170698,DB06802,DB00210,25,validation,NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2
170691,170704,DB09093,DB00210,25,validation,[H][C@]12C[C@@]3([H])[C@]([H])(N(C)C)C(O)=C(C(O)=N)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C(O)C=CC(Cl)=C1[C@@]2(C)O,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2
170699,170712,DB00722,DB00210,25,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2
170707,170720,DB00492,DB00210,25,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2
170711,170724,DB00790,DB00210,25,validation,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2
170720,170733,DB01180,DB00210,25,validation,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2
170721,170734,DB09285,DB00210,25,validation,FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OCCN2CCOCC2)=CC=C1,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2
170722,170735,DB00162,DB00210,25,validation,C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2
170723,170736,DB09449,DB00210,20,validation,[Na+].OP(O)([O-])=O,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2
170725,170738,DB00375,DB00636,0,validation,ClCC1CO1.NCCNCCNCCNCCN,CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1
170729,170742,DB01320,DB00636,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1
170732,170745,DB01174,DB00636,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1
170734,170747,DB00238,DB00636,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1
170739,170752,DB01601,DB00636,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1
170741,170754,DB01118,DB00636,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1
170744,170757,DB00661,DB00636,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1
170751,170764,DB00263,DB00636,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1
170762,170775,DB01167,DB00636,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1
170763,170776,DB09074,DB00636,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1
170771,170784,DB05521,DB00636,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1
170781,170794,DB06636,DB00636,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1
170801,170814,DB09048,DB00636,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1
170813,170826,DB00963,DB00821,25,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1
170819,170832,DB00469,DB00821,25,validation,CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1
170825,170838,DB00712,DB00821,25,validation,CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1
170831,170844,DB00337,DB00821,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1
170832,170845,DB00735,DB00821,25,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1
170839,170852,DB00796,DB00821,25,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1
170840,170853,DB00275,DB00821,25,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1
170842,170855,DB00584,DB00821,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1
170858,170871,DB01348,DB00821,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1
170860,170873,DB09295,DB00821,25,validation,FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OC2OC(=O)C3=CC=CC=C23)=CC=C1,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1
170862,170875,DB01180,DB00821,25,validation,[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1
170874,170887,DB00179,DB00605,25,validation,C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O
170878,170891,DB00465,DB00605,25,validation,OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O
170881,170894,DB00482,DB00605,25,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O
170883,170896,DB00500,DB00605,25,validation,CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O
170884,170897,DB00531,DB00605,17,validation,ClCCN(CCCl)P1(=O)NCCCO1,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O
170888,170901,DB01340,DB00605,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O
170892,170905,DB00584,DB00605,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O
170901,170914,DB00519,DB00605,25,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O
170904,170917,DB00790,DB00605,25,validation,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O
170906,170919,DB00542,DB00605,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O
170908,170921,DB01248,DB00605,25,validation,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O
170909,170922,DB06772,DB00605,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O
170912,170925,DB01093,DB00605,5,validation,CS(C)=O,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O
170913,170926,DB01349,DB00605,25,validation,CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O
170919,170932,DB01078,DB00605,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O
170924,170937,DB00375,DB08976,0,validation,ClCC1CO1.NCCNCCNCCNCCN,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1
170926,170939,DB01136,DB08976,25,validation,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1
170933,170946,DB00335,DB08976,25,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1
170934,170947,DB09204,DB08976,25,validation,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1
170940,170953,DB01580,DB08976,25,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1
170950,170963,DB01359,DB08976,25,validation,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1
170958,170971,DB00275,DB08976,25,validation,CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1
170963,170976,DB00177,DB08976,25,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1
170974,170987,DB00881,DB08976,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1
170976,170989,DB01348,DB08976,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1
170978,170991,DB09295,DB08976,25,validation,FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OC2OC(=O)C3=CC=CC=C23)=CC=C1,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1
170983,170996,DB12364,DB08976,26,validation,COC1=CC=C(NC(=O)C2=CC=C(C=C2)C(=N)N(C)C)C(=C1)C(=O)NC1=CC=C(Cl)C=N1,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1
170984,170997,DB00375,DB00784,0,validation,ClCC1CO1.NCCNCCNCCNCCN,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
170995,171008,DB00705,DB00784,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
171000,171013,DB00749,DB00784,25,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
171001,171014,DB00744,DB00784,25,validation,CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
171002,171015,DB00963,DB00784,25,validation,NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
171004,171017,DB08976,DB00784,25,validation,OC[C@@H](O)COC(=O)C1=C(NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C=CC=C1,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
171005,171018,DB00412,DB00784,5,validation,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
171013,171026,DB00210,DB00784,25,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
171019,171032,DB00208,DB00784,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
171022,171035,DB00482,DB00784,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
171029,171042,DB00468,DB00784,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
171031,171044,DB00227,DB00784,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
171032,171045,DB00176,DB00784,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
171039,171052,DB00834,DB00784,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
171047,171060,DB06595,DB00784,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
171048,171061,DB00224,DB00784,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
171058,171071,DB00313,DB00784,5,validation,CCCC(CCC)C(O)=O,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
171059,171072,DB01259,DB00784,5,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
171067,171080,DB01340,DB00784,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
171070,171083,DB00722,DB00784,25,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
171081,171094,DB00678,DB00784,5,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
171088,171101,DB00544,DB00784,5,validation,FC1=CNC(=O)NC1=O,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
171090,171103,DB00322,DB00784,5,validation,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
171092,171105,DB05219,DB00784,5,validation,OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
171093,171106,DB00549,DB00784,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
171095,171108,DB01348,DB00784,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
171100,171113,DB09285,DB00784,25,validation,FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OCCN2CCOCC2)=CC=C1,CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1
171110,171123,DB00564,DB00603,12,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
171113,171126,DB00312,DB00603,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
171114,171127,DB00238,DB00603,8,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
171122,171135,DB00474,DB00603,12,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
171131,171144,DB00254,DB00603,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
171133,171146,DB00210,DB00603,12,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
171135,171148,DB06206,DB00603,8,validation,O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3O[C@H](CSCCC(O)=O)[C@@H](O[C@H]4O[C@H](CSCCC(O)=O)[C@@H](O[C@H]5O[C@H](CSCCC(O)=O)[C@@H](O[C@H]6O[C@H](CSCCC(O)=O)[C@@H](O[C@H]7O[C@H](CSCCC(O)=O)[C@@H](O[C@H]8O[C@H](CSCCC(O)=O)[C@@H](O[C@H]9O[C@H](CSCCC(O)=O)[C@@H](O[C@H]1O[C@@H]2CSCCC(O)=O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
171138,171151,DB00343,DB00603,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
171142,171155,DB00619,DB00603,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
171144,171157,DB00285,DB00603,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
171153,171166,DB01167,DB00603,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
171155,171168,DB12332,DB00603,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
171156,171169,DB00257,DB00603,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
171162,171175,DB05521,DB00603,8,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
171174,171187,DB00199,DB00603,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
171175,171188,DB00091,DB00603,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
171192,171205,DB08912,DB00603,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
171193,171206,DB09063,DB00603,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
171196,171209,DB01229,DB00603,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
171208,171221,DB01078,DB00603,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
171211,171224,DB00776,DB00603,8,validation,NC(=O)N1C2=CC=CC=C2CC(=O)C2=CC=CC=C12,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
171220,171233,DB00302,DB00603,81,validation,NC[C@H]1CC[C@@H](CC1)C(O)=O,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
171223,171236,DB00252,DB09389,12,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C
171226,171239,DB01320,DB09389,12,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C
171241,171254,DB00400,DB09389,8,validation,COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC,CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C
171249,171262,DB01254,DB09389,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C
171268,171281,DB00648,DB09389,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C
171275,171288,DB01026,DB09389,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C
171277,171290,DB00246,DB09389,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C
171293,171306,DB00283,DB09389,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C
171303,171316,DB00320,DB09389,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C
171305,171318,DB00555,DB09389,8,validation,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1,CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C
171310,171323,DB00755,DB09389,12,validation,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O,CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C
171319,171332,DB00776,DB09389,8,validation,NC(=O)N1C2=CC=CC=C2CC(=O)C2=CC=CC=C12,CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C
171321,171334,DB09343,DB09389,12,validation,ClC1=C(CN2CCCC2=N)NC(=O)NC1=O,CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C
171331,171344,DB01045,DB00153,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
171335,171348,DB01174,DB00153,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
171338,171351,DB01201,DB00153,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
171345,171358,DB00254,DB00153,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
171353,171366,DB01083,DB00153,8,validation,CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
171354,171367,DB01149,DB00153,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
171355,171368,DB00619,DB00153,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
171359,171372,DB01263,DB00153,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
171366,171379,DB00582,DB00153,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
171371,171384,DB00243,DB00153,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
171372,171385,DB01026,DB00153,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
171373,171386,DB01211,DB00153,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
171374,171387,DB00246,DB00153,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
171379,171392,DB00188,DB00153,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
171381,171394,DB00224,DB00153,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
171385,171398,DB01072,DB00153,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
171390,171403,DB08899,DB00153,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
171396,171409,DB09118,DB00153,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
171399,171412,DB00999,DB00153,58,validation,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
171400,171413,DB09063,DB00153,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
171407,171420,DB00436,DB00153,58,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
171414,171427,DB13231,DB00153,25,validation,[Ca++].CC(O)C([O-])=O.CC(O)C([O-])=O,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
171419,171432,DB00326,DB00153,25,validation,[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
171423,171436,DB08820,DB00153,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
171435,171448,DB01320,DB00294,12,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
171444,171457,DB01351,DB00294,12,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
171446,171459,DB01220,DB00294,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
171449,171462,DB09280,DB00294,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
171455,171468,DB01118,DB00294,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
171457,171470,DB00254,DB00294,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
171464,171477,DB00343,DB00294,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
171465,171478,DB00227,DB00294,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
171471,171484,DB00834,DB00294,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
171473,171486,DB00203,DB00294,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
171480,171493,DB09074,DB00294,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
171481,171494,DB12332,DB00294,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
171482,171495,DB00257,DB00294,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
171493,171506,DB00270,DB00294,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
171498,171511,DB01072,DB00294,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
171504,171517,DB00349,DB00294,8,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
171519,171532,DB00755,DB00294,12,validation,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
171521,171534,DB09073,DB00294,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
171523,171536,DB00307,DB00294,8,validation,CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
171527,171540,DB06717,DB00294,8,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
171529,171542,DB00459,DB00294,12,validation,COC1=C(C)C(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C(O)=O)C(C)=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
171537,171550,DB00302,DB00294,81,validation,NC[C@H]1CC[C@@H](CC1)C(O)=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
171541,171554,DB01154,DB00823,12,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](OC(C)=O)C=C3CC[C@@]21[H]
171545,171558,DB00794,DB00823,12,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](OC(C)=O)C=C3CC[C@@]21[H]
171546,171559,DB01174,DB00823,12,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](OC(C)=O)C=C3CC[C@@]21[H]
171554,171567,DB01220,DB00823,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](OC(C)=O)C=C3CC[C@@]21[H]
171558,171571,DB00400,DB00823,8,validation,COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](OC(C)=O)C=C3CC[C@@]21[H]
171560,171573,DB00599,DB00823,12,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](OC(C)=O)C=C3CC[C@@]21[H]
171575,171588,DB00349,DB00823,8,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](OC(C)=O)C=C3CC[C@@]21[H]
171589,171602,DB09343,DB00823,12,validation,ClC1=C(CN2CCCC2=N)NC(=O)NC1=O,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](OC(C)=O)C=C3CC[C@@]21[H]
171595,171608,DB00252,DB00279,8,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(O)=O
171596,171609,DB01045,DB00279,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(O)=O
171606,171619,DB00715,DB00279,12,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(O)=O
171617,171630,DB04575,DB00279,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC1CCCC1)C=C3,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(O)=O
171620,171633,DB00890,DB00279,12,validation,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(O)=O
171626,171639,DB00258,DB00279,12,validation,[Ca++].CC([O-])=O.CC([O-])=O,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(O)=O
171629,171642,DB11348,DB00279,12,validation,[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(O)=O
171631,171644,DB06210,DB00279,9,validation,CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(O)=O
171645,171658,DB01201,DB00255,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
171647,171660,DB00849,DB00255,12,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
171648,171661,DB01351,DB00255,12,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
171651,171664,DB00559,DB00255,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
171658,171671,DB00278,DB00255,8,validation,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
171659,171672,DB01024,DB00255,8,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
171662,171675,DB06605,DB00255,8,validation,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
171663,171676,DB00210,DB00255,12,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
171664,171677,DB12598,DB00255,8,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
171671,171684,DB04898,DB00255,8,validation,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
171680,171693,DB06335,DB00255,8,validation,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
171682,171695,DB01319,DB00255,8,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
171692,171705,DB00349,DB00255,8,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
171693,171706,DB00273,DB00255,8,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
171696,171709,DB08873,DB00255,8,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
171703,171716,DB00323,DB00255,5,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
171705,171718,DB00677,DB00255,8,validation,CC(C)OP(F)(=O)OC(C)C,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
171713,171726,DB08912,DB00255,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
171714,171727,DB01186,DB00255,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
171721,171734,DB09477,DB00255,8,validation,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
171727,171740,DB00542,DB00255,8,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
171737,171750,DB11586,DB00255,8,validation,[H][C@@](N=C(O)OC(C)(C)C)(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=NC=C(OC)C2=C1C=C(Cl)C=C2)C(C)(C)C,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
171738,171751,DB00212,DB00255,8,validation,[H][C@@](CC1=CC=CC=C1)(CS(=O)(=O)C(C)(C)C)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CC1CCCCC1)[C@@]([H])(O)[C@@]([H])(O)C1CC1,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
171740,171753,DB00589,DB00255,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
171746,171759,DB01078,DB00255,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
171748,171761,DB01092,DB00255,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
171752,171765,DB00523,DB00255,12,validation,C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(O)=O,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
171758,171771,DB01154,DB00304,12,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
171760,171773,DB01320,DB00304,12,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
171763,171776,DB01174,DB00304,12,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
171772,171785,DB00559,DB00304,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
171781,171794,DB06206,DB00304,8,validation,O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3O[C@H](CSCCC(O)=O)[C@@H](O[C@H]4O[C@H](CSCCC(O)=O)[C@@H](O[C@H]5O[C@H](CSCCC(O)=O)[C@@H](O[C@H]6O[C@H](CSCCC(O)=O)[C@@H](O[C@H]7O[C@H](CSCCC(O)=O)[C@@H](O[C@H]8O[C@H](CSCCC(O)=O)[C@@H](O[C@H]9O[C@H](CSCCC(O)=O)[C@@H](O[C@H]1O[C@@H]2CSCCC(O)=O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
171792,171805,DB00349,DB00304,8,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
171794,171807,DB09119,DB00304,8,validation,CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
171797,171810,DB08883,DB00304,8,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
171798,171811,DB00555,DB00304,8,validation,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
171799,171812,DB00949,DB00304,8,validation,NC(=O)OCC(COC(N)=O)C1=CC=CC=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
171804,171817,DB00776,DB00304,8,validation,NC(=O)N1C2=CC=CC=C2CC(=O)C2=CC=CC=C12,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
171806,171819,DB09343,DB00304,12,validation,ClC1=C(CN2CCCC2=N)NC(=O)NC1=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
171808,171821,DB00523,DB00304,12,validation,C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(O)=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
171812,171825,DB00375,DB00977,8,validation,ClCC1CO1.NCCNCCNCCNCCN,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171814,171827,DB00252,DB00977,12,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171818,171831,DB00564,DB00977,12,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171825,171838,DB00673,DB00977,8,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171828,171841,DB00418,DB00977,12,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171829,171842,DB01220,DB00977,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171832,171845,DB09280,DB00977,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171833,171846,DB00400,DB00977,6,validation,COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171839,171852,DB00278,DB00977,8,validation,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171841,171854,DB00749,DB00977,81,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171843,171856,DB00254,DB00977,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171846,171859,DB00210,DB00977,12,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171847,171860,DB00661,DB00977,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171851,171864,DB01628,DB00977,81,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171855,171868,DB04898,DB00977,8,validation,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171859,171872,DB00227,DB00977,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171860,171873,DB00176,DB00977,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171869,171882,DB06203,DB00977,8,validation,CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171879,171892,DB00648,DB00977,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171884,171897,DB00257,DB00977,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171885,171898,DB00243,DB00977,9,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171893,171906,DB00188,DB00977,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171897,171910,DB00976,DB00977,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171899,171912,DB01072,DB00977,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171906,171919,DB00273,DB00977,8,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171909,171922,DB06413,DB00977,8,validation,NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171927,171940,DB00584,DB00977,8,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171932,171945,DB00790,DB00977,8,validation,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171943,171956,DB11586,DB00977,8,validation,[H][C@@](N=C(O)OC(C)(C)C)(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=NC=C(OC)C2=C1C=C(Cl)C=C2)C(C)(C)C,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171946,171959,DB06201,DB00977,8,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171947,171960,DB00307,DB00977,8,validation,CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171949,171962,DB02703,DB00977,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171951,171964,DB06717,DB00977,8,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171954,171967,DB00982,DB00977,12,validation,C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C(O)=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171958,171971,DB09101,DB00977,8,validation,[H][C@@](CO)(C(C)C)N1C=C(C(O)=O)C(=O)C2=C1C=C(OC)C(CC1=C(F)C(Cl)=CC=C1)=C2,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
171960,171973,DB00375,DB09123,8,validation,ClCC1CO1.NCCNCCNCCNCCN,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H]
171965,171978,DB01154,DB09123,12,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H]
171968,171981,DB01320,DB09123,12,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H]
171970,171983,DB00564,DB09123,12,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H]
171975,171988,DB01174,DB09123,8,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H]
171976,171989,DB00312,DB09123,12,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H]
171977,171990,DB00312,DB09123,8,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H]
171978,171991,DB00238,DB09123,8,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H]
171980,171993,DB01201,DB09123,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H]
171982,171995,DB00849,DB09123,12,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H]
171988,172001,DB09280,DB09123,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H]
171993,172006,DB00705,DB09123,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H]
171997,172010,DB01254,DB09123,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H]
172001,172014,DB00932,DB09123,9,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H]
172015,172028,DB08865,DB09123,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H]
172018,172031,DB01167,DB09123,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H]
172047,172060,DB08873,DB09123,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H]
172050,172063,DB04868,DB09123,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H]
172054,172067,DB00555,DB09123,8,validation,NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H]
172057,172070,DB08912,DB09123,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H]
172080,172093,DB00523,DB09123,12,validation,C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(O)=O,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H]
172081,172094,DB08867,DB09123,12,validation,CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H]
172085,172098,DB00302,DB09123,81,validation,NC[C@H]1CC[C@@H](CC1)C(O)=O,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H]
172088,172101,DB00252,DB00957,12,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CC\C(C=C3CC[C@@]21[H])=N/O
172094,172107,DB01174,DB00957,12,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CC\C(C=C3CC[C@@]21[H])=N/O
172098,172111,DB00673,DB00957,8,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CC\C(C=C3CC[C@@]21[H])=N/O
172101,172114,DB00418,DB00957,12,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CC\C(C=C3CC[C@@]21[H])=N/O
172105,172118,DB09280,DB00957,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CC\C(C=C3CC[C@@]21[H])=N/O
172111,172124,DB00210,DB00957,12,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CC\C(C=C3CC[C@@]21[H])=N/O
172115,172128,DB00220,DB00957,8,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CC\C(C=C3CC[C@@]21[H])=N/O
172118,172131,DB00625,DB00957,11,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CC\C(C=C3CC[C@@]21[H])=N/O
172123,172136,DB00349,DB00957,8,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CC\C(C=C3CC[C@@]21[H])=N/O
172151,172164,DB00238,DB00910,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,[H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C
172156,172169,DB01601,DB00910,9,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,[H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C
172157,172170,DB00705,DB00910,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,[H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C
172163,172176,DB00343,DB00910,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,[H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C
172166,172179,DB00176,DB00910,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,[H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C
172169,172182,DB00619,DB00910,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,[H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C
172176,172189,DB01319,DB00910,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,[H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C
172180,172193,DB00582,DB00910,9,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C
172183,172196,DB12332,DB00910,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,[H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C
172187,172200,DB01211,DB00910,9,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,[H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C
172197,172210,DB00976,DB00910,9,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,[H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C
172207,172220,DB08933,DB00910,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,[H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C
172214,172227,DB09063,DB00910,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,[H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C
172217,172230,DB00774,DB00910,58,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,[H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C
172220,172233,DB00232,DB00910,58,validation,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,[H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C
172227,172240,DB11093,DB00910,25,validation,[Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,[H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C
172236,172249,DB08820,DB00910,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,[H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C
172237,172250,DB02703,DB00910,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,[H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C
172251,172264,DB00312,DB00367,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
172256,172269,DB01351,DB00367,12,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
172263,172276,DB01355,DB00367,12,validation,CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
172269,172282,DB00254,DB00367,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
172285,172298,DB00203,DB00367,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
172290,172303,DB00582,DB00367,9,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
172302,172315,DB00289,DB00367,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
172304,172317,DB00188,DB00367,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
172310,172323,DB01072,DB00367,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
172318,172331,DB09119,DB00367,8,validation,CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
172321,172334,DB01232,DB00367,8,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
172322,172335,DB08933,DB00367,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
172327,172340,DB00949,DB00367,8,validation,NC(=O)OCC(COC(N)=O)C1=CC=CC=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
172331,172344,DB00755,DB00367,12,validation,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
172337,172350,DB02703,DB00367,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
172340,172353,DB00776,DB00367,8,validation,NC(=O)N1C2=CC=CC=C2CC(=O)C2=CC=CC=C12,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
172348,172361,DB06480,DB00367,8,validation,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
172353,172366,DB00808,DB00146,58,validation,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
172357,172370,DB00774,DB00146,58,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
172360,172373,DB00232,DB00146,58,validation,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
172364,172377,DB11093,DB00146,25,validation,[Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
172367,172380,DB01164,DB00146,25,validation,[Cl-].[Cl-].[Ca++],C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
172368,172381,DB00258,DB00146,25,validation,[Ca++].CC([O-])=O.CC([O-])=O,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
172373,172386,DB00910,DB00146,25,validation,[H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
172383,172396,DB01325,DB02300,58,validation,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O,O[C@H](\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)C1CC1
172385,172398,DB00232,DB02300,58,validation,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,O[C@H](\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)C1CC1
172398,172411,DB00146,DB02300,25,validation,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,O[C@H](\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)C1CC1
172407,172420,DB01078,DB02300,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,O[C@H](\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)C1CC1
172410,172423,DB00375,DB01583,8,validation,ClCC1CO1.NCCNCCNCCNCCN,[Na+].[Na+].N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C([O-])=O.N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C([O-])=O
172413,172426,DB01320,DB01583,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,[Na+].[Na+].N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C([O-])=O.N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C([O-])=O
172415,172428,DB08880,DB01583,9,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,[Na+].[Na+].N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C([O-])=O.N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C([O-])=O
172422,172435,DB00715,DB01583,12,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,[Na+].[Na+].N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C([O-])=O.N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C([O-])=O
172423,172436,DB01149,DB01583,12,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,[Na+].[Na+].N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C([O-])=O.N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C([O-])=O
172429,172442,DB00285,DB01583,12,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,[Na+].[Na+].N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C([O-])=O.N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C([O-])=O
172436,172449,DB00890,DB01583,12,validation,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1,[Na+].[Na+].N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C([O-])=O.N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C([O-])=O
172439,172452,DB13231,DB01583,12,validation,[Ca++].CC(O)C([O-])=O.CC(O)C([O-])=O,[Na+].[Na+].N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C([O-])=O.N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C([O-])=O
172447,172460,DB06210,DB01583,9,validation,CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1,[Na+].[Na+].N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C([O-])=O.N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C([O-])=O
172449,172462,DB00375,DB06410,8,validation,ClCC1CO1.NCCNCCNCCNCCN,[H]\C(\C(\[H])=C1/CCC[C@@]2(C)[C@@]1([H])CC[C@]2([H])[C@]([H])(C)C(\[H])=C(/[H])[C@]([H])(C)C(C)C)=C1/C[C@@]([H])(O)C[C@]([H])(O)C1=C
172454,172467,DB01021,DB06410,58,validation,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl,[H]\C(\C(\[H])=C1/CCC[C@@]2(C)[C@@]1([H])CC[C@]2([H])[C@]([H])(C)C(\[H])=C(/[H])[C@]([H])(C)C(C)C)=C1/C[C@@]([H])(O)C[C@]([H])(O)C1=C
172464,172477,DB13231,DB06410,25,validation,[Ca++].CC(O)C([O-])=O.CC(O)C([O-])=O,[H]\C(\C(\[H])=C1/CCC[C@@]2(C)[C@@]1([H])CC[C@]2([H])[C@]([H])(C)C(\[H])=C(/[H])[C@]([H])(C)C(C)C)=C1/C[C@@]([H])(O)C[C@]([H])(O)C1=C
172469,172482,DB11126,DB06410,25,validation,[Ca++].[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O.[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O,[H]\C(\C(\[H])=C1/CCC[C@@]2(C)[C@@]1([H])CC[C@]2([H])[C@]([H])(C)C(\[H])=C(/[H])[C@]([H])(C)C(C)C)=C1/C[C@@]([H])(O)C[C@]([H])(O)C1=C
172485,172498,DB01351,DB06730,12,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@]2(O)C#C
172488,172501,DB00559,DB06730,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@]2(O)C#C
172494,172507,DB01601,DB06730,8,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@]2(O)C#C
172495,172508,DB01024,DB06730,8,validation,COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@]2(O)C#C
172499,172512,DB00834,DB06730,12,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@]2(O)C#C
172503,172516,DB00625,DB06730,8,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@]2(O)C#C
172504,172517,DB01264,DB06730,8,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@]2(O)C#C
172526,172539,DB06480,DB06730,8,validation,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1,CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@]2(O)C#C
172529,172542,DB01406,DB01070,58,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC3=C(C[C@]12C)C=NO3,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CC[C@@H]1C
172531,172544,DB00808,DB01070,58,validation,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CC[C@@H]1C
172533,172546,DB01021,DB01070,58,validation,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CC[C@@H]1C
172535,172548,DB00774,DB01070,58,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CC[C@@H]1C
172538,172551,DB00232,DB01070,58,validation,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CC[C@@H]1C
172544,172557,DB13142,DB01070,25,validation,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O[Ca]OC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CO,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CC[C@@H]1C
172560,172573,DB00564,DB01357,12,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3
172561,172574,DB00607,DB01357,6,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=CC=CC=C12)C(O)=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3
172563,172576,DB01174,DB01357,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3
172570,172583,DB00418,DB01357,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3
172571,172584,DB01220,DB01357,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3
172572,172585,DB00559,DB01357,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3
172573,172586,DB00474,DB01357,12,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3
172574,172587,DB09280,DB01357,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3
172577,172590,DB00599,DB01357,12,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3
172588,172601,DB00210,DB01357,12,validation,COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3
172597,172610,DB04898,DB01357,8,validation,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3
172601,172614,DB00468,DB01357,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3
172602,172615,DB00359,DB01357,5,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3
172609,172622,DB01708,DB01357,25,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@]([H])(O)CC[C@]12C,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3
172612,172625,DB04876,DB01357,8,validation,OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3
172627,172640,DB00625,DB01357,5,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3
172629,172642,DB01264,DB01357,8,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3
172630,172643,DB00224,DB01357,8,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3
172639,172652,DB09119,DB01357,8,validation,CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3
172640,172653,DB06413,DB01357,8,validation,NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3
172644,172657,DB00338,DB01357,5,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3
172648,172661,DB09198,DB01357,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3
172660,172673,DB00722,DB01357,8,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3
172667,172680,DB01029,DB01357,5,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3
172672,172685,DB00881,DB01357,8,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3
172679,172692,DB00549,DB01357,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3
172680,172693,DB01685,DB01357,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3
172682,172695,DB00701,DB01357,8,validation,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3
172686,172699,DB00212,DB01357,8,validation,[H][C@@](CC1=CC=CC=C1)(CS(=O)(=O)C(C)(C)C)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CC1CCCCC1)[C@@]([H])(O)[C@@]([H])(O)C1CC1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3
172700,172713,DB01045,DB00890,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
172709,172722,DB00673,DB00890,8,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
172713,172726,DB01220,DB00890,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
172716,172729,DB09280,DB00890,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
172723,172736,DB00749,DB00890,81,validation,CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
172728,172741,DB09075,DB00890,8,validation,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
172734,172747,DB08439,DB00890,81,validation,CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
172740,172753,DB08882,DB00890,8,validation,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
172742,172755,DB06335,DB00890,8,validation,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
172743,172756,DB00834,DB00890,12,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
172745,172758,DB00220,DB00890,8,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
172749,172762,DB00224,DB00890,8,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
172750,172763,DB09065,DB00890,8,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
172752,172765,DB06697,DB00890,8,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
172753,172766,DB00349,DB00890,8,validation,CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
172755,172768,DB09119,DB00890,8,validation,CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
172757,172770,DB08873,DB00890,8,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
172764,172777,DB00691,DB00890,8,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
172768,172781,DB00722,DB00890,8,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
172779,172792,DB01348,DB00890,8,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
172781,172794,DB05265,DB00890,8,validation,[H][C@@]12CCC3=CC(C(C)C)=C(C=C3[C@@]1(C)CCC[C@@]2(C)C(O)=O)S(O)(=O)=O,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
172783,172796,DB11586,DB00890,8,validation,[H][C@@](N=C(O)OC(C)(C)C)(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=NC=C(OC)C2=C1C=C(Cl)C=C2)C(C)(C)C,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
172789,172802,DB00459,DB00890,12,validation,COC1=C(C)C(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C(O)=O)C(C)=C1,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
172793,172806,DB06480,DB00890,8,validation,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1,CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
172798,172811,DB01154,DB01196,12,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172801,172814,DB00564,DB01196,12,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172803,172816,DB00794,DB01196,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172804,172817,DB01174,DB01196,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172809,172822,DB00849,DB01196,12,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172817,172830,DB00599,DB01196,12,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172819,172832,DB00705,DB01196,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172823,172836,DB00254,DB01196,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172833,172846,DB00337,DB01196,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172835,172848,DB00227,DB01196,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172848,172861,DB01263,DB01196,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172851,172864,DB01319,DB01196,8,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172853,172866,DB08865,DB01196,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172860,172873,DB01026,DB01196,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172861,172874,DB01211,DB01196,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172875,172888,DB00199,DB01196,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172880,172893,DB00273,DB01196,8,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172886,172899,DB08933,DB01196,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172892,172905,DB00949,DB01196,8,validation,NC(=O)OCC(COC(N)=O)C1=CC=CC=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172895,172908,DB00691,DB01196,8,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172899,172912,DB00390,DB01196,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172901,172914,DB00755,DB01196,12,validation,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172903,172916,DB00584,DB01196,8,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172910,172923,DB00178,DB01196,8,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172912,172925,DB00881,DB01196,8,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172921,172934,DB05265,DB01196,8,validation,[H][C@@]12CCC3=CC(C(C)C)=C(C=C3[C@@]1(C)CCC[C@@]2(C)C(O)=O)S(O)(=O)=O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172923,172936,DB11586,DB01196,8,validation,[H][C@@](N=C(O)OC(C)(C)C)(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=NC=C(OC)C2=C1C=C(Cl)C=C2)C(C)(C)C,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172925,172938,DB09570,DB01196,8,validation,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172926,172939,DB11093,DB01196,0,validation,[Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172928,172941,DB13231,DB01196,0,validation,[Ca++].CC(O)C([O-])=O.CC(O)C([O-])=O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172929,172942,DB13142,DB01196,0,validation,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O[Ca]OC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CO,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172932,172945,DB00326,DB01196,0,validation,[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172933,172946,DB00720,DB01196,9,validation,OP(O)(=O)C(Cl)(Cl)P(O)(O)=O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172934,172947,DB11126,DB01196,0,validation,[Ca++].[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O.[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172935,172948,DB11348,DB01196,0,validation,[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172939,172952,DB06717,DB01196,8,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172944,172957,DB00776,DB01196,8,validation,NC(=O)N1C2=CC=CC=C2CC(=O)C2=CC=CC=C12,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172950,172963,DB09101,DB01196,8,validation,[H][C@@](CO)(C(C)C)N1C=C(C(O)=O)C(=O)C2=C1C=C(OC)C(CC1=C(F)C(Cl)=CC=C1)=C2,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172951,172964,DB06480,DB01196,8,validation,COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
172953,172966,DB00615,DB06713,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(C=C3CC[C@@]21[H])=NO
172958,172971,DB00564,DB06713,12,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(C=C3CC[C@@]21[H])=NO
172959,172972,DB00794,DB06713,12,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(C=C3CC[C@@]21[H])=NO
172964,172977,DB00673,DB06713,8,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(C=C3CC[C@@]21[H])=NO
172968,172981,DB01220,DB06713,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(C=C3CC[C@@]21[H])=NO
172987,173000,DB01072,DB06713,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(C=C3CC[C@@]21[H])=NO
172988,173001,DB06697,DB06713,8,validation,[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(C=C3CC[C@@]21[H])=NO
172990,173003,DB00273,DB06713,8,validation,[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(C=C3CC[C@@]21[H])=NO
172999,173012,DB00307,DB06713,8,validation,CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(C=C3CC[C@@]21[H])=NO
173000,173013,DB06717,DB06713,8,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(C=C3CC[C@@]21[H])=NO
173012,173025,DB01201,DB09268,12,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173020,173033,DB00923,DB09268,12,validation,[H][C@]12SCC(CSC3=NN=NN3CC(O)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1CN)C(O)=O,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173021,173034,DB00578,DB09268,12,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(O)=O)C1=CC=CC=C1)C(O)=O,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173034,173047,DB01059,DB09268,12,validation,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173035,173048,DB01139,DB09268,12,validation,[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSC1=CC=NC=C1)C(O)=O,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173036,173049,DB00833,DB09268,12,validation,[H][C@]12SCC(Cl)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173047,173060,DB00487,DB09268,12,validation,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173054,173067,DB01327,DB09268,12,validation,[H][C@]12SCC(CSC3=NN=C(C)S3)=C(N1C(=O)[C@H]2NC(=O)CN1C=NN=N1)C(O)=O,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173058,173071,DB01333,DB09268,12,validation,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173059,173072,DB01330,DB09268,12,validation,[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C(O)=O)OC)C(O)=O,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173060,173073,DB01331,DB09268,12,validation,[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)CC1=CC=CS1)OC)C(O)=O,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173065,173078,DB09323,DB09268,12,validation,[H][N+]([H])(CC[N+]([H])([H])CC1=CC=CC=C1)CC1=CC=CC=C1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C([O-])=O,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173066,173079,DB09008,DB09268,12,validation,[H][C@]12SCC(C[N+]3=CC=CC=C3)=C(N1C(=O)[C@@]2([H])N=C(O)CC1=CC=CS1)C([O-])=O,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173068,173081,DB00493,DB09268,12,validation,[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173070,173083,DB01044,DB09268,12,validation,COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173071,173084,DB01137,DB09268,12,validation,C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173073,173086,DB03615,DB09268,12,validation,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173076,173089,DB00479,DB09268,12,validation,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173081,173094,DB00452,DB09268,12,validation,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173091,173104,DB00207,DB09268,12,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173096,173109,DB00646,DB09268,12,validation,C[C@H]1OC(OC2CC(O)C(C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)\C=C\C=C\CC\C=C\C=C\C=C\C=C\2)C(O)=O)[C@@H](O)[C@@H](N)[C@@H]1O,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173105,173118,DB01321,DB09268,12,validation,CO[C@H]1[C@H](OC(=O)C)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)CC(C)C)[C@](C)(O)C2)[C@H](N(C)C)[C@H]1O,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173106,173119,DB01627,DB09268,12,validation,[H][C@](C)(O)[C@@]([H])(N=C(O)[C@]1([H])C[C@@]([H])(CCC)CN1C)[C@@]1([H])O[C@]([H])(SC)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173108,173121,DB00512,DB09268,12,validation,CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173109,173122,DB01190,DB09268,12,validation,[H][C@@](C)(Cl)[C@@]([H])(N=C(O)[C@]1([H])C[C@@]([H])(CCC)CN1C)[C@@]1([H])O[C@]([H])(SC)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173118,173131,DB08874,DB09268,12,validation,CC[C@H]1\C=C(C)\[C@@H](O)C\C=C\C=C(CO[C@@H]2O[C@H](C)[C@@H](OC(=O)C3=C(CC)C(Cl)=C(O)C(Cl)=C3O)[C@H](O)[C@@H]2OC)\C(=O)OC(C\C=C(/C)\C=C(C)\[C@@H]1O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O)[C@@H](C)O,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173122,173135,DB00845,DB09268,12,validation,CC(C)N=C1C=C2N(C3=CC=C(Cl)C=C3)C3=C(C=CC=C3)N=C2C=C1NC1=CC=C(Cl)C=C1,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173124,173137,DB01301,DB09268,12,validation,[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCCC1)=C(O)[C@H]2N(C)C,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173127,173140,DB00759,DB09268,12,validation,[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173129,173142,DB00256,DB09268,12,validation,[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCNCCCC[C@H](N)C(O)=O)=C(O)[C@H]2N(C)C,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173130,173143,DB01413,DB09268,12,validation,CO\N=C(/C(=O)N[C@@H]1C(=O)N2[C@]1([H])SCC(C[N+]1(C)CCCC1)=C2C([O-])=O)C1=CSC(N)=N1,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173134,173147,DB00931,DB09268,12,validation,[H][C@@]12[C@@H](O)[C@]3([H])C(=C)C4=C(C(O)=CC=C4)C(=O)C3=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173136,173149,DB00766,DB09268,12,validation,[H][C@@]12CC(=O)N1[C@@H](C(O)=O)\C(O2)=C\CO,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173155,173168,DB08993,DB09268,12,validation,[H]\C(NC(O)=N)=C1\N=C(O)[C@]([H])(CO)N=C(O)[C@]([H])(CO)N=C(O)[C@]([H])(CN=C(O)[C@@]([H])(N=C1O)[C@@]1([H])CCNC(=N)N1)N=C(O)C[C@@]([H])(N)[C@]([H])(O)CCN,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173158,173171,DB01066,DB09268,12,validation,[H][C@]12SCC(\C=C/C3=C(C)N=CS3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173165,173178,DB00978,DB09268,12,validation,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N3CCNC(C)C3)C(F)=C12,OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
173175,173188,DB00312,DB00862,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1
173184,173197,DB00254,DB00862,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1
173189,173202,DB00176,DB00862,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1
173192,173205,DB00285,DB00862,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1
173199,173212,DB00220,DB00862,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1
173202,173215,DB01167,DB00862,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1
173207,173220,DB01026,DB00862,9,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1
173208,173221,DB04871,DB00862,25,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1
173212,173225,DB01264,DB00862,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1
173221,173234,DB00199,DB00862,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1
173231,173244,DB08912,DB00862,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1
173235,173248,DB09073,DB00862,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1
173242,173255,DB09282,DB00862,66,validation,CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1
173244,173257,DB01609,DB00862,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1
173247,173260,DB00252,DB01194,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CCN[C@H]1CN(CCCOC)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
173256,173269,DB09280,DB01194,6,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CCN[C@H]1CN(CCCOC)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
173258,173271,DB00705,DB01194,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CCN[C@H]1CN(CCCOC)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
173260,173273,DB00233,DB01194,25,validation,NC1=CC(O)=C(C=C1)C(O)=O,CCN[C@H]1CN(CCCOC)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
173267,173280,DB01014,DB01194,25,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,CCN[C@H]1CN(CCCOC)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
173271,173284,DB00343,DB01194,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CCN[C@H]1CN(CCCOC)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
173280,173293,DB00834,DB01194,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CCN[C@H]1CN(CCCOC)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
173285,173298,DB00220,DB01194,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CCN[C@H]1CN(CCCOC)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
173290,173303,DB09074,DB01194,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CCN[C@H]1CN(CCCOC)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
173300,173313,DB01264,DB01194,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CCN[C@H]1CN(CCCOC)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
173308,173321,DB06636,DB01194,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CCN[C@H]1CN(CCCOC)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
173314,173327,DB01232,DB01194,9,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CCN[C@H]1CN(CCCOC)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
173332,173345,DB01609,DB01194,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CCN[C@H]1CN(CCCOC)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
173333,173346,DB00615,DB08877,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
173334,173347,DB00252,DB08877,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
173337,173350,DB00564,DB08877,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
173347,173360,DB00705,DB08877,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
173352,173365,DB00337,DB08877,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
173354,173367,DB00176,DB08877,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
173355,173368,DB01149,DB08877,9,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
173369,173382,DB12332,DB08877,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
173370,173383,DB00257,DB08877,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
173372,173385,DB01026,DB08877,9,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
173373,173386,DB01211,DB08877,9,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
173376,173389,DB00289,DB08877,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
173379,173392,DB00270,DB08877,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
173382,173395,DB00976,DB08877,9,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
173395,173408,DB00531,DB08877,17,validation,ClCCN(CCCl)P1(=O)NCCCO1,N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
173400,173413,DB01229,DB08877,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
173404,173417,DB09073,DB08877,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
173405,173418,DB06772,DB08877,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
173407,173420,DB08820,DB08877,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
173410,173423,DB06717,DB08877,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
173412,173425,DB01078,DB08877,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
173418,173431,DB00252,DB09396,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,O.OS(=O)(=O)C1=CC2=CC=CC=C2C=C1.CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
173420,173433,DB01320,DB09396,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,O.OS(=O)(=O)C1=CC2=CC=CC=C2C=C1.CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
173423,173436,DB01174,DB09396,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,O.OS(=O)(=O)C1=CC2=CC=CC=C2C=C1.CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
173431,173444,DB00705,DB09396,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,O.OS(=O)(=O)C1=CC2=CC=CC=C2C=C1.CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
173432,173445,DB01118,DB09396,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,O.OS(=O)(=O)C1=CC2=CC=CC=C2C=C1.CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
173434,173447,DB01254,DB09396,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,O.OS(=O)(=O)C1=CC2=CC=CC=C2C=C1.CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
173457,173470,DB00243,DB09396,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,O.OS(=O)(=O)C1=CC2=CC=CC=C2C=C1.CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
173467,173480,DB00224,DB09396,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,O.OS(=O)(=O)C1=CC2=CC=CC=C2C=C1.CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
173470,173483,DB09054,DB09396,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,O.OS(=O)(=O)C1=CC2=CC=CC=C2C=C1.CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
173475,173488,DB00283,DB09396,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,O.OS(=O)(=O)C1=CC2=CC=CC=C2C=C1.CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
173478,173491,DB01232,DB09396,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,O.OS(=O)(=O)C1=CC2=CC=CC=C2C=C1.CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
173480,173493,DB04868,DB09396,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,O.OS(=O)(=O)C1=CC2=CC=CC=C2C=C1.CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
173482,173495,DB09118,DB09396,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,O.OS(=O)(=O)C1=CC2=CC=CC=C2C=C1.CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
173483,173496,DB08912,DB09396,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,O.OS(=O)(=O)C1=CC2=CC=CC=C2C=C1.CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
173486,173499,DB09073,DB09396,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,O.OS(=O)(=O)C1=CC2=CC=CC=C2C=C1.CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
173487,173500,DB06290,DB09396,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,O.OS(=O)(=O)C1=CC2=CC=CC=C2C=C1.CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
173489,173502,DB02703,DB09396,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,O.OS(=O)(=O)C1=CC2=CC=CC=C2C=C1.CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
173490,173503,DB09048,DB09396,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,O.OS(=O)(=O)C1=CC2=CC=CC=C2C=C1.CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
173494,173507,DB00615,DB01128,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F
173501,173514,DB00312,DB01128,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F
173504,173517,DB00673,DB01128,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F
173506,173519,DB09280,DB01128,6,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F
173508,173521,DB00705,DB01128,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F
173527,173540,DB08865,DB01128,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F
173531,173544,DB09074,DB01128,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F
173535,173548,DB01026,DB01128,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F
173537,173550,DB00246,DB01128,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F
173539,173552,DB05521,DB01128,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F
173550,173563,DB00199,DB01128,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F
173562,173575,DB00353,DB01128,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F
173569,173582,DB00390,DB01128,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F
173571,173584,DB08881,DB01128,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F
173573,173586,DB09073,DB01128,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F
173580,173593,DB02703,DB01128,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F
173584,173597,DB01078,DB01128,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F
173590,173603,DB00252,DB00471,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1
173593,173606,DB00564,DB00471,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1
173595,173608,DB01174,DB00471,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1
173601,173614,DB00559,DB00471,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1
173602,173615,DB09280,DB00471,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1
173603,173616,DB01601,DB00471,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1
173611,173624,DB08816,DB00471,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1
173619,173632,DB00176,DB00471,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1
173620,173633,DB01149,DB00471,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1
173625,173638,DB00619,DB00471,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1
173650,173663,DB00289,DB00471,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1
173653,173666,DB00270,DB00471,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1
173668,173681,DB01232,DB00471,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1
173670,173683,DB04868,DB00471,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1
173678,173691,DB08912,DB00471,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1
173683,173696,DB00678,DB00471,5,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1
173686,173699,DB00544,DB00471,5,validation,FC1=CNC(=O)NC1=O,OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1
173691,173704,DB06290,DB00471,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1
173695,173708,DB02703,DB00471,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1
173710,173723,DB00673,DB04572,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,S=P(N1CC1)(N1CC1)N1CC1
173716,173729,DB00254,DB04572,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,S=P(N1CC1)(N1CC1)N1CC1
173725,173738,DB00619,DB04572,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,S=P(N1CC1)(N1CC1)N1CC1
173731,173744,DB00196,DB04572,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,S=P(N1CC1)(N1CC1)N1CC1
173733,173746,DB00220,DB04572,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,S=P(N1CC1)(N1CC1)N1CC1
173735,173748,DB00648,DB04572,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,S=P(N1CC1)(N1CC1)N1CC1
173743,173756,DB01211,DB04572,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,S=P(N1CC1)(N1CC1)N1CC1
173746,173759,DB05521,DB04572,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,S=P(N1CC1)(N1CC1)N1CC1
173753,173766,DB00976,DB04572,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,S=P(N1CC1)(N1CC1)N1CC1
173759,173772,DB00283,DB04572,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,S=P(N1CC1)(N1CC1)N1CC1
173761,173774,DB08873,DB04572,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,S=P(N1CC1)(N1CC1)N1CC1
173770,173783,DB00864,DB04572,25,validation,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC,S=P(N1CC1)(N1CC1)N1CC1
173781,173794,DB09048,DB04572,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,S=P(N1CC1)(N1CC1)N1CC1
173782,173795,DB06717,DB04572,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,S=P(N1CC1)(N1CC1)N1CC1
173783,173796,DB01396,DB04572,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,S=P(N1CC1)(N1CC1)N1CC1
173786,173799,DB01092,DB04572,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,S=P(N1CC1)(N1CC1)N1CC1
173787,173800,DB09330,DB04572,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,S=P(N1CC1)(N1CC1)N1CC1
173788,173801,DB01609,DB04572,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,S=P(N1CC1)(N1CC1)N1CC1
173793,173806,DB00564,DB00877,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC
173794,173807,DB00794,DB00877,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC
173801,173814,DB09280,DB00877,6,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC
173806,173819,DB01254,DB00877,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC
173808,173821,DB00337,DB00877,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC
173813,173826,DB00263,DB00877,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC
173825,173838,DB09074,DB00877,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC
173827,173840,DB00257,DB00877,9,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC
173830,173843,DB00246,DB00877,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC
173834,173847,DB00289,DB00877,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC
173835,173848,DB01264,DB00877,5,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC
173838,173851,DB09065,DB00877,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC
173839,173852,DB00976,DB00877,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC
173844,173857,DB00283,DB00877,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC
173849,173862,DB04868,DB00877,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC
173864,173877,DB01186,DB00877,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC
173866,173879,DB01229,DB00877,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC
173870,173883,DB09073,DB00877,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC
173878,173891,DB09048,DB00877,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC
173886,173899,DB09296,DB00877,9,validation,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC1=CC=C(C=C1)[C@@H]1CC[C@H](N1C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)C=C1,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC
173890,173903,DB12267,DB00877,8,validation,COC1=CC(=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)N1CCC(CC1)N1CCN(C)CC1,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC
173897,173910,DB01174,DB06595,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1
173910,173923,DB01263,DB06595,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1
173913,173926,DB00220,DB06595,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1
173918,173931,DB09074,DB06595,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1
173925,173938,DB00270,DB06595,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1
173927,173940,DB09065,DB06595,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1
173944,173957,DB09063,DB06595,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1
173945,173958,DB00390,DB06595,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1
173948,173961,DB01248,DB06595,25,validation,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1
173961,173974,DB01609,DB06595,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1
173962,173975,DB00615,DB11737,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,C#CC1=CC=CC(NC2=NC=NC3=CC4=C(OCCOCCOCCO4)C=C23)=C1
173965,173978,DB01320,DB11737,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,C#CC1=CC=CC(NC2=NC=NC3=CC4=C(OCCOCCOCCO4)C=C23)=C1
173966,173979,DB00564,DB11737,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,C#CC1=CC=CC(NC2=NC=NC3=CC4=C(OCCOCCOCCO4)C=C23)=C1
173968,173981,DB01174,DB11737,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,C#CC1=CC=CC(NC2=NC=NC3=CC4=C(OCCOCCOCCO4)C=C23)=C1
173976,173989,DB00705,DB11737,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,C#CC1=CC=CC(NC2=NC=NC3=CC4=C(OCCOCCOCCO4)C=C23)=C1
173984,173997,DB00343,DB11737,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,C#CC1=CC=CC(NC2=NC=NC3=CC4=C(OCCOCCOCCO4)C=C23)=C1
173996,174009,DB01319,DB11737,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,C#CC1=CC=CC(NC2=NC=NC3=CC4=C(OCCOCCOCCO4)C=C23)=C1
174000,174013,DB00582,DB11737,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,C#CC1=CC=CC(NC2=NC=NC3=CC4=C(OCCOCCOCCO4)C=C23)=C1
174001,174014,DB01167,DB11737,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,C#CC1=CC=CC(NC2=NC=NC3=CC4=C(OCCOCCOCCO4)C=C23)=C1
174002,174015,DB09074,DB11737,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,C#CC1=CC=CC(NC2=NC=NC3=CC4=C(OCCOCCOCCO4)C=C23)=C1
174010,174023,DB05521,DB11737,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,C#CC1=CC=CC(NC2=NC=NC3=CC4=C(OCCOCCOCCO4)C=C23)=C1
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174014,174027,DB00188,DB11737,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,C#CC1=CC=CC(NC2=NC=NC3=CC4=C(OCCOCCOCCO4)C=C23)=C1
174019,174032,DB09054,DB11737,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,C#CC1=CC=CC(NC2=NC=NC3=CC4=C(OCCOCCOCCO4)C=C23)=C1
174020,174033,DB01072,DB11737,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,C#CC1=CC=CC(NC2=NC=NC3=CC4=C(OCCOCCOCCO4)C=C23)=C1
174026,174039,DB08899,DB11737,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,C#CC1=CC=CC(NC2=NC=NC3=CC4=C(OCCOCCOCCO4)C=C23)=C1
174034,174047,DB09198,DB11737,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,C#CC1=CC=CC(NC2=NC=NC3=CC4=C(OCCOCCOCCO4)C=C23)=C1
174040,174053,DB08881,DB11737,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,C#CC1=CC=CC(NC2=NC=NC3=CC4=C(OCCOCCOCCO4)C=C23)=C1
174046,174059,DB00277,DB11737,5,validation,CN1C2=C(NC=N2)C(=O)N(C)C1=O,C#CC1=CC=CC(NC2=NC=NC3=CC4=C(OCCOCCOCCO4)C=C23)=C1
174053,174066,DB01609,DB11737,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,C#CC1=CC=CC(NC2=NC=NC3=CC4=C(OCCOCCOCCO4)C=C23)=C1
174057,174070,DB01320,DB01126,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])NC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)NC1=CC(=CC=C1C(F)(F)F)C(F)(F)F
174062,174075,DB00238,DB01126,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])NC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)NC1=CC(=CC=C1C(F)(F)F)C(F)(F)F
174063,174076,DB01201,DB01126,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])NC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)NC1=CC(=CC=C1C(F)(F)F)C(F)(F)F
174066,174079,DB09280,DB01126,6,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])NC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)NC1=CC(=CC=C1C(F)(F)F)C(F)(F)F
174067,174080,DB01601,DB01126,9,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])NC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)NC1=CC(=CC=C1C(F)(F)F)C(F)(F)F
174073,174086,DB00208,DB01126,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])NC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)NC1=CC(=CC=C1C(F)(F)F)C(F)(F)F
174080,174093,DB00285,DB01126,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])NC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)NC1=CC(=CC=C1C(F)(F)F)C(F)(F)F
174084,174097,DB00196,DB01126,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])NC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)NC1=CC(=CC=C1C(F)(F)F)C(F)(F)F
174086,174099,DB00220,DB01126,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])NC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)NC1=CC(=CC=C1C(F)(F)F)C(F)(F)F
174097,174110,DB00246,DB01126,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])NC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)NC1=CC(=CC=C1C(F)(F)F)C(F)(F)F
174118,174131,DB00320,DB01126,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])NC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)NC1=CC(=CC=C1C(F)(F)F)C(F)(F)F
174120,174133,DB08912,DB01126,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])NC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)NC1=CC(=CC=C1C(F)(F)F)C(F)(F)F
174121,174134,DB09063,DB01126,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])NC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)NC1=CC(=CC=C1C(F)(F)F)C(F)(F)F
174122,174135,DB08881,DB01126,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])NC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)NC1=CC(=CC=C1C(F)(F)F)C(F)(F)F
174131,174144,DB00615,DB01138,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
174132,174145,DB00252,DB01138,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
174133,174146,DB01045,DB01138,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
174134,174147,DB01320,DB01138,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
174139,174152,DB00238,DB01138,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
174141,174154,DB00673,DB01138,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
174147,174160,DB01118,DB01138,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
174148,174161,DB00675,DB01138,5,validation,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
174154,174167,DB00661,DB01138,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
174170,174183,DB00619,DB01138,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
174187,174200,DB01026,DB01138,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
174188,174201,DB01211,DB01138,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
174189,174202,DB00246,DB01138,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
174191,174204,DB05521,DB01138,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
174194,174207,DB00289,DB01138,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
174200,174213,DB00976,DB01138,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
174202,174215,DB01072,DB01138,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
174203,174216,DB06636,DB01138,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
174205,174218,DB00199,DB01138,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
174209,174222,DB05812,DB01138,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
174229,174242,DB00440,DB01138,5,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
174233,174246,DB00177,DB01138,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
174241,174254,DB00322,DB01138,5,validation,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
174246,174259,DB00589,DB01138,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
174248,174261,DB00247,DB01138,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
174249,174262,DB08820,DB01138,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
174250,174263,DB02703,DB01138,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
174263,174276,DB09167,DB01045,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C
174266,174279,DB00176,DB01045,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C
174267,174280,DB00834,DB01045,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C
174276,174289,DB09198,DB01045,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C
174281,174294,DB09041,DB01045,9,validation,OB1OCC2=CC(F)=CC=C12,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C
174296,174309,DB00251,DB01045,9,validation,CC(C)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C
174300,174313,DB01034,DB01045,9,validation,CC=CCC=CCCC(=O)[C@H]1O[C@H]1C(N)=O,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C
174308,174321,DB01321,DB01045,5,validation,CO[C@H]1[C@H](OC(=O)C)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)CC(C)C)[C@](C)(O)C2)[C@H](N(C)C)[C@H]1O,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C
174314,174327,DB05219,DB01045,5,validation,OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C
174319,174332,DB09048,DB01045,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C
174325,174338,DB00564,DB00402,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174330,174343,DB01201,DB00402,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174332,174345,DB00418,DB00402,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174338,174351,DB00675,DB00402,5,validation,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174339,174352,DB00254,DB00402,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174355,174368,DB00176,DB00402,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174361,174374,DB01095,DB00402,5,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174366,174379,DB01132,DB00402,5,validation,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174367,174380,DB00834,DB00402,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174369,174382,DB00203,DB00402,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174370,174383,DB00484,DB00402,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174371,174384,DB00196,DB00402,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174377,174390,DB00582,DB00402,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174383,174396,DB01026,DB00402,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174386,174399,DB04855,DB00402,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174388,174401,DB06595,DB00402,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174389,174402,DB00289,DB00402,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174394,174407,DB09065,DB00402,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174398,174411,DB06636,DB00402,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174402,174415,DB00283,DB00402,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174403,174416,DB00622,DB00402,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174406,174419,DB01129,DB00402,5,validation,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174411,174424,DB04868,DB00402,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174417,174430,DB00366,DB00402,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174425,174438,DB09072,DB00402,53,validation,[Na+].OCCCC([O-])=O,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174427,174440,DB00334,DB00402,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174433,174446,DB00237,DB00402,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174434,174447,DB00231,DB00402,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174439,174452,DB00440,DB00402,5,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174440,174453,DB09063,DB00402,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174443,174456,DB01029,DB00402,5,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174453,174466,DB00549,DB00402,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174458,174471,DB09048,DB00402,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
174469,174482,DB01201,DB00404,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174482,174495,DB06605,DB00404,9,validation,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174491,174504,DB00343,DB00404,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174502,174515,DB01124,DB00404,5,validation,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174508,174521,DB00230,DB00404,13,validation,CC(C)C[C@H](CN)CC(O)=O,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174509,174522,DB04876,DB00404,9,validation,OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174511,174524,DB08882,DB00404,9,validation,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174512,174525,DB06203,DB00404,9,validation,CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174517,174530,DB00203,DB00404,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174525,174538,DB01167,DB00404,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174526,174539,DB09074,DB00404,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174528,174541,DB00257,DB00404,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174533,174546,DB04855,DB00404,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174535,174548,DB06595,DB00404,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174538,174551,DB00188,DB00404,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174539,174552,DB00270,DB00404,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174540,174553,DB00224,DB00404,9,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174541,174554,DB09065,DB00404,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174543,174556,DB09054,DB00404,9,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174557,174570,DB00320,DB00404,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174562,174575,DB09198,DB00404,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174564,174577,DB06204,DB00404,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174570,174583,DB09072,DB00404,53,validation,[Na+].OCCCC([O-])=O,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174575,174588,DB00327,DB00404,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174579,174592,DB00231,DB00404,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174581,174594,DB09118,DB00404,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174593,174606,DB01186,DB00404,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174598,174611,DB00177,DB00404,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174600,174613,DB00492,DB00404,9,validation,CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174601,174614,DB00519,DB00404,9,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174611,174624,DB00544,DB00404,5,validation,FC1=CNC(=O)NC1=O,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174614,174627,DB00322,DB00404,5,validation,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174619,174632,DB01685,DB00404,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174626,174639,DB00212,DB00404,9,validation,[H][C@@](CC1=CC=CC=C1)(CS(=O)(=O)C(C)(C)C)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CC1CCCCC1)[C@@]([H])(O)[C@@]([H])(O)C1CC1,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174629,174642,DB06201,DB00404,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174630,174643,DB00699,DB00404,25,validation,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174632,174645,DB00651,DB00404,12,validation,CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174635,174648,DB02703,DB00404,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174641,174654,DB01609,DB00404,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
174645,174658,DB00252,DB01105,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1
174647,174660,DB01320,DB01105,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1
174648,174661,DB00564,DB01105,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1
174650,174663,DB01174,DB01105,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1
174651,174664,DB00312,DB01105,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1
174663,174676,DB00208,DB01105,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1
174670,174683,DB00285,DB01105,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1
174673,174686,DB00203,DB01105,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1
174678,174691,DB00648,DB01105,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1
174679,174692,DB00582,DB01105,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1
174682,174695,DB12332,DB01105,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1
174683,174696,DB00257,DB01105,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1
174694,174707,DB00224,DB01105,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1
174697,174710,DB09054,DB01105,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1
174708,174721,DB00320,DB01105,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1
174710,174723,DB08912,DB01105,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1
174717,174730,DB09048,DB01105,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1
174719,174732,DB09330,DB01105,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1
174724,174737,DB00794,DB00897,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174728,174741,DB01201,DB00897,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174729,174742,DB00673,DB00897,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174730,174743,DB00418,DB00897,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174733,174746,DB09280,DB00897,6,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174735,174748,DB00705,DB00897,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174738,174751,DB00254,DB00897,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174741,174754,DB00661,DB00897,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174744,174757,DB09075,DB00897,9,validation,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174747,174760,DB04898,DB00897,9,validation,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174757,174770,DB00619,DB00897,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174759,174772,DB00230,DB00897,13,validation,CC(C)C[C@H](CN)CC(O)=O,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174764,174777,DB00285,DB00897,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174768,174781,DB00203,DB00897,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174771,174784,DB01319,DB00897,9,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174775,174788,DB00582,DB00897,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174776,174789,DB01167,DB00897,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174781,174794,DB01026,DB00897,9,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174782,174795,DB01211,DB00897,9,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174784,174797,DB00246,DB00897,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174786,174799,DB05521,DB00897,9,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174790,174803,DB00270,DB00897,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174796,174809,DB06636,DB00897,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174797,174810,DB00199,DB00897,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174798,174811,DB00091,DB00897,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174802,174815,DB01232,DB00897,9,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174803,174816,DB08933,DB00897,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174809,174822,DB00366,DB00897,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174812,174825,DB00611,DB00897,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174817,174830,DB00653,DB00897,53,validation,[Mg++].[O-]S([O-])(=O)=O,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174823,174836,DB00408,DB00897,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174824,174837,DB00295,DB00897,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174834,174847,DB00231,DB00897,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174835,174848,DB00652,DB00897,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174845,174858,DB00842,DB00897,25,validation,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174849,174862,DB00475,DB00897,25,validation,CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174864,174877,DB01197,DB00897,9,validation,C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174867,174880,DB00790,DB00897,9,validation,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174870,174883,DB00881,DB00897,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174871,174884,DB11730,DB00897,9,validation,CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(C=N3)N3CCNCC3)N=C2N1C1CCCC1,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174886,174899,DB08820,DB00897,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174889,174902,DB09048,DB00897,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174891,174904,DB09330,DB00897,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
174895,174908,DB01045,DB00309,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
174902,174915,DB01201,DB00309,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
174905,174918,DB09280,DB00309,6,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
174914,174927,DB00337,DB00309,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
174916,174929,DB00176,DB00309,9,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
174918,174931,DB00619,DB00309,9,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
174925,174938,DB01319,DB00309,9,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
174928,174941,DB00648,DB00309,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
174929,174942,DB00582,DB00309,25,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
174931,174944,DB09074,DB00309,9,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
174932,174945,DB12332,DB00309,9,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
174934,174947,DB00243,DB00309,9,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
174938,174951,DB04855,DB00309,9,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
174941,174954,DB01264,DB00309,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
174944,174957,DB00224,DB00309,9,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
174946,174959,DB00976,DB00309,9,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
174953,174966,DB00283,DB00309,9,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
174955,174968,DB08873,DB00309,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
174960,174973,DB00531,DB00309,17,validation,ClCCN(CCCl)P1(=O)NCCCO1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
174967,174980,DB01229,DB00309,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
174970,174983,DB01248,DB00309,25,validation,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
174971,174984,DB09073,DB00309,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
174973,174986,DB06290,DB00309,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
174975,174988,DB08820,DB00309,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC
174991,175004,DB01174,DB00307,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C
174994,175007,DB01201,DB00307,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C
174999,175012,DB01601,DB00307,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C
175000,175013,DB00705,DB00307,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C
175008,175021,DB00208,DB00307,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C
175024,175037,DB00263,DB00307,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C
175043,175056,DB04855,DB00307,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C
175047,175060,DB00289,DB00307,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C
175050,175063,DB00270,DB00307,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C
175055,175068,DB01072,DB00307,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C
175059,175072,DB00091,DB00307,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C
175060,175073,DB00283,DB00307,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C
175063,175076,DB05812,DB00307,5,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C
175064,175077,DB08873,DB00307,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C
175067,175080,DB04868,DB00307,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C
175072,175085,DB09198,DB00307,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C
175074,175087,DB00313,DB00307,5,validation,CCCC(CCC)C(O)=O,CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C
175083,175096,DB01029,DB00307,5,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C
175085,175098,DB08881,DB00307,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C
175086,175099,DB00205,DB00307,5,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C
175096,175109,DB00549,DB00307,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C
175106,175119,DB01092,DB00307,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C
175108,175121,DB01609,DB00307,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C
175109,175122,DB00615,DB11574,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CNC(=N3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1
175110,175123,DB00252,DB11574,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CNC(=N3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1
175114,175127,DB00794,DB11574,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CNC(=N3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1
175117,175130,DB00238,DB11574,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CNC(=N3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1
175118,175131,DB01201,DB11574,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CNC(=N3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1
175120,175133,DB00559,DB11574,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CNC(=N3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1
175132,175145,DB01149,DB11574,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CNC(=N3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1
175145,175158,DB01167,DB11574,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CNC(=N3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1
175146,175159,DB09074,DB11574,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CNC(=N3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1
175154,175167,DB05521,DB11574,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CNC(=N3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1
175159,175172,DB00224,DB11574,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CNC(=N3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1
175165,175178,DB00199,DB11574,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CNC(=N3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1
175169,175182,DB08873,DB11574,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CNC(=N3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1
175171,175184,DB08933,DB11574,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CNC(=N3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1
175174,175187,DB09118,DB11574,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CNC(=N3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1
175182,175195,DB01186,DB11574,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CNC(=N3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1
175186,175199,DB00589,DB11574,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CNC(=N3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1
175189,175202,DB08820,DB11574,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CNC(=N3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1
175191,175204,DB09048,DB11574,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CNC(=N3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1
175194,175207,DB01609,DB11574,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CNC(=N3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1
175197,175210,DB01045,DB06155,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(Cl)C=C1
175209,175222,DB00705,DB06155,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(Cl)C=C1
175218,175231,DB01149,DB06155,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(Cl)C=C1
175220,175233,DB00263,DB06155,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(Cl)C=C1
175226,175239,DB01319,DB06155,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(Cl)C=C1
175229,175242,DB00648,DB06155,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(Cl)C=C1
175233,175246,DB12332,DB06155,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(Cl)C=C1
175239,175252,DB04855,DB06155,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(Cl)C=C1
175241,175254,DB00289,DB06155,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(Cl)C=C1
175243,175256,DB00188,DB06155,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(Cl)C=C1
175244,175257,DB00270,DB06155,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(Cl)C=C1
175265,175278,DB06290,DB06155,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(Cl)C=C1
175266,175279,DB08820,DB06155,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(Cl)C=C1
175278,175291,DB01174,DB01216,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C
175279,175292,DB00312,DB01216,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C
175283,175296,DB00559,DB01216,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,[H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C
175288,175301,DB00254,DB01216,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,[H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C
175289,175302,DB01254,DB01216,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,[H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C
175300,175313,DB01263,DB01216,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,[H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C
175309,175322,DB09074,DB01216,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,[H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C
175312,175325,DB00243,DB01216,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,[H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C
175316,175329,DB04855,DB01216,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,[H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C
175326,175339,DB01072,DB01216,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C
175330,175343,DB00283,DB01216,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,[H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C
175337,175350,DB09118,DB01216,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,[H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C
175341,175354,DB09073,DB01216,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,[H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C
175348,175361,DB01609,DB01216,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,[H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C
175355,175368,DB01174,DB12483,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21
175357,175370,DB00238,DB12483,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21
175359,175372,DB00673,DB12483,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21
175362,175375,DB01601,DB12483,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21
175369,175382,DB08880,DB12483,9,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21
175378,175391,DB01263,DB12483,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21
175379,175392,DB00203,DB12483,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21
175383,175396,DB08865,DB12483,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21
175386,175399,DB01167,DB12483,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21
175393,175406,DB00246,DB12483,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21
175397,175410,DB01264,DB12483,5,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21
175399,175412,DB00270,DB12483,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21
175408,175421,DB00091,DB12483,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21
175410,175423,DB08899,DB12483,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21
175418,175431,DB09063,DB12483,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21
175421,175434,DB06290,DB12483,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21
175425,175438,DB06717,DB12483,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21
175426,175439,DB06210,DB12483,9,validation,CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1,COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21
175430,175443,DB01045,DB01110,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
175431,175444,DB00564,DB01110,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
175432,175445,DB00794,DB01110,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
175447,175460,DB00176,DB01110,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
175448,175461,DB01149,DB01110,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
175449,175462,DB00619,DB01110,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
175452,175465,DB00834,DB01110,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
175457,175470,DB00220,DB01110,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
175458,175471,DB08865,DB01110,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
175461,175474,DB01167,DB01110,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
175464,175477,DB00257,DB01110,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
175477,175490,DB01072,DB01110,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
175481,175494,DB08899,DB01110,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
175484,175497,DB08933,DB01110,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
175487,175500,DB00364,DB01110,0,validation,O[Al](O)OS(=O)(=O)OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
175488,175501,DB09118,DB01110,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
175495,175508,DB09063,DB01110,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
175500,175513,DB00589,DB01110,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
175503,175516,DB08820,DB01110,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
175504,175517,DB02703,DB01110,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
175508,175521,DB09330,DB01110,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
175513,175526,DB01320,DB11828,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CCOC1=C(NC(=O)\C=C\CN(C)C)C=C2C(NC3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)=C(C=NC2=C1)C#N
175514,175527,DB00564,DB11828,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CCOC1=C(NC(=O)\C=C\CN(C)C)C=C2C(NC3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)=C(C=NC2=C1)C#N
175517,175530,DB00312,DB11828,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCOC1=C(NC(=O)\C=C\CN(C)C)C=C2C(NC3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)=C(C=NC2=C1)C#N
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175531,175544,DB00227,DB11828,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,CCOC1=C(NC(=O)\C=C\CN(C)C)C=C2C(NC3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)=C(C=NC2=C1)C#N
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175546,175559,DB01167,DB11828,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CCOC1=C(NC(=O)\C=C\CN(C)C)C=C2C(NC3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)=C(C=NC2=C1)C#N
175548,175561,DB12332,DB11828,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CCOC1=C(NC(=O)\C=C\CN(C)C)C=C2C(NC3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)=C(C=NC2=C1)C#N
175560,175573,DB00224,DB11828,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CCOC1=C(NC(=O)\C=C\CN(C)C)C=C2C(NC3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)=C(C=NC2=C1)C#N
175566,175579,DB00199,DB11828,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,CCOC1=C(NC(=O)\C=C\CN(C)C)C=C2C(NC3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)=C(C=NC2=C1)C#N
175567,175580,DB00091,DB11828,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CCOC1=C(NC(=O)\C=C\CN(C)C)C=C2C(NC3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)=C(C=NC2=C1)C#N
175568,175581,DB00283,DB11828,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCOC1=C(NC(=O)\C=C\CN(C)C)C=C2C(NC3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)=C(C=NC2=C1)C#N
175576,175589,DB08912,DB11828,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CCOC1=C(NC(=O)\C=C\CN(C)C)C=C2C(NC3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)=C(C=NC2=C1)C#N
175583,175596,DB09048,DB11828,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CCOC1=C(NC(=O)\C=C\CN(C)C)C=C2C(NC3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)=C(C=NC2=C1)C#N
175590,175603,DB01320,DB00643,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1
175591,175604,DB00564,DB00643,8,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1
175594,175607,DB00312,DB00643,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1
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175597,175610,DB00673,DB00643,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1
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175626,175639,DB09074,DB00643,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1
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175631,175644,DB00246,DB00643,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1
175635,175648,DB01264,DB00643,5,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1
175637,175650,DB00270,DB00643,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1
175647,175660,DB08899,DB00643,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1
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175657,175670,DB09063,DB00643,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1
175660,175673,DB01611,DB00643,8,validation,CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1
175663,175676,DB01248,DB00643,25,validation,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1
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175683,175696,DB01174,DB00426,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CC(=O)OCC(CCN1C=NC2=CN=C(N)N=C12)COC(C)=O
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175696,175709,DB00208,DB00426,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CC(=O)OCC(CCN1C=NC2=CN=C(N)N=C12)COC(C)=O
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175729,175742,DB00976,DB00426,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CC(=O)OCC(CCN1C=NC2=CN=C(N)N=C12)COC(C)=O
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175741,175754,DB00320,DB00426,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CC(=O)OCC(CCN1C=NC2=CN=C(N)N=C12)COC(C)=O
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175771,175784,DB09167,DB00339,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,NC(=O)C1=NC=CN=C1
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175798,175811,DB01211,DB00339,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,NC(=O)C1=NC=CN=C1
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175835,175848,DB00300,DB00339,5,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,NC(=O)C1=NC=CN=C1
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176283,176298,DB05812,DB12026,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCCC(F)(F)C1=C(O2)N=C2C=C(OC)C=CC2=N1)C(C)(C)C
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176301,176316,DB00678,DB12026,5,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCCC(F)(F)C1=C(O2)N=C2C=C(OC)C=CC2=N1)C(C)(C)C
176303,176318,DB09073,DB12026,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCCC(F)(F)C1=C(O2)N=C2C=C(OC)C=CC2=N1)C(C)(C)C
176305,176320,DB05219,DB12026,5,validation,OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2,CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCCC(F)(F)C1=C(O2)N=C2C=C(OC)C=CC2=N1)C(C)(C)C
176308,176323,DB00201,DB12026,5,validation,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCCC(F)(F)C1=C(O2)N=C2C=C(OC)C=CC2=N1)C(C)(C)C
176311,176326,DB08820,DB12026,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCCC(F)(F)C1=C(O2)N=C2C=C(OC)C=CC2=N1)C(C)(C)C
176319,176334,DB00615,DB11575,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,[H][C@@]12C[C@@]1([H])OC(O)=N[C@]([H])(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=C(CCCCC2)N=C2C=CC(OC)=CC2=N1)C(C)(C)C
176320,176335,DB00252,DB11575,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12C[C@@]1([H])OC(O)=N[C@]([H])(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=C(CCCCC2)N=C2C=CC(OC)=CC2=N1)C(C)(C)C
176322,176337,DB01320,DB11575,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12C[C@@]1([H])OC(O)=N[C@]([H])(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=C(CCCCC2)N=C2C=CC(OC)=CC2=N1)C(C)(C)C
176324,176339,DB00794,DB11575,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,[H][C@@]12C[C@@]1([H])OC(O)=N[C@]([H])(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=C(CCCCC2)N=C2C=CC(OC)=CC2=N1)C(C)(C)C
176328,176343,DB01201,DB11575,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,[H][C@@]12C[C@@]1([H])OC(O)=N[C@]([H])(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=C(CCCCC2)N=C2C=CC(OC)=CC2=N1)C(C)(C)C
176329,176344,DB00673,DB11575,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@]12C[C@@]1([H])OC(O)=N[C@]([H])(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=C(CCCCC2)N=C2C=CC(OC)=CC2=N1)C(C)(C)C
176342,176357,DB00176,DB11575,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,[H][C@@]12C[C@@]1([H])OC(O)=N[C@]([H])(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=C(CCCCC2)N=C2C=CC(OC)=CC2=N1)C(C)(C)C
176347,176362,DB00834,DB11575,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@@]12C[C@@]1([H])OC(O)=N[C@]([H])(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=C(CCCCC2)N=C2C=CC(OC)=CC2=N1)C(C)(C)C
176348,176363,DB01263,DB11575,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,[H][C@@]12C[C@@]1([H])OC(O)=N[C@]([H])(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=C(CCCCC2)N=C2C=CC(OC)=CC2=N1)C(C)(C)C
176356,176371,DB01167,DB11575,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,[H][C@@]12C[C@@]1([H])OC(O)=N[C@]([H])(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=C(CCCCC2)N=C2C=CC(OC)=CC2=N1)C(C)(C)C
176359,176374,DB00257,DB11575,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12C[C@@]1([H])OC(O)=N[C@]([H])(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=C(CCCCC2)N=C2C=CC(OC)=CC2=N1)C(C)(C)C
176363,176378,DB00246,DB11575,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,[H][C@@]12C[C@@]1([H])OC(O)=N[C@]([H])(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=C(CCCCC2)N=C2C=CC(OC)=CC2=N1)C(C)(C)C
176365,176380,DB05521,DB11575,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,[H][C@@]12C[C@@]1([H])OC(O)=N[C@]([H])(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=C(CCCCC2)N=C2C=CC(OC)=CC2=N1)C(C)(C)C
176374,176389,DB01072,DB11575,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@@]12C[C@@]1([H])OC(O)=N[C@]([H])(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=C(CCCCC2)N=C2C=CC(OC)=CC2=N1)C(C)(C)C
176381,176396,DB01232,DB11575,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,[H][C@@]12C[C@@]1([H])OC(O)=N[C@]([H])(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=C(CCCCC2)N=C2C=CC(OC)=CC2=N1)C(C)(C)C
176383,176398,DB04868,DB11575,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,[H][C@@]12C[C@@]1([H])OC(O)=N[C@]([H])(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=C(CCCCC2)N=C2C=CC(OC)=CC2=N1)C(C)(C)C
176384,176399,DB00320,DB11575,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,[H][C@@]12C[C@@]1([H])OC(O)=N[C@]([H])(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=C(CCCCC2)N=C2C=CC(OC)=CC2=N1)C(C)(C)C
176387,176402,DB09063,DB11575,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,[H][C@@]12C[C@@]1([H])OC(O)=N[C@]([H])(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=C(CCCCC2)N=C2C=CC(OC)=CC2=N1)C(C)(C)C
176391,176406,DB08820,DB11575,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,[H][C@@]12C[C@@]1([H])OC(O)=N[C@]([H])(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=C(CCCCC2)N=C2C=CC(OC)=CC2=N1)C(C)(C)C
176405,176420,DB00312,DB00136,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
176419,176434,DB06786,DB00136,12,validation,[H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
176420,176435,DB06781,DB00136,12,validation,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
176426,176441,DB00176,DB00136,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
176428,176443,DB09095,DB00136,12,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
176437,176452,DB00663,DB00136,12,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
176444,176459,DB00687,DB00136,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
176447,176462,DB01260,DB00136,12,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
176451,176466,DB00596,DB00136,12,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
176452,176467,DB00253,DB00136,12,validation,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
176455,176470,DB01708,DB00136,12,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@]([H])(O)CC[C@]12C,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
176456,176471,DB00288,DB00136,12,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
176461,176476,DB00741,DB00136,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
176464,176479,DB01130,DB00136,12,validation,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
176471,176486,DB00285,DB00136,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
176473,176488,DB01263,DB00136,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
176475,176490,DB00196,DB00136,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
176491,176506,DB00289,DB00136,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
176498,176513,DB09054,DB00136,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
176501,176516,DB00199,DB00136,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
176508,176523,DB04868,DB00136,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
176512,176527,DB09063,DB00136,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
176516,176531,DB08820,DB00136,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
176520,176535,DB00658,DB00136,8,validation,NCC=C.ClCC1CO1,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
176522,176537,DB01609,DB00136,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
176523,176538,DB00615,DB00683,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176524,176539,DB01045,DB00683,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176528,176543,DB00312,DB00683,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176530,176545,DB01201,DB00683,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176533,176548,DB00559,DB00683,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176536,176551,DB01601,DB00683,9,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176538,176553,DB01118,DB00683,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176541,176556,DB00254,DB00683,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176543,176558,DB06605,DB00683,9,validation,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176544,176559,DB00661,DB00683,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176547,176562,DB00208,DB00683,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176560,176575,DB01104,DB00683,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176562,176577,DB00619,DB00683,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176573,176588,DB00203,DB00683,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176577,176592,DB00220,DB00683,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176578,176593,DB08865,DB00683,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176581,176596,DB01167,DB00683,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176584,176599,DB00257,DB00683,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176594,176609,DB00270,DB00683,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176600,176615,DB06636,DB00683,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176613,176628,DB00366,DB00683,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176615,176630,DB08883,DB00683,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176616,176631,DB00611,DB00683,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176619,176634,DB00450,DB00683,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176621,176636,DB09072,DB00683,53,validation,[Na+].OCCCC([O-])=O,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176624,176639,DB00404,DB00683,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176626,176641,DB00295,DB00683,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176627,176642,DB00318,DB00683,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176631,176646,DB00206,DB00683,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176637,176652,DB00628,DB00683,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176640,176655,DB01589,DB00683,9,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176648,176663,DB00248,DB00683,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176649,176664,DB01200,DB00683,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
176650,176665,DB01253,DB00683,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
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176860,176875,DB01045,DB00916,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CC1=NC=C(N1CCO)[N+]([O-])=O
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176988,177003,DB00208,DB11581,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CC1(C)CCC(CN2CCN(CC2)C2=CC=C(C(=O)NS(=O)(=O)C3=CC=C(NCC4CCOCC4)C(=C3)[N+]([O-])=O)C(OC3=CN=C4NC=CC4=C3)=C2)=C(C1)C1=CC=C(Cl)C=C1
176999,177014,DB00203,DB11581,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CC1(C)CCC(CN2CCN(CC2)C2=CC=C(C(=O)NS(=O)(=O)C3=CC=C(NCC4CCOCC4)C(=C3)[N+]([O-])=O)C(OC3=CN=C4NC=CC4=C3)=C2)=C(C1)C1=CC=C(Cl)C=C1
177001,177016,DB01319,DB11581,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CC1(C)CCC(CN2CCN(CC2)C2=CC=C(C(=O)NS(=O)(=O)C3=CC=C(NCC4CCOCC4)C(=C3)[N+]([O-])=O)C(OC3=CN=C4NC=CC4=C3)=C2)=C(C1)C1=CC=C(Cl)C=C1
177004,177019,DB00648,DB11581,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CC1(C)CCC(CN2CCN(CC2)C2=CC=C(C(=O)NS(=O)(=O)C3=CC=C(NCC4CCOCC4)C(=C3)[N+]([O-])=O)C(OC3=CN=C4NC=CC4=C3)=C2)=C(C1)C1=CC=C(Cl)C=C1
177012,177027,DB01211,DB11581,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CC1(C)CCC(CN2CCN(CC2)C2=CC=C(C(=O)NS(=O)(=O)C3=CC=C(NCC4CCOCC4)C(=C3)[N+]([O-])=O)C(OC3=CN=C4NC=CC4=C3)=C2)=C(C1)C1=CC=C(Cl)C=C1
177013,177028,DB00246,DB11581,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CC1(C)CCC(CN2CCN(CC2)C2=CC=C(C(=O)NS(=O)(=O)C3=CC=C(NCC4CCOCC4)C(=C3)[N+]([O-])=O)C(OC3=CN=C4NC=CC4=C3)=C2)=C(C1)C1=CC=C(Cl)C=C1
177018,177033,DB00188,DB11581,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CC1(C)CCC(CN2CCN(CC2)C2=CC=C(C(=O)NS(=O)(=O)C3=CC=C(NCC4CCOCC4)C(=C3)[N+]([O-])=O)C(OC3=CN=C4NC=CC4=C3)=C2)=C(C1)C1=CC=C(Cl)C=C1
177020,177035,DB00224,DB11581,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CC1(C)CCC(CN2CCN(CC2)C2=CC=C(C(=O)NS(=O)(=O)C3=CC=C(NCC4CCOCC4)C(=C3)[N+]([O-])=O)C(OC3=CN=C4NC=CC4=C3)=C2)=C(C1)C1=CC=C(Cl)C=C1
177023,177038,DB09054,DB11581,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,CC1(C)CCC(CN2CCN(CC2)C2=CC=C(C(=O)NS(=O)(=O)C3=CC=C(NCC4CCOCC4)C(=C3)[N+]([O-])=O)C(OC3=CN=C4NC=CC4=C3)=C2)=C(C1)C1=CC=C(Cl)C=C1
177030,177045,DB08899,DB11581,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,CC1(C)CCC(CN2CCN(CC2)C2=CC=C(C(=O)NS(=O)(=O)C3=CC=C(NCC4CCOCC4)C(=C3)[N+]([O-])=O)C(OC3=CN=C4NC=CC4=C3)=C2)=C(C1)C1=CC=C(Cl)C=C1
177031,177046,DB08873,DB11581,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CC1(C)CCC(CN2CCN(CC2)C2=CC=C(C(=O)NS(=O)(=O)C3=CC=C(NCC4CCOCC4)C(=C3)[N+]([O-])=O)C(OC3=CN=C4NC=CC4=C3)=C2)=C(C1)C1=CC=C(Cl)C=C1
177034,177049,DB04868,DB11581,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CC1(C)CCC(CN2CCN(CC2)C2=CC=C(C(=O)NS(=O)(=O)C3=CC=C(NCC4CCOCC4)C(=C3)[N+]([O-])=O)C(OC3=CN=C4NC=CC4=C3)=C2)=C(C1)C1=CC=C(Cl)C=C1
177035,177050,DB00320,DB11581,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CC1(C)CCC(CN2CCN(CC2)C2=CC=C(C(=O)NS(=O)(=O)C3=CC=C(NCC4CCOCC4)C(=C3)[N+]([O-])=O)C(OC3=CN=C4NC=CC4=C3)=C2)=C(C1)C1=CC=C(Cl)C=C1
177036,177051,DB00531,DB11581,17,validation,ClCCN(CCCl)P1(=O)NCCCO1,CC1(C)CCC(CN2CCN(CC2)C2=CC=C(C(=O)NS(=O)(=O)C3=CC=C(NCC4CCOCC4)C(=C3)[N+]([O-])=O)C(OC3=CN=C4NC=CC4=C3)=C2)=C(C1)C1=CC=C(Cl)C=C1
177043,177058,DB01248,DB11581,25,validation,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,CC1(C)CCC(CN2CCN(CC2)C2=CC=C(C(=O)NS(=O)(=O)C3=CC=C(NCC4CCOCC4)C(=C3)[N+]([O-])=O)C(OC3=CN=C4NC=CC4=C3)=C2)=C(C1)C1=CC=C(Cl)C=C1
177047,177062,DB08820,DB11581,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CC1(C)CCC(CN2CCN(CC2)C2=CC=C(C(=O)NS(=O)(=O)C3=CC=C(NCC4CCOCC4)C(=C3)[N+]([O-])=O)C(OC3=CN=C4NC=CC4=C3)=C2)=C(C1)C1=CC=C(Cl)C=C1
177048,177063,DB02703,DB11581,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CC1(C)CCC(CN2CCN(CC2)C2=CC=C(C(=O)NS(=O)(=O)C3=CC=C(NCC4CCOCC4)C(=C3)[N+]([O-])=O)C(OC3=CN=C4NC=CC4=C3)=C2)=C(C1)C1=CC=C(Cl)C=C1
177051,177066,DB01396,DB11581,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,CC1(C)CCC(CN2CCN(CC2)C2=CC=C(C(=O)NS(=O)(=O)C3=CC=C(NCC4CCOCC4)C(=C3)[N+]([O-])=O)C(OC3=CN=C4NC=CC4=C3)=C2)=C(C1)C1=CC=C(Cl)C=C1
177061,177076,DB01320,DB11613,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1[C@@]([H])(C)CC[C@@]1([H])C1=NC2=C(N1)C1=CC3=C(C=C1C=C2)C1=C(CO3)C=C(C=C1)C1=CN=C(N1)[C@]1([H])C[C@]([H])(COC)CN1C(=O)[C@]([H])(N=C(O)OC)C1=CC=CC=C1
177070,177085,DB00559,DB11613,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1[C@@]([H])(C)CC[C@@]1([H])C1=NC2=C(N1)C1=CC3=C(C=C1C=C2)C1=C(CO3)C=C(C=C1)C1=CN=C(N1)[C@]1([H])C[C@]([H])(COC)CN1C(=O)[C@]([H])(N=C(O)OC)C1=CC=CC=C1
177071,177086,DB09280,DB11613,9,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1[C@@]([H])(C)CC[C@@]1([H])C1=NC2=C(N1)C1=CC3=C(C=C1C=C2)C1=C(CO3)C=C(C=C1)C1=CN=C(N1)[C@]1([H])C[C@]([H])(COC)CN1C(=O)[C@]([H])(N=C(O)OC)C1=CC=CC=C1
177073,177088,DB00705,DB11613,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1[C@@]([H])(C)CC[C@@]1([H])C1=NC2=C(N1)C1=CC3=C(C=C1C=C2)C1=C(CO3)C=C(C=C1)C1=CN=C(N1)[C@]1([H])C[C@]([H])(COC)CN1C(=O)[C@]([H])(N=C(O)OC)C1=CC=CC=C1
177084,177099,DB00343,DB11613,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1[C@@]([H])(C)CC[C@@]1([H])C1=NC2=C(N1)C1=CC3=C(C=C1C=C2)C1=C(CO3)C=C(C=C1)C1=CN=C(N1)[C@]1([H])C[C@]([H])(COC)CN1C(=O)[C@]([H])(N=C(O)OC)C1=CC=CC=C1
177086,177101,DB00468,DB11613,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1[C@@]([H])(C)CC[C@@]1([H])C1=NC2=C(N1)C1=CC3=C(C=C1C=C2)C1=C(CO3)C=C(C=C1)C1=CN=C(N1)[C@]1([H])C[C@]([H])(COC)CN1C(=O)[C@]([H])(N=C(O)OC)C1=CC=CC=C1
177089,177104,DB01151,DB11613,5,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1[C@@]([H])(C)CC[C@@]1([H])C1=NC2=C(N1)C1=CC3=C(C=C1C=C2)C1=C(CO3)C=C(C=C1)C1=CN=C(N1)[C@]1([H])C[C@]([H])(COC)CN1C(=O)[C@]([H])(N=C(O)OC)C1=CC=CC=C1
177093,177108,DB00398,DB11613,5,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1[C@@]([H])(C)CC[C@@]1([H])C1=NC2=C(N1)C1=CC3=C(C=C1C=C2)C1=C(CO3)C=C(C=C1)C1=CN=C(N1)[C@]1([H])C[C@]([H])(COC)CN1C(=O)[C@]([H])(N=C(O)OC)C1=CC=CC=C1
177097,177112,DB00997,DB11613,5,validation,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1[C@@]([H])(C)CC[C@@]1([H])C1=NC2=C(N1)C1=CC3=C(C=C1C=C2)C1=C(CO3)C=C(C=C1)C1=CN=C(N1)[C@]1([H])C[C@]([H])(COC)CN1C(=O)[C@]([H])(N=C(O)OC)C1=CC=CC=C1
177099,177114,DB01132,DB11613,5,validation,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1[C@@]([H])(C)CC[C@@]1([H])C1=NC2=C(N1)C1=CC3=C(C=C1C=C2)C1=C(CO3)C=C(C=C1)C1=CN=C(N1)[C@]1([H])C[C@]([H])(COC)CN1C(=O)[C@]([H])(N=C(O)OC)C1=CC=CC=C1
177100,177115,DB00834,DB11613,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@](N=C(O)OC)(C(C)C)C(=O)N1[C@@]([H])(C)CC[C@@]1([H])C1=NC2=C(N1)C1=CC3=C(C=C1C=C2)C1=C(CO3)C=C(C=C1)C1=CN=C(N1)[C@]1([H])C[C@]([H])(COC)CN1C(=O)[C@]([H])(N=C(O)OC)C1=CC=CC=C1
177101,177116,DB01263,DB11613,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1[C@@]([H])(C)CC[C@@]1([H])C1=NC2=C(N1)C1=CC3=C(C=C1C=C2)C1=C(CO3)C=C(C=C1)C1=CN=C(N1)[C@]1([H])C[C@]([H])(COC)CN1C(=O)[C@]([H])(N=C(O)OC)C1=CC=CC=C1
177102,177117,DB00203,DB11613,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1[C@@]([H])(C)CC[C@@]1([H])C1=NC2=C(N1)C1=CC3=C(C=C1C=C2)C1=C(CO3)C=C(C=C1)C1=CN=C(N1)[C@]1([H])C[C@]([H])(COC)CN1C(=O)[C@]([H])(N=C(O)OC)C1=CC=CC=C1
177104,177119,DB01319,DB11613,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1[C@@]([H])(C)CC[C@@]1([H])C1=NC2=C(N1)C1=CC3=C(C=C1C=C2)C1=C(CO3)C=C(C=C1)C1=CN=C(N1)[C@]1([H])C[C@]([H])(COC)CN1C(=O)[C@]([H])(N=C(O)OC)C1=CC=CC=C1
177115,177130,DB00246,DB11613,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1[C@@]([H])(C)CC[C@@]1([H])C1=NC2=C(N1)C1=CC3=C(C=C1C=C2)C1=C(CO3)C=C(C=C1)C1=CN=C(N1)[C@]1([H])C[C@]([H])(COC)CN1C(=O)[C@]([H])(N=C(O)OC)C1=CC=CC=C1
177120,177135,DB01264,DB11613,5,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1[C@@]([H])(C)CC[C@@]1([H])C1=NC2=C(N1)C1=CC3=C(C=C1C=C2)C1=C(CO3)C=C(C=C1)C1=CN=C(N1)[C@]1([H])C[C@]([H])(COC)CN1C(=O)[C@]([H])(N=C(O)OC)C1=CC=CC=C1
177126,177141,DB09054,DB11613,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1[C@@]([H])(C)CC[C@@]1([H])C1=NC2=C(N1)C1=CC3=C(C=C1C=C2)C1=C(CO3)C=C(C=C1)C1=CN=C(N1)[C@]1([H])C[C@]([H])(COC)CN1C(=O)[C@]([H])(N=C(O)OC)C1=CC=CC=C1
177128,177143,DB06636,DB11613,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1[C@@]([H])(C)CC[C@@]1([H])C1=NC2=C(N1)C1=CC3=C(C=C1C=C2)C1=C(CO3)C=C(C=C1)C1=CN=C(N1)[C@]1([H])C[C@]([H])(COC)CN1C(=O)[C@]([H])(N=C(O)OC)C1=CC=CC=C1
177141,177156,DB01589,DB11613,9,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,[H][C@](N=C(O)OC)(C(C)C)C(=O)N1[C@@]([H])(C)CC[C@@]1([H])C1=NC2=C(N1)C1=CC3=C(C=C1C=C2)C1=C(CO3)C=C(C=C1)C1=CN=C(N1)[C@]1([H])C[C@]([H])(COC)CN1C(=O)[C@]([H])(N=C(O)OC)C1=CC=CC=C1
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177563,177578,DB00557,DB00690,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F
177564,177579,DB00450,DB00690,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F
177565,177580,DB00653,DB00690,53,validation,[Mg++].[O-]S([O-])(=O)=O,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F
177569,177584,DB00404,DB00690,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F
177570,177585,DB00408,DB00690,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F
177582,177597,DB00628,DB00690,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F
177601,177616,DB02703,DB00690,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F
177608,177623,DB01045,DB00346,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1
177611,177626,DB00794,DB00346,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1
177619,177634,DB01601,DB00346,9,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1
177621,177636,DB01118,DB00346,9,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1
177634,177649,DB00227,DB00346,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1
177635,177650,DB00176,DB00346,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1
177639,177654,DB01297,DB00346,73,validation,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1
177646,177661,DB01295,DB00346,73,validation,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1
177648,177663,DB00187,DB00346,73,validation,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1
177652,177667,DB00862,DB00346,66,validation,CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1
177656,177671,DB06267,DB00346,66,validation,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1
177660,177675,DB00648,DB00346,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1
177662,177677,DB01167,DB00346,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1
177672,177687,DB00188,DB00346,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1
177675,177690,DB00976,DB00346,9,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1
177679,177694,DB00091,DB00346,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1
177682,177697,DB08873,DB00346,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1
177691,177706,DB08881,DB00346,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1
177698,177713,DB09570,DB00346,9,validation,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1
177707,177722,DB01045,DB11817,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
177714,177729,DB01201,DB11817,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
177716,177731,DB00559,DB11817,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
177717,177732,DB09280,DB11817,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
177719,177734,DB00705,DB11817,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
177720,177735,DB01118,DB11817,5,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
177726,177741,DB00343,DB11817,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
177731,177746,DB00263,DB11817,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
177734,177749,DB01263,DB11817,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
177735,177750,DB00203,DB11817,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
177741,177756,DB00582,DB11817,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
177745,177760,DB00257,DB11817,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
177749,177764,DB00246,DB11817,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
177751,177766,DB05521,DB11817,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
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177773,177788,DB08912,DB11817,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
177776,177791,DB09073,DB11817,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
177781,177796,DB06717,DB11817,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
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177784,177799,DB01609,DB11817,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
177793,177808,DB00238,DB00745,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1
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178070,178085,DB01656,DB01248,68,validation,FC(F)OC1=C(OCC2CC2)C=C(C=C1)C(=O)NC1=C(Cl)C=NC=C1Cl,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1
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178093,178110,DB00564,DB13179,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
178094,178111,DB00794,DB13179,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
178098,178115,DB01201,DB13179,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
178102,178119,DB01601,DB13179,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
178116,178133,DB00834,DB13179,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
178121,178138,DB00220,DB13179,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
178134,178151,DB00289,DB13179,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
178149,178166,DB01232,DB13179,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
178154,178171,DB00696,DB13179,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
178165,178182,DB00589,DB13179,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
178175,178192,DB00252,DB01431,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@@](O)(CC=C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
178178,178195,DB00564,DB01431,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@@]12CC[C@@](O)(CC=C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
178202,178219,DB01263,DB01431,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,[H][C@@]12CC[C@@](O)(CC=C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
178204,178221,DB00196,DB01431,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@@]12CC[C@@](O)(CC=C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
178206,178223,DB00220,DB01431,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,[H][C@@]12CC[C@@](O)(CC=C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
178210,178227,DB01167,DB01431,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,[H][C@@]12CC[C@@](O)(CC=C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
178212,178229,DB12332,DB01431,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,[H][C@@]12CC[C@@](O)(CC=C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
178216,178233,DB01211,DB01431,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,[H][C@@]12CC[C@@](O)(CC=C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
178222,178239,DB00188,DB01431,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,[H][C@@]12CC[C@@](O)(CC=C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
178226,178243,DB00976,DB01431,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,[H][C@@]12CC[C@@](O)(CC=C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
178231,178248,DB00091,DB01431,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,[H][C@@]12CC[C@@](O)(CC=C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
178238,178255,DB00320,DB01431,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,[H][C@@]12CC[C@@](O)(CC=C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
178239,178256,DB09118,DB01431,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,[H][C@@]12CC[C@@](O)(CC=C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
178244,178261,DB06290,DB01431,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,[H][C@@]12CC[C@@](O)(CC=C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
178245,178262,DB08820,DB01431,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,[H][C@@]12CC[C@@](O)(CC=C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
178250,178267,DB09330,DB01431,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,[H][C@@]12CC[C@@](O)(CC=C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
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178259,178276,DB00312,DB00169,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
178260,178277,DB00238,DB00169,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
178263,178280,DB09280,DB00169,6,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
178264,178281,DB01601,DB00169,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
178269,178286,DB00661,DB00169,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
178272,178289,DB00227,DB00169,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
178273,178290,DB00176,DB00169,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
178281,178298,DB00196,DB00169,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
178282,178299,DB01319,DB00169,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
178288,178305,DB09074,DB00169,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
178289,178306,DB00257,DB00169,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
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178383,178400,DB01072,DB01349,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1
178384,178401,DB06636,DB01349,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1
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178395,178412,DB00440,DB01349,60,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1
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178407,178424,DB09220,DB01349,60,validation,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1,CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1
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178448,178465,DB00196,DB01183,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,OC1=CC=C2C[C@H]3N(CC=C)CC[C@@]45[C@@H](OC1=C24)C(=O)CC[C@@]35O
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178468,178485,DB00270,DB01183,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,OC1=CC=C2C[C@H]3N(CC=C)CC[C@@]45[C@@H](OC1=C24)C(=O)CC[C@@]35O
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178493,178510,DB00678,DB01183,5,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,OC1=CC=C2C[C@H]3N(CC=C)CC[C@@]45[C@@H](OC1=C24)C(=O)CC[C@@]35O
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178513,178530,DB00238,DB00969,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)NC=N1)CC2
178530,178547,DB00343,DB00969,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)NC=N1)CC2
178532,178549,DB00468,DB00969,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)NC=N1)CC2
178533,178550,DB00359,DB00969,5,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)NC=N1)CC2
178534,178551,DB00227,DB00969,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)NC=N1)CC2
178537,178554,DB01149,DB00969,9,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)NC=N1)CC2
178550,178567,DB00220,DB00969,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)NC=N1)CC2
178551,178568,DB08865,DB00969,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)NC=N1)CC2
178566,178583,DB00289,DB00969,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)NC=N1)CC2
178567,178584,DB01264,DB00969,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)NC=N1)CC2
178570,178587,DB00224,DB00969,9,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)NC=N1)CC2
178584,178601,DB08873,DB00969,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)NC=N1)CC2
178585,178602,DB01232,DB00969,9,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)NC=N1)CC2
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178599,178616,DB00440,DB00969,5,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)NC=N1)CC2
178600,178617,DB09063,DB00969,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)NC=N1)CC2
178601,178618,DB00177,DB00969,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)NC=N1)CC2
178611,178628,DB05219,DB00969,5,validation,OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2,CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)NC=N1)CC2
178618,178635,DB08820,DB00969,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)NC=N1)CC2
178619,178636,DB02703,DB00969,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)NC=N1)CC2
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178631,178648,DB01174,DB01012,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12
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178644,178661,DB00227,DB01012,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12
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178660,178677,DB01026,DB01012,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12
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178713,178730,DB00418,DB01198,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
178715,178732,DB00474,DB01198,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
178717,178734,DB01601,DB01198,9,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
178720,178737,DB00924,DB01198,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
178724,178741,DB00412,DB01198,5,validation,CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
178725,178742,DB01097,DB01198,5,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
178730,178747,DB08880,DB01198,5,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
178733,178750,DB01015,DB01198,5,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
178735,178752,DB00468,DB01198,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
178745,178762,DB00619,DB01198,9,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
178746,178763,DB00263,DB01198,9,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
178750,178767,DB00834,DB01198,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
178752,178769,DB00203,DB01198,9,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
178753,178770,DB00484,DB01198,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
178756,178773,DB01319,DB01198,9,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
178762,178779,DB09074,DB01198,9,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
178765,178782,DB00243,DB01198,9,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
178770,178787,DB00246,DB01198,9,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
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178776,178793,DB01264,DB01198,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
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178856,178873,DB00497,DB01198,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
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178864,178881,DB01259,DB01198,5,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
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178875,178892,DB00544,DB01198,5,validation,FC1=CNC(=O)NC1=O,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
178881,178898,DB00549,DB01198,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
178883,178900,DB06201,DB01198,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
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178982,178999,DB01320,DB00553,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=C2OC(=O)C=CC2=CC2=C1OC=C2
178986,179003,DB00312,DB00553,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,COC1=C2OC(=O)C=CC2=CC2=C1OC=C2
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179003,179020,DB00619,DB00553,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,COC1=C2OC(=O)C=CC2=CC2=C1OC=C2
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179009,179026,DB00196,DB00553,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,COC1=C2OC(=O)C=CC2=CC2=C1OC=C2
179015,179032,DB01167,DB00553,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COC1=C2OC(=O)C=CC2=CC2=C1OC=C2
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179028,179045,DB00188,DB00553,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,COC1=C2OC(=O)C=CC2=CC2=C1OC=C2
179033,179050,DB09054,DB00553,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,COC1=C2OC(=O)C=CC2=CC2=C1OC=C2
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179039,179056,DB08899,DB00553,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,COC1=C2OC(=O)C=CC2=CC2=C1OC=C2
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179051,179068,DB08820,DB00553,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,COC1=C2OC(=O)C=CC2=CC2=C1OC=C2
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179079,179096,DB00619,DB00822,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,CCN(CC)C(=S)SSC(=S)N(CC)CC
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179085,179102,DB00196,DB00822,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CCN(CC)C(=S)SSC(=S)N(CC)CC
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179122,179139,DB00916,DB00822,25,validation,CC1=NC=C(N1CCO)[N+]([O-])=O,CCN(CC)C(=S)SSC(=S)N(CC)CC
179126,179143,DB09073,DB00822,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CCN(CC)C(=S)SSC(=S)N(CC)CC
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179440,179457,DB00270,DB00549,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C
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179496,179513,DB01045,DB06710,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
179512,179529,DB00661,DB06710,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
179521,179538,DB00547,DB06710,57,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
179523,179540,DB00176,DB06710,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
179532,179549,DB00588,DB06710,57,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
179540,179557,DB00715,DB06710,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
179542,179559,DB00873,DB06710,57,validation,[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
179551,179568,DB01104,DB06710,5,validation,CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
179564,179581,DB02187,DB06710,57,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
179566,179583,DB01130,DB06710,57,validation,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
179571,179588,DB00180,DB06710,57,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
179573,179590,DB00997,DB06710,5,validation,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
179589,179606,DB01026,DB06710,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
179594,179611,DB00289,DB06710,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
179601,179618,DB09054,DB06710,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
179609,179626,DB08933,DB06710,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
179619,179636,DB08881,DB06710,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
179622,179639,DB09073,DB06710,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
179629,179646,DB01396,DB06710,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
179630,179647,DB01078,DB06710,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
179631,179648,DB00511,DB06710,16,validation,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1,[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
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179640,179657,DB00794,DB12267,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,COC1=CC(=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)N1CCC(CC1)N1CCN(C)CC1
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179666,179683,DB01132,DB12267,5,validation,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,COC1=CC(=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)N1CCC(CC1)N1CCN(C)CC1
179669,179686,DB00196,DB12267,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,COC1=CC(=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)N1CCC(CC1)N1CCN(C)CC1
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179708,179725,DB09063,DB12267,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,COC1=CC(=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)N1CCC(CC1)N1CCN(C)CC1
179710,179727,DB00678,DB12267,5,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,COC1=CC(=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)N1CCC(CC1)N1CCN(C)CC1
179729,179746,DB01174,DB00717,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
179732,179749,DB01201,DB00717,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
179733,179750,DB00673,DB00717,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
179736,179753,DB01601,DB00717,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
179741,179758,DB00661,DB00717,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
179748,179765,DB00263,DB00717,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
179750,179767,DB00834,DB00717,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
179758,179775,DB00582,DB00717,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
179759,179776,DB01167,DB00717,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
179771,179788,DB00188,DB00717,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
179772,179789,DB00270,DB00717,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
179779,179796,DB00199,DB00717,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
179781,179798,DB00283,DB00717,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
179784,179801,DB01232,DB00717,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
179789,179806,DB08912,DB00717,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
179799,179816,DB09343,DB00717,12,validation,ClC1=C(CN2CCCC2=N)NC(=O)NC1=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
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179806,179823,DB01320,DB05381,6,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,NCCC1=CNC=N1
179816,179833,DB09280,DB05381,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,NCCC1=CNC=N1
179818,179835,DB00705,DB05381,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,NCCC1=CNC=N1
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179831,179848,DB00227,DB05381,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,NCCC1=CNC=N1
179838,179855,DB00619,DB05381,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,NCCC1=CNC=N1
179845,179862,DB01319,DB05381,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,NCCC1=CNC=N1
179855,179872,DB01026,DB05381,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,NCCC1=CNC=N1
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179870,179887,DB01072,DB05381,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,NCCC1=CNC=N1
179871,179888,DB06636,DB05381,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,NCCC1=CNC=N1
179874,179891,DB00199,DB05381,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,NCCC1=CNC=N1
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179892,179909,DB00353,DB05381,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,NCCC1=CNC=N1
179901,179918,DB01029,DB05381,5,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,NCCC1=CNC=N1
179904,179921,DB00205,DB05381,5,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,NCCC1=CNC=N1
179905,179922,DB00544,DB05381,5,validation,FC1=CNC(=O)NC1=O,NCCC1=CNC=N1
179908,179925,DB00322,DB05381,5,validation,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O,NCCC1=CNC=N1
179910,179927,DB06290,DB05381,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,NCCC1=CNC=N1
179911,179928,DB00549,DB05381,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,NCCC1=CNC=N1
179916,179933,DB08820,DB05381,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,NCCC1=CNC=N1
179919,179936,DB06717,DB05381,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,NCCC1=CNC=N1
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179949,179966,DB00834,DB01256,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@]12CC[C@]([H])(C[C@]([H])(C1)SCC(=O)O[C@]1([H])C[C@@](C)(C=C)[C@@]([H])(O)[C@]([H])(C)[C@]34CCC(=O)[C@@]3([H])[C@@]1(C)[C@]([H])(C)CC4)N2C
179950,179967,DB01263,DB01256,9,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,[H][C@]12CC[C@]([H])(C[C@]([H])(C1)SCC(=O)O[C@]1([H])C[C@@](C)(C=C)[C@@]([H])(O)[C@]([H])(C)[C@]34CCC(=O)[C@@]3([H])[C@@]1(C)[C@]([H])(C)CC4)N2C
179962,179979,DB00243,DB01256,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,[H][C@]12CC[C@]([H])(C[C@]([H])(C1)SCC(=O)O[C@]1([H])C[C@@](C)(C=C)[C@@]([H])(O)[C@]([H])(C)[C@]34CCC(=O)[C@@]3([H])[C@@]1(C)[C@]([H])(C)CC4)N2C
179964,179981,DB01211,DB01256,9,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,[H][C@]12CC[C@]([H])(C[C@]([H])(C1)SCC(=O)O[C@]1([H])C[C@@](C)(C=C)[C@@]([H])(O)[C@]([H])(C)[C@]34CCC(=O)[C@@]3([H])[C@@]1(C)[C@]([H])(C)CC4)N2C
179967,179984,DB05521,DB01256,9,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,[H][C@]12CC[C@]([H])(C[C@]([H])(C1)SCC(=O)O[C@]1([H])C[C@@](C)(C=C)[C@@]([H])(O)[C@]([H])(C)[C@]34CCC(=O)[C@@]3([H])[C@@]1(C)[C@]([H])(C)CC4)N2C
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179976,179993,DB01072,DB01256,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[H][C@]12CC[C@]([H])(C[C@]([H])(C1)SCC(=O)O[C@]1([H])C[C@@](C)(C=C)[C@@]([H])(O)[C@]([H])(C)[C@]34CCC(=O)[C@@]3([H])[C@@]1(C)[C@]([H])(C)CC4)N2C
179978,179995,DB00199,DB01256,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,[H][C@]12CC[C@]([H])(C[C@]([H])(C1)SCC(=O)O[C@]1([H])C[C@@](C)(C=C)[C@@]([H])(O)[C@]([H])(C)[C@]34CCC(=O)[C@@]3([H])[C@@]1(C)[C@]([H])(C)CC4)N2C
179980,179997,DB00283,DB01256,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,[H][C@]12CC[C@]([H])(C[C@]([H])(C1)SCC(=O)O[C@]1([H])C[C@@](C)(C=C)[C@@]([H])(O)[C@]([H])(C)[C@]34CCC(=O)[C@@]3([H])[C@@]1(C)[C@]([H])(C)CC4)N2C
179987,180004,DB09118,DB01256,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,[H][C@]12CC[C@]([H])(C[C@]([H])(C1)SCC(=O)O[C@]1([H])C[C@@](C)(C=C)[C@@]([H])(O)[C@]([H])(C)[C@]34CCC(=O)[C@@]3([H])[C@@]1(C)[C@]([H])(C)CC4)N2C
179990,180007,DB08881,DB01256,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,[H][C@]12CC[C@]([H])(C[C@]([H])(C1)SCC(=O)O[C@]1([H])C[C@@](C)(C=C)[C@@]([H])(O)[C@]([H])(C)[C@]34CCC(=O)[C@@]3([H])[C@@]1(C)[C@]([H])(C)CC4)N2C
179991,180008,DB09073,DB01256,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,[H][C@]12CC[C@]([H])(C[C@]([H])(C1)SCC(=O)O[C@]1([H])C[C@@](C)(C=C)[C@@]([H])(O)[C@]([H])(C)[C@]34CCC(=O)[C@@]3([H])[C@@]1(C)[C@]([H])(C)CC4)N2C
179995,180012,DB09048,DB01256,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,[H][C@]12CC[C@]([H])(C[C@]([H])(C1)SCC(=O)O[C@]1([H])C[C@@](C)(C=C)[C@@]([H])(O)[C@]([H])(C)[C@]34CCC(=O)[C@@]3([H])[C@@]1(C)[C@]([H])(C)CC4)N2C
180016,180033,DB01254,DB06267,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C
180017,180034,DB00661,DB06267,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C
180028,180045,DB00203,DB06267,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C
180031,180048,DB01319,DB06267,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C
180054,180071,DB01072,DB06267,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C
180061,180078,DB08873,DB06267,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C
180063,180080,DB08933,DB06267,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C
180066,180083,DB00898,DB06267,66,validation,CCO,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C
180067,180084,DB09118,DB06267,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C
180068,180085,DB08912,DB06267,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C
180073,180090,DB00360,DB06267,66,validation,[H][C@@]1(CNC2=C(N1)C(=O)NC(N)=N2)[C@@H](O)[C@H](C)O,CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C
180093,180110,DB09280,DB01008,6,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CS(=O)(=O)OCCCCOS(C)(=O)=O
180095,180112,DB01601,DB01008,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CS(=O)(=O)OCCCCOS(C)(=O)=O
180099,180116,DB01254,DB01008,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CS(=O)(=O)OCCCCOS(C)(=O)=O
180113,180130,DB00738,DB01008,9,validation,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1,CS(=O)(=O)OCCCCOS(C)(=O)=O
180116,180133,DB00834,DB01008,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CS(=O)(=O)OCCCCOS(C)(=O)=O
180121,180138,DB00220,DB01008,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CS(=O)(=O)OCCCCOS(C)(=O)=O
180128,180145,DB00257,DB01008,9,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CS(=O)(=O)OCCCCOS(C)(=O)=O
180129,180146,DB00243,DB01008,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,CS(=O)(=O)OCCCCOS(C)(=O)=O
180130,180147,DB01026,DB01008,9,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CS(=O)(=O)OCCCCOS(C)(=O)=O
180146,180163,DB00091,DB01008,9,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CS(=O)(=O)OCCCCOS(C)(=O)=O
180156,180173,DB01188,DB01008,9,validation,CC1=CC(=O)N(O)C(=C1)C1CCCCC1,CS(=O)(=O)OCCCCOS(C)(=O)=O
180158,180175,DB00525,DB01008,9,validation,CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1,CS(=O)(=O)OCCCCOS(C)(=O)=O
180159,180176,DB00520,DB01008,9,validation,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN,CS(=O)(=O)OCCCCOS(C)(=O)=O
180160,180177,DB02513,DB01008,9,validation,CC(C)C1=CC=C(C)C=C1O,CS(=O)(=O)OCCCCOS(C)(=O)=O
180161,180178,DB09041,DB01008,9,validation,OB1OCC2=CC(F)=CC=C12,CS(=O)(=O)OCCCCOS(C)(=O)=O
180168,180185,DB01243,DB01008,9,validation,OC1=C(Cl)C=C(Cl)C2=C1N=CC=C2,CS(=O)(=O)OCCCCOS(C)(=O)=O
180169,180186,DB01157,DB01008,9,validation,COC1=CC(NCC2=C(C)C3=C(C=C2)N=C(N)N=C3N)=CC(OC)=C1OC,CS(=O)(=O)OCCCCOS(C)(=O)=O
180172,180189,DB00681,DB01008,9,validation,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2,CS(=O)(=O)OCCCCOS(C)(=O)=O
180174,180191,DB09040,DB01008,9,validation,C[C@@H](N1CCC(=C)CC1)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CS(=O)(=O)OCCCCOS(C)(=O)=O
180178,180195,DB04794,DB01008,9,validation,C1=CN(C=N1)C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1,CS(=O)(=O)OCCCCOS(C)(=O)=O
180179,180196,DB00877,DB01008,9,validation,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC,CS(=O)(=O)OCCCCOS(C)(=O)=O
180191,180208,DB09063,DB01008,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,CS(=O)(=O)OCCCCOS(C)(=O)=O
180196,180213,DB01656,DB01008,68,validation,FC(F)OC1=C(OCC2CC2)C=C(C=C1)C(=O)NC1=C(Cl)C=NC=C1Cl,CS(=O)(=O)OCCCCOS(C)(=O)=O
180201,180218,DB08820,DB01008,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CS(=O)(=O)OCCCCOS(C)(=O)=O
180203,180220,DB09048,DB01008,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CS(=O)(=O)OCCCCOS(C)(=O)=O
180204,180221,DB06717,DB01008,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CS(=O)(=O)OCCCCOS(C)(=O)=O
180208,180225,DB01092,DB01008,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,CS(=O)(=O)OCCCCOS(C)(=O)=O
180210,180227,DB01609,DB01008,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CS(=O)(=O)OCCCCOS(C)(=O)=O
180224,180241,DB00705,DB00440,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC
180230,180247,DB08816,DB00440,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC
180232,180249,DB08880,DB00440,5,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC
180237,180254,DB00176,DB00440,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC
180240,180257,DB01124,DB00440,5,validation,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC
180243,180260,DB00619,DB00440,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC
180244,180261,DB00263,DB00440,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC
180246,180263,DB00834,DB00440,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC
180254,180271,DB01167,DB00440,5,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC
180257,180274,DB00257,DB00440,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC
180261,180278,DB00625,DB00440,5,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC
180272,180289,DB06636,DB00440,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC
180273,180290,DB06414,DB00440,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC
180276,180293,DB00622,DB00440,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC
180284,180301,DB00338,DB00440,5,validation,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC
180292,180309,DB09063,DB00440,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC
180307,180324,DB06717,DB00440,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC
180315,180332,DB00312,DB00842,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
180317,180334,DB01201,DB00842,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
180328,180345,DB00661,DB00842,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
180333,180350,DB00176,DB00842,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
180337,180354,DB00263,DB00842,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
180346,180363,DB00220,DB00842,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
180348,180365,DB00648,DB00842,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
180360,180377,DB05521,DB00842,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
180396,180413,DB00408,DB00842,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
180397,180414,DB00295,DB00842,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
180400,180417,DB00327,DB00842,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
180405,180422,DB00237,DB00842,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
180407,180424,DB00652,DB00842,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
180412,180429,DB00490,DB00842,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
180414,180431,DB00818,DB00842,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
180416,180433,DB00454,DB00842,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
180430,180447,DB06201,DB00842,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
180431,180448,DB00651,DB00842,12,validation,CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
180435,180452,DB09048,DB00842,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
180437,180454,DB09330,DB00842,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
180464,180481,DB00263,DB00845,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CC(C)N=C1C=C2N(C3=CC=C(Cl)C=C3)C3=C(C=CC=C3)N=C2C=C1NC1=CC=C(Cl)C=C1
180478,180495,DB00257,DB00845,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)N=C1C=C2N(C3=CC=C(Cl)C=C3)C3=C(C=CC=C3)N=C2C=C1NC1=CC=C(Cl)C=C1
180483,180500,DB05521,DB00845,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CC(C)N=C1C=C2N(C3=CC=C(Cl)C=C3)C3=C(C=CC=C3)N=C2C=C1NC1=CC=C(Cl)C=C1
180486,180503,DB00188,DB00845,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CC(C)N=C1C=C2N(C3=CC=C(Cl)C=C3)C3=C(C=CC=C3)N=C2C=C1NC1=CC=C(Cl)C=C1
180488,180505,DB00224,DB00845,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CC(C)N=C1C=C2N(C3=CC=C(Cl)C=C3)C3=C(C=CC=C3)N=C2C=C1NC1=CC=C(Cl)C=C1
180514,180531,DB06290,DB00845,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CC(C)N=C1C=C2N(C3=CC=C(Cl)C=C3)C3=C(C=CC=C3)N=C2C=C1NC1=CC=C(Cl)C=C1
180523,180540,DB01609,DB00845,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CC(C)N=C1C=C2N(C3=CC=C(Cl)C=C3)C3=C(C=CC=C3)N=C2C=C1NC1=CC=C(Cl)C=C1
180528,180545,DB00564,DB00947,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12
180529,180546,DB00794,DB00947,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12
180530,180547,DB01174,DB00947,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12
180531,180548,DB00312,DB00947,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12
180533,180550,DB01201,DB00947,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12
180535,180552,DB00559,DB00947,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12
180536,180553,DB09280,DB00947,6,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12
180540,180557,DB00254,DB00947,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12
180541,180558,DB01254,DB00947,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12
180547,180564,DB01149,DB00947,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12
180550,180567,DB00285,DB00947,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12
180551,180568,DB00834,DB00947,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12
180552,180569,DB01263,DB00947,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12
180553,180570,DB00203,DB00947,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12
180562,180579,DB12332,DB00947,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12
180568,180585,DB04855,DB00947,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12
180570,180587,DB00289,DB00947,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12
180571,180588,DB01264,DB00947,5,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12
180590,180607,DB09118,DB00947,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12
180593,180610,DB00390,DB00947,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12
180598,180615,DB06772,DB00947,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12
180601,180618,DB02703,DB00947,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12
180604,180621,DB01396,DB00947,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12
180606,180623,DB00511,DB00947,16,validation,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12
180614,180631,DB00564,DB01103,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2
180616,180633,DB01174,DB01103,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2
180617,180634,DB00312,DB01103,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2
180628,180645,DB00661,DB01103,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2
180631,180648,DB00608,DB01103,8,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2
180639,180656,DB01263,DB01103,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2
180640,180657,DB00203,DB01103,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2
180642,180659,DB01319,DB01103,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2
180648,180665,DB09074,DB01103,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2
180649,180666,DB12332,DB01103,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2
180658,180675,DB00188,DB01103,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2
180660,180677,DB00224,DB01103,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2
180662,180679,DB00976,DB01103,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2
180664,180681,DB01072,DB01103,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2
180668,180685,DB00283,DB01103,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2
180672,180689,DB08933,DB01103,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2
180675,180692,DB00531,DB01103,17,validation,ClCCN(CCCl)P1(=O)NCCCO1,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2
180676,180693,DB09118,DB01103,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2
180677,180694,DB08912,DB01103,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2
180683,180700,DB08881,DB01103,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2
180688,180705,DB06290,DB01103,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2
180691,180708,DB09048,DB01103,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2
180692,180709,DB06717,DB01103,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2
180693,180710,DB01396,DB01103,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2
180697,180714,DB09330,DB01103,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2
180701,180718,DB01045,DB06237,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1
180712,180729,DB01601,DB06237,9,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1
180713,180730,DB00705,DB06237,9,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1
180717,180734,DB00661,DB06237,9,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1
180719,180736,DB00343,DB06237,9,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1
180723,180740,DB00619,DB06237,9,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1
180724,180741,DB00263,DB06237,9,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1
180726,180743,DB00834,DB06237,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1
180729,180746,DB00203,DB06237,9,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1
180730,180747,DB00820,DB06237,25,validation,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1
180739,180756,DB09074,DB06237,9,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1
180741,180758,DB00257,DB06237,9,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1
180744,180761,DB04871,DB06237,25,validation,C[C@H]1CNCCC2=CC=C(Cl)C=C12,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1
180748,180765,DB05521,DB06237,9,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1
180768,180785,DB04868,DB06237,9,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1
180769,180786,DB00320,DB06237,9,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1
180774,180791,DB11730,DB06237,9,validation,CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(C=N3)N3CCNCC3)N=C2N1C1CCCC1,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1
180777,180794,DB06290,DB06237,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1
180779,180796,DB08820,DB06237,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1
180784,180801,DB09330,DB06237,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1
180787,180804,DB00615,DB01223,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
180788,180805,DB00252,DB01223,8,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
180792,180809,DB00564,DB01223,8,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
180793,180810,DB00794,DB01223,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
180801,180818,DB00418,DB01223,8,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
180804,180821,DB09280,DB01223,6,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
180812,180829,DB00278,DB01223,8,validation,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
180814,180831,DB01208,DB01223,5,validation,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
180818,180835,DB06605,DB01223,8,validation,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
180826,180843,DB06695,DB01223,8,validation,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
180827,180844,DB01059,DB01223,5,validation,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
180834,180851,DB00467,DB01223,5,validation,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
180837,180854,DB00227,DB01223,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
180857,180874,DB00335,DB01223,36,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
180858,180875,DB01193,DB01223,36,validation,CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
180879,180896,DB08865,DB01223,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
180880,180897,DB00648,DB01223,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
180885,180902,DB00257,DB01223,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
180886,180903,DB00243,DB01223,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
180889,180906,DB01211,DB01223,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
180891,180908,DB04855,DB01223,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
180894,180911,DB00951,DB01223,9,validation,NNC(=O)C1=CC=NC=C1,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
180897,180914,DB00188,DB01223,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
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180918,180935,DB09120,DB01223,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
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180936,180953,DB08912,DB01223,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
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180961,180978,DB00701,DB01223,8,validation,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
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180969,180986,DB01064,DB01223,8,validation,CC(C)NCC(O)C1=CC(O)=C(O)C=C1,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
180972,180989,DB09048,DB01223,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
180977,180994,DB04854,DB01223,10,validation,CC(C)COC1=C(C=C(C=C1)C1=NC(C)=C(S1)C(O)=O)C#N,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
180988,181005,DB00673,DB01221,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
180990,181007,DB00559,DB01221,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
180999,181016,DB01254,DB01221,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
181002,181019,DB09167,DB01221,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
181017,181034,DB00715,DB01221,5,validation,FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
181026,181043,DB00263,DB01221,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
181028,181045,DB00230,DB01221,13,validation,CC(C)C[C@H](CN)CC(O)=O,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
181032,181049,DB01263,DB01221,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
181033,181050,DB00203,DB01221,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
181034,181051,DB00484,DB01221,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
181039,181056,DB08865,DB01221,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
181043,181060,DB09074,DB01221,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
181046,181063,DB01026,DB01221,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
181051,181068,DB05521,DB01221,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
181057,181074,DB00224,DB01221,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
181059,181076,DB00976,DB01221,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
181069,181086,DB05812,DB01221,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
181073,181090,DB00363,DB01221,25,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
181091,181108,DB00734,DB01221,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
181092,181109,DB00653,DB01221,53,validation,[Mg++].[O-]S([O-])(=O)=O,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
181103,181120,DB00318,DB01221,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
181113,181130,DB00231,DB01221,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
181117,181134,DB01100,DB01221,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
181118,181135,DB00753,DB01221,25,validation,FC(F)OC(Cl)C(F)(F)F,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
181127,181144,DB00818,DB01221,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
181142,181159,DB01259,DB01221,5,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
181147,181164,DB00177,DB01221,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
181148,181165,DB01029,DB01221,5,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
181150,181167,DB08881,DB01221,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
181158,181175,DB06290,DB01221,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
181160,181177,DB01685,DB01221,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
181167,181184,DB01609,DB01221,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CNC1(CCCCC1=O)C1=CC=CC=C1Cl
181169,181186,DB00252,DB00759,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O
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181172,181189,DB00564,DB00759,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O
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181180,181197,DB09280,DB00759,6,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O
181188,181205,DB00343,DB00759,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O
181194,181211,DB00285,DB00759,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O
181198,181215,DB00196,DB00759,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O
181199,181216,DB01319,DB00759,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O
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181312,181329,DB00091,DB00602,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)O[C@H](C[C@@H]1OC)O[C@H]1[C@@H](C)\C=C\C=C2/CO[C@@H]3[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]4C[C@@H](C\C=C1/C)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C4)[C@]23O.CC[C@@H](C)[C@H]1O[C@@]2(CC[C@@H]1C)O[C@@H]1C\C=C(C)\[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)C4)[C@@H](OC)C3)[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@@H](C1)C2)[C@]34O
181321,181338,DB09118,DB00602,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)O[C@H](C[C@@H]1OC)O[C@H]1[C@@H](C)\C=C\C=C2/CO[C@@H]3[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]4C[C@@H](C\C=C1/C)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C4)[C@]23O.CC[C@@H](C)[C@H]1O[C@@]2(CC[C@@H]1C)O[C@@H]1C\C=C(C)\[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)C4)[C@@H](OC)C3)[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@@H](C1)C2)[C@]34O
181329,181346,DB09048,DB00602,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)O[C@H](C[C@@H]1OC)O[C@H]1[C@@H](C)\C=C\C=C2/CO[C@@H]3[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]4C[C@@H](C\C=C1/C)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C4)[C@]23O.CC[C@@H](C)[C@H]1O[C@@]2(CC[C@@H]1C)O[C@@H]1C\C=C(C)\[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)C4)[C@@H](OC)C3)[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@@H](C1)C2)[C@]34O
181332,181349,DB09330,DB00602,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)O[C@H](C[C@@H]1OC)O[C@H]1[C@@H](C)\C=C\C=C2/CO[C@@H]3[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]4C[C@@H](C\C=C1/C)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C4)[C@]23O.CC[C@@H](C)[C@H]1O[C@@]2(CC[C@@H]1C)O[C@@H]1C\C=C(C)\[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)C4)[C@@H](OC)C3)[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@@H](C1)C2)[C@]34O
181345,181362,DB00559,DB00518,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2
181351,181368,DB01254,DB00518,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2
181355,181372,DB08880,DB00518,8,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2
181358,181375,DB00227,DB00518,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2
181359,181376,DB00176,DB00518,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2
181379,181396,DB01211,DB00518,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2
181380,181397,DB00246,DB00518,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2
181382,181399,DB05521,DB00518,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2
181389,181406,DB09065,DB00518,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2
181393,181410,DB06636,DB00518,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2
181396,181413,DB00091,DB00518,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2
181415,181432,DB01229,DB00518,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2
181417,181434,DB08881,DB00518,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2
181420,181437,DB09073,DB00518,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2
181423,181440,DB06290,DB00518,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2
181424,181441,DB00201,DB00518,5,validation,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2
181431,181448,DB01396,DB00518,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2
181434,181451,DB01092,DB00518,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2
181444,181461,DB01174,DB08828,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1
181446,181463,DB00238,DB08828,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1
181463,181480,DB01015,DB08828,5,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1
181466,181483,DB00227,DB08828,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1
181469,181486,DB00398,DB08828,5,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1
181472,181489,DB01095,DB08828,5,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1
181477,181494,DB01263,DB08828,5,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1
181478,181495,DB00203,DB08828,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1
181481,181498,DB00220,DB08828,5,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1
181484,181501,DB00582,DB08828,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1
181507,181524,DB06414,DB08828,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1
181511,181528,DB00622,DB08828,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1
181513,181530,DB05812,DB08828,5,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1
181514,181531,DB08873,DB08828,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1
181515,181532,DB01232,DB08828,5,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1
181516,181533,DB08933,DB08828,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1
181521,181538,DB09238,DB08828,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1
181524,181541,DB00313,DB08828,5,validation,CCCC(CCC)C(O)=O,CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1
181533,181550,DB00678,DB08828,5,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1
181537,181554,DB01101,DB08828,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1
181544,181561,DB00549,DB08828,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1
181545,181562,DB01685,DB08828,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1
181546,181563,DB08820,DB08828,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1
181548,181565,DB09048,DB08828,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1
181549,181566,DB06717,DB08828,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1
181556,181573,DB00615,DB06636,11,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1
181561,181578,DB00794,DB06636,11,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1
181562,181579,DB01174,DB06636,11,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1
181578,181595,DB01149,DB06636,10,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1
181590,181607,DB01167,DB06636,10,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1
181593,181610,DB01211,DB06636,10,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1
181594,181611,DB00246,DB06636,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1
181600,181617,DB00270,DB06636,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1
181603,181620,DB00976,DB06636,10,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1
181620,181637,DB09073,DB06636,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1
181621,181638,DB06290,DB06636,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1
181625,181642,DB09048,DB06636,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1
181626,181643,DB06717,DB06636,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1
181636,181653,DB00312,DB09054,8,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1
181637,181654,DB00238,DB09054,8,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1
181641,181658,DB01118,DB09054,9,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1
181651,181668,DB05521,DB09054,9,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1
181653,181670,DB00224,DB09054,9,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1
181655,181672,DB00976,DB09054,9,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1
181657,181674,DB09291,DB09054,9,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1
181658,181675,DB08873,DB09054,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1
181666,181683,DB00247,DB09054,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1
181674,181691,DB01320,DB08896,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1
181679,181696,DB00238,DB08896,8,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1
181680,181697,DB01201,DB08896,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1
181683,181700,DB09280,DB08896,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1
181689,181706,DB00208,DB08896,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1
181693,181710,DB01149,DB08896,5,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1
181696,181713,DB00285,DB08896,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1
181698,181715,DB01263,DB08896,9,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1
181705,181722,DB00582,DB08896,9,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1
181710,181727,DB01026,DB08896,9,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1
181711,181728,DB01211,DB08896,9,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1
181715,181732,DB00289,DB08896,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1
181734,181751,DB00531,DB08896,17,validation,ClCCN(CCCl)P1(=O)NCCCO1,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1
181741,181758,DB08912,DB08896,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1
181748,181765,DB06772,DB08896,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1
181754,181771,DB02703,DB08896,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1
181755,181772,DB09048,DB08896,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1
181756,181773,DB06717,DB08896,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1
181760,181777,DB01092,DB08896,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1
181767,181784,DB00564,DB11730,8,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(C=N3)N3CCNCC3)N=C2N1C1CCCC1
181781,181798,DB01167,DB11730,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(C=N3)N3CCNCC3)N=C2N1C1CCCC1
181791,181808,DB01072,DB11730,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(C=N3)N3CCNCC3)N=C2N1C1CCCC1
181795,181812,DB09118,DB11730,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(C=N3)N3CCNCC3)N=C2N1C1CCCC1
181797,181814,DB00615,DB12001,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CCN1CCN(CC2=CC=C(NC3=NC=C(F)C(=N3)C3=CC(F)=C4N=C(C)N(C(C)C)C4=C3)N=C2)CC1
181807,181824,DB00673,DB12001,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CCN1CCN(CC2=CC=C(NC3=NC=C(F)C(=N3)C3=CC(F)=C4N=C(C)N(C(C)C)C4=C3)N=C2)CC1
181813,181830,DB00254,DB12001,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CCN1CCN(CC2=CC=C(NC3=NC=C(F)C(=N3)C3=CC(F)=C4N=C(C)N(C(C)C)C4=C3)N=C2)CC1
181814,181831,DB01254,DB12001,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CCN1CCN(CC2=CC=C(NC3=NC=C(F)C(=N3)C3=CC(F)=C4N=C(C)N(C(C)C)C4=C3)N=C2)CC1
181822,181839,DB00619,DB12001,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,CCN1CCN(CC2=CC=C(NC3=NC=C(F)C(=N3)C3=CC(F)=C4N=C(C)N(C(C)C)C4=C3)N=C2)CC1
181826,181843,DB01263,DB12001,25,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CCN1CCN(CC2=CC=C(NC3=NC=C(F)C(=N3)C3=CC(F)=C4N=C(C)N(C(C)C)C4=C3)N=C2)CC1
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181852,181869,DB01072,DB12001,25,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CCN1CCN(CC2=CC=C(NC3=NC=C(F)C(=N3)C3=CC(F)=C4N=C(C)N(C(C)C)C4=C3)N=C2)CC1
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182109,182126,DB00285,DB09143,9,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,[H][C@]1(C)CN(C[C@@]([H])(C)O1)C1=CC=C(NC(=O)C2=CC=CC(=C2C)C2=CC=C(OC(F)(F)F)C=C2)C=N1
182117,182134,DB00648,DB09143,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,[H][C@]1(C)CN(C[C@@]([H])(C)O1)C1=CC=C(NC(=O)C2=CC=CC(=C2C)C2=CC=C(OC(F)(F)F)C=C2)C=N1
182119,182136,DB01167,DB09143,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,[H][C@]1(C)CN(C[C@@]([H])(C)O1)C1=CC=C(NC(=O)C2=CC=CC(=C2C)C2=CC=C(OC(F)(F)F)C=C2)C=N1
182124,182141,DB01026,DB09143,9,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,[H][C@]1(C)CN(C[C@@]([H])(C)O1)C1=CC=C(NC(=O)C2=CC=CC(=C2C)C2=CC=C(OC(F)(F)F)C=C2)C=N1
182126,182143,DB00246,DB09143,9,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,[H][C@]1(C)CN(C[C@@]([H])(C)O1)C1=CC=C(NC(=O)C2=CC=CC(=C2C)C2=CC=C(OC(F)(F)F)C=C2)C=N1
182130,182147,DB01264,DB09143,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@]1(C)CN(C[C@@]([H])(C)O1)C1=CC=C(NC(=O)C2=CC=CC(=C2C)C2=CC=C(OC(F)(F)F)C=C2)C=N1
182132,182149,DB00270,DB09143,9,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,[H][C@]1(C)CN(C[C@@]([H])(C)O1)C1=CC=C(NC(=O)C2=CC=CC(=C2C)C2=CC=C(OC(F)(F)F)C=C2)C=N1
182134,182151,DB09065,DB09143,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,[H][C@]1(C)CN(C[C@@]([H])(C)O1)C1=CC=C(NC(=O)C2=CC=CC(=C2C)C2=CC=C(OC(F)(F)F)C=C2)C=N1
182135,182152,DB00976,DB09143,9,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,[H][C@]1(C)CN(C[C@@]([H])(C)O1)C1=CC=C(NC(=O)C2=CC=CC(=C2C)C2=CC=C(OC(F)(F)F)C=C2)C=N1
182140,182157,DB00199,DB09143,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,[H][C@]1(C)CN(C[C@@]([H])(C)O1)C1=CC=C(NC(=O)C2=CC=CC(=C2C)C2=CC=C(OC(F)(F)F)C=C2)C=N1
182144,182161,DB08873,DB09143,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,[H][C@]1(C)CN(C[C@@]([H])(C)O1)C1=CC=C(NC(=O)C2=CC=CC(=C2C)C2=CC=C(OC(F)(F)F)C=C2)C=N1
182157,182174,DB09073,DB09143,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,[H][C@]1(C)CN(C[C@@]([H])(C)O1)C1=CC=C(NC(=O)C2=CC=CC(=C2C)C2=CC=C(OC(F)(F)F)C=C2)C=N1
182162,182179,DB09048,DB09143,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,[H][C@]1(C)CN(C[C@@]([H])(C)O1)C1=CC=C(NC(=O)C2=CC=CC(=C2C)C2=CC=C(OC(F)(F)F)C=C2)C=N1
182169,182186,DB01609,DB09143,8,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,[H][C@]1(C)CN(C[C@@]([H])(C)O1)C1=CC=C(NC(=O)C2=CC=CC(=C2C)C2=CC=C(OC(F)(F)F)C=C2)C=N1
182173,182190,DB01320,DB00762,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=C1C=C(OC(=O)N1CCC(CC1)N1CCCCC1)C=C2
182179,182196,DB01201,DB00762,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=C1C=C(OC(=O)N1CCC(CC1)N1CCCCC1)C=C2
182182,182199,DB09280,DB00762,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=C1C=C(OC(=O)N1CCC(CC1)N1CCCCC1)C=C2
182184,182201,DB00705,DB00762,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=C1C=C(OC(=O)N1CCC(CC1)N1CCCCC1)C=C2
182190,182207,DB08880,DB00762,9,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=C1C=C(OC(=O)N1CCC(CC1)N1CCCCC1)C=C2
182193,182210,DB00337,DB00762,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=C1C=C(OC(=O)N1CCC(CC1)N1CCCCC1)C=C2
182194,182211,DB00227,DB00762,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=C1C=C(OC(=O)N1CCC(CC1)N1CCCCC1)C=C2
182206,182223,DB00285,DB00762,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=C1C=C(OC(=O)N1CCC(CC1)N1CCCCC1)C=C2
182208,182225,DB01263,DB00762,9,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=C1C=C(OC(=O)N1CCC(CC1)N1CCCCC1)C=C2
182209,182226,DB00203,DB00762,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=C1C=C(OC(=O)N1CCC(CC1)N1CCCCC1)C=C2
182226,182243,DB01264,DB00762,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=C1C=C(OC(=O)N1CCC(CC1)N1CCCCC1)C=C2
182233,182250,DB01072,DB00762,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=C1C=C(OC(=O)N1CCC(CC1)N1CCCCC1)C=C2
182237,182254,DB00091,DB00762,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=C1C=C(OC(=O)N1CCC(CC1)N1CCCCC1)C=C2
182243,182260,DB00320,DB00762,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=C1C=C(OC(=O)N1CCC(CC1)N1CCCCC1)C=C2
182246,182263,DB09118,DB00762,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=C1C=C(OC(=O)N1CCC(CC1)N1CCCCC1)C=C2
182250,182267,DB01200,DB00762,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=C1C=C(OC(=O)N1CCC(CC1)N1CCCCC1)C=C2
182251,182268,DB01253,DB00762,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=C1C=C(OC(=O)N1CCC(CC1)N1CCCCC1)C=C2
182254,182271,DB00864,DB00762,25,validation,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC,CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=C1C=C(OC(=O)N1CCC(CC1)N1CCCCC1)C=C2
182258,182275,DB08881,DB00762,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=C1C=C(OC(=O)N1CCC(CC1)N1CCCCC1)C=C2
182273,182290,DB01396,DB00762,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=C1C=C(OC(=O)N1CCC(CC1)N1CCCCC1)C=C2
182286,182303,DB01174,DB09102,8,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
182289,182306,DB01201,DB09102,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
182296,182313,DB01254,DB09102,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
182298,182315,DB00208,DB09102,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
182299,182316,DB00343,DB09102,5,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
182315,182332,DB09074,DB09102,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
182322,182339,DB05521,DB09102,9,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
182324,182341,DB01264,DB09102,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
182328,182345,DB09065,DB09102,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
182330,182347,DB09054,DB09102,9,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
182336,182353,DB08899,DB09102,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
182338,182355,DB01232,DB09102,9,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
182345,182362,DB08881,DB09102,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
182352,182369,DB09330,DB09102,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
182360,182377,DB01174,DB06287,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
182362,182379,DB00238,DB06287,6,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
182368,182385,DB01601,DB06287,25,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
182373,182390,DB01254,DB06287,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
182387,182404,DB06228,DB06287,25,validation,ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
182388,182405,DB00619,DB06287,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
182397,182414,DB01263,DB06287,10,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
182406,182423,DB09074,DB06287,5,validation,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
182411,182428,DB00246,DB06287,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
182416,182433,DB00188,DB06287,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
182422,182439,DB01072,DB06287,25,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
182430,182447,DB04868,DB06287,5,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
182434,182451,DB09118,DB06287,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
182444,182461,DB00864,DB06287,25,validation,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
182445,182462,DB01321,DB06287,25,validation,CO[C@H]1[C@H](OC(=O)C)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)CC(C)C)[C@](C)(O)C2)[C@H](N(C)C)[C@H]1O,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
182448,182465,DB01340,DB06287,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
182456,182473,DB00790,DB06287,25,validation,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
182472,182489,DB09570,DB06287,25,validation,[H][C@@](CC(C)C)(N=C(O)CN=C(O)C1=C(Cl)C=CC(Cl)=C1)B(O)O,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
182476,182493,DB08820,DB06287,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
182483,182500,DB01092,DB06287,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
182487,182504,DB00252,DB09074,8,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12
182490,182507,DB00564,DB09074,8,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12
182494,182511,DB00238,DB09074,9,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12
182504,182521,DB00208,DB09074,9,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12
182510,182527,DB00285,DB09074,9,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12
182511,182528,DB00834,DB09074,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12
182526,182543,DB04855,DB09074,9,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12
182529,182546,DB01264,DB09074,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12
182533,182550,DB09065,DB09074,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12
182537,182554,DB06636,DB09074,9,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12
182542,182559,DB08899,DB09074,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12
182544,182561,DB01232,DB09074,9,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12
182561,182578,DB00247,DB09074,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,OC1=NN=C(CC2=CC(C(=O)N3CCN(CC3)C(=O)C3CC3)=C(F)C=C2)C2=CC=CC=C12
182571,182588,DB00615,DB08934,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O)OC1=CC=CC=C1
182572,182589,DB01045,DB08934,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O)OC1=CC=CC=C1
182573,182590,DB00564,DB08934,8,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O)OC1=CC=CC=C1
182574,182591,DB01174,DB08934,8,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O)OC1=CC=CC=C1
182575,182592,DB01201,DB08934,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O)OC1=CC=CC=C1
182576,182593,DB09280,DB08934,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O)OC1=CC=CC=C1
182577,182594,DB00451,DB08934,8,validation,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O)OC1=CC=CC=C1
182582,182599,DB08880,DB08934,9,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O)OC1=CC=CC=C1
182585,182602,DB00655,DB08934,8,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O)OC1=CC=CC=C1
182586,182603,DB01234,DB08934,8,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O)OC1=CC=CC=C1
182591,182608,DB00220,DB08934,8,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O)OC1=CC=CC=C1
182592,182609,DB00257,DB08934,8,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O)OC1=CC=CC=C1
182597,182614,DB01232,DB08934,8,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O)OC1=CC=CC=C1
182598,182615,DB00503,DB08934,8,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O)OC1=CC=CC=C1
182600,182617,DB04573,DB08934,8,validation,[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O)OC1=CC=CC=C1
182602,182619,DB00877,DB08934,8,validation,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O)OC1=CC=CC=C1
182605,182622,DB00440,DB08934,8,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O)OC1=CC=CC=C1
182616,182633,DB00717,DB08934,8,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H],CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O)OC1=CC=CC=C1
182631,182648,DB00474,DB09232,6,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1
182637,182654,DB01162,DB09232,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1
182640,182657,DB00346,DB09232,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1
182644,182661,DB00936,DB09232,25,validation,OC(=O)C1=CC=CC=C1O,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1
182645,182662,DB00735,DB09232,25,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1
182659,182676,DB00976,DB09232,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1
182661,182678,DB00091,DB09232,25,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1
182665,182682,DB01188,DB09232,25,validation,CC1=CC(=O)N(O)C(=C1)C1CCCCC1,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1
182667,182684,DB00525,DB09232,25,validation,CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1
182672,182689,DB08943,DB09232,25,validation,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=C(Cl)C=CC=C1Cl,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1
182684,182701,DB01007,DB09232,25,validation,ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1
182686,182703,DB03793,DB09232,25,validation,OC(=O)C1=CC=CC=C1,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1
182695,182712,DB00239,DB09232,25,validation,ClC1=CC(Cl)=C(CO\N=C(/CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C=C1,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1
182697,182714,DB00297,DB09232,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1
182702,182719,DB09227,DB09232,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1
182705,182722,DB01143,DB09232,25,validation,NCCCNCCSP(O)(O)=O,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1
182706,182723,DB11093,DB09232,12,validation,[Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1
182710,182727,DB00258,DB09232,12,validation,[Ca++].CC([O-])=O.CC([O-])=O,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1
182714,182731,DB09220,DB09232,66,validation,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1
182718,182735,DB00607,DB09231,6,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=CC=CC=C12)C(O)=O,COC(=O)C1=C(C)NC(C)=C([C@@H]1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)O[C@@H]1CCCN(CC2=CC=CC=C2)C1
182722,182739,DB01201,DB09231,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,COC(=O)C1=C(C)NC(C)=C([C@@H]1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)O[C@@H]1CCCN(CC2=CC=CC=C2)C1
182723,182740,DB00849,DB09231,6,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,COC(=O)C1=C(C)NC(C)=C([C@@H]1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)O[C@@H]1CCCN(CC2=CC=CC=C2)C1
182728,182745,DB00400,DB09231,25,validation,COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC,COC(=O)C1=C(C)NC(C)=C([C@@H]1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)O[C@@H]1CCCN(CC2=CC=CC=C2)C1
182741,182758,DB00501,DB09231,9,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,COC(=O)C1=C(C)NC(C)=C([C@@H]1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)O[C@@H]1CCCN(CC2=CC=CC=C2)C1
182751,182768,DB00625,DB09231,8,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,COC(=O)C1=C(C)NC(C)=C([C@@H]1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)O[C@@H]1CCCN(CC2=CC=CC=C2)C1
182752,182769,DB00976,DB09231,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,COC(=O)C1=C(C)NC(C)=C([C@@H]1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)O[C@@H]1CCCN(CC2=CC=CC=C2)C1
182754,182771,DB00091,DB09231,25,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,COC(=O)C1=C(C)NC(C)=C([C@@H]1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)O[C@@H]1CCCN(CC2=CC=CC=C2)C1
182758,182775,DB01141,DB09231,25,validation,CCCCCOC1=CC=C(C=C1)C1=CC(=NO1)C1=CC=C(C=C1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC(OS(O)(=O)=O)=C(O)C=C1)[C@H](O)CC(N)=O,COC(=O)C1=C(C)NC(C)=C([C@@H]1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)O[C@@H]1CCCN(CC2=CC=CC=C2)C1
182765,182782,DB06820,DB09231,25,validation,ClC1=CC=C(CSC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COC(=O)C1=C(C)NC(C)=C([C@@H]1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)O[C@@H]1CCCN(CC2=CC=CC=C2)C1
182767,182784,DB01099,DB09231,25,validation,NC1=C(F)C=NC(=O)N1,COC(=O)C1=C(C)NC(C)=C([C@@H]1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)O[C@@H]1CCCN(CC2=CC=CC=C2)C1
182773,182790,DB00681,DB09231,25,validation,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2,COC(=O)C1=C(C)NC(C)=C([C@@H]1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)O[C@@H]1CCCN(CC2=CC=CC=C2)C1
182774,182791,DB00646,DB09231,25,validation,C[C@H]1OC(OC2CC(O)C(C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)\C=C\C=C\CC\C=C\C=C\C=C\C=C\2)C(O)=O)[C@@H](O)[C@@H](N)[C@@H]1O,COC(=O)C1=C(C)NC(C)=C([C@@H]1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)O[C@@H]1CCCN(CC2=CC=CC=C2)C1
182775,182792,DB09040,DB09231,25,validation,C[C@@H](N1CCC(=C)CC1)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,COC(=O)C1=C(C)NC(C)=C([C@@H]1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)O[C@@H]1CCCN(CC2=CC=CC=C2)C1
182784,182801,DB01091,DB09231,25,validation,CN(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=CC2=CC=CC=C12,COC(=O)C1=C(C)NC(C)=C([C@@H]1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)O[C@@H]1CCCN(CC2=CC=CC=C2)C1
182792,182809,DB01164,DB09231,12,validation,[Cl-].[Cl-].[Ca++],COC(=O)C1=C(C)NC(C)=C([C@@H]1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)O[C@@H]1CCCN(CC2=CC=CC=C2)C1
182806,182823,DB01351,DB09230,6,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CC(C)OC(=O)C1=C(C)NC(N)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC1CN(C1)C(C1=CC=CC=C1)C1=CC=CC=C1
182817,182834,DB00457,DB09230,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,CC(C)OC(=O)C1=C(C)NC(N)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC1CN(C1)C(C1=CC=CC=C1)C1=CC=CC=C1
182821,182838,DB00936,DB09230,25,validation,OC(=O)C1=CC=CC=C1O,CC(C)OC(=O)C1=C(C)NC(N)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC1CN(C1)C(C1=CC=CC=C1)C1=CC=CC=C1
182829,182846,DB01167,DB09230,25,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CC(C)OC(=O)C1=C(C)NC(N)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC1CN(C1)C(C1=CC=CC=C1)C1=CC=CC=C1
182839,182856,DB01188,DB09230,25,validation,CC1=CC(=O)N(O)C(=C1)C1CCCCC1,CC(C)OC(=O)C1=C(C)NC(N)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC1CN(C1)C(C1=CC=CC=C1)C1=CC=CC=C1
182843,182860,DB02513,DB09230,25,validation,CC(C)C1=CC=C(C)C=C1O,CC(C)OC(=O)C1=C(C)NC(N)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC1CN(C1)C(C1=CC=CC=C1)C1=CC=CC=C1
182846,182863,DB08943,DB09230,25,validation,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=C(Cl)C=CC=C1Cl,CC(C)OC(=O)C1=C(C)NC(N)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC1CN(C1)C(C1=CC=CC=C1)C1=CC=CC=C1
182849,182866,DB01099,DB09230,25,validation,NC1=C(F)C=NC(=O)N1,CC(C)OC(=O)C1=C(C)NC(N)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC1CN(C1)C(C1=CC=CC=C1)C1=CC=CC=C1
182852,182869,DB01157,DB09230,25,validation,COC1=CC(NCC2=C(C)C3=C(C=C2)N=C(N)N=C3N)=CC(OC)=C1OC,CC(C)OC(=O)C1=C(C)NC(N)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC1CN(C1)C(C1=CC=CC=C1)C1=CC=CC=C1
182853,182870,DB01422,DB09230,25,validation,OC1=C2N=CC=CC2=C(C=C1)[N+]([O-])=O,CC(C)OC(=O)C1=C(C)NC(N)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC1CN(C1)C(C1=CC=CC=C1)C1=CC=CC=C1
182856,182873,DB00646,DB09230,25,validation,C[C@H]1OC(OC2CC(O)C(C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)\C=C\C=C\CC\C=C\C=C\C=C\C=C\2)C(O)=O)[C@@H](O)[C@@H](N)[C@@H]1O,CC(C)OC(=O)C1=C(C)NC(N)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC1CN(C1)C(C1=CC=CC=C1)C1=CC=CC=C1
182879,182896,DB00615,DB08882,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1
182880,182897,DB00252,DB08882,8,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1
182882,182899,DB01320,DB08882,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1
182894,182911,DB01118,DB08882,8,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1
182898,182915,DB02546,DB08882,12,validation,ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1
182901,182918,DB00443,DB08882,12,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1
182905,182922,DB00655,DB08882,8,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1
182910,182927,DB00741,DB08882,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1
182915,182932,DB09270,DB08882,13,validation,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1
182917,182934,DB00738,DB08882,12,validation,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1
182921,182938,DB01319,DB08882,12,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1
182927,182944,DB00243,DB08882,9,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1
182943,182960,DB00320,DB08882,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1
182954,182971,DB01224,DB08882,12,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1
182958,182975,DB08815,DB08882,12,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1
182965,182982,DB00887,DB08882,12,validation,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1
182974,182991,DB01169,DB08882,12,validation,O=[As]O[As]=O,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1
182975,182992,DB00440,DB08882,8,validation,COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1
182986,183003,DB00864,DB08882,8,validation,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1
182993,183010,DB00390,DB08882,8,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1
182994,183011,DB08881,DB08882,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1
183003,183020,DB00627,DB08882,12,validation,OC(=O)C1=CN=CC=C1,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1
183004,183021,DB00396,DB08882,8,validation,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1
183006,183023,DB06789,DB08882,12,validation,[H][C@@]12CC[C@](OC(=O)CCCCC)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1
183008,183025,DB00592,DB08882,12,validation,C1CNCCN1,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1
183009,183026,DB00351,DB08882,12,validation,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1
183011,183028,DB02659,DB08882,8,validation,[H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1
183017,183034,DB00794,DB01656,8,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,FC(F)OC1=C(OCC2CC2)C=C(C=C1)C(=O)NC1=C(Cl)C=NC=C1Cl
183020,183037,DB00238,DB01656,8,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,FC(F)OC1=C(OCC2CC2)C=C(C=C1)C(=O)NC1=C(Cl)C=NC=C1Cl
183022,183039,DB09280,DB01656,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,FC(F)OC1=C(OCC2CC2)C=C(C=C1)C(=O)NC1=C(Cl)C=NC=C1Cl
183033,183050,DB00564,DB08873,8,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C
183035,183052,DB01174,DB08873,8,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C
183037,183054,DB00238,DB08873,8,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C
183044,183061,DB00176,DB08873,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C
183054,183071,DB00625,DB08873,8,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C
183055,183072,DB00289,DB08873,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C
183056,183073,DB09065,DB08873,9,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C
183061,183078,DB08933,DB08873,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C
183062,183079,DB00503,DB08873,8,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C
183070,183087,DB09048,DB08873,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C
183077,183094,DB01320,DB08875,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2
183078,183095,DB00564,DB08875,8,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2
183081,183098,DB00312,DB08875,8,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2
183083,183100,DB01201,DB08875,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2
183084,183101,DB00673,DB08875,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2
183094,183111,DB09167,DB08875,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2
183099,183116,DB01015,DB08875,5,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2
183105,183122,DB00398,DB08875,5,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2
183107,183124,DB01241,DB08875,5,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2
183110,183127,DB00619,DB08875,5,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2
183111,183128,DB00263,DB08875,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2
183115,183132,DB00203,DB08875,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2
183118,183135,DB00220,DB08875,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2
183120,183137,DB00648,DB08875,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2
183122,183139,DB01167,DB08875,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2
183126,183143,DB00243,DB08875,5,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2
183129,183146,DB00246,DB08875,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2
183134,183151,DB00289,DB08875,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2
183136,183153,DB00188,DB08875,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2
183144,183161,DB06414,DB08875,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2
183147,183164,DB00283,DB08875,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2
183153,183170,DB08933,DB08875,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2
183174,183191,DB01101,DB08875,5,validation,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2
183179,183196,DB05219,DB08875,5,validation,OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2,COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2
183182,183199,DB01685,DB08875,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2
183187,183204,DB01396,DB08875,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2
183191,183208,DB09330,DB08875,9,validation,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C,COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2
183197,183214,DB00564,DB09061,8,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CCCCCC1=CC(O)=C([C@@H]2C=C(C)CC[C@H]2C(C)=C)C(O)=C1
183203,183220,DB09280,DB09061,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,CCCCCC1=CC(O)=C([C@@H]2C=C(C)CC[C@H]2C(C)=C)C(O)=C1
183204,183221,DB00648,DB09061,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CCCCCC1=CC(O)=C([C@@H]2C=C(C)CC[C@H]2C(C)=C)C(O)=C1
183207,183224,DB00252,DB08867,8,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12
183208,183225,DB01154,DB08867,8,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12
183210,183227,DB01320,DB08867,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12
183219,183236,DB01351,DB08867,8,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12
183224,183241,DB00400,DB08867,8,validation,COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC,CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12
183230,183247,DB00254,DB08867,9,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12
183243,183260,DB00285,DB08867,9,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12
183246,183263,DB00203,DB08867,9,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12
183247,183264,DB00196,DB08867,9,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12
183248,183265,DB01319,DB08867,9,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12
183249,183266,DB00220,DB08867,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12
183250,183267,DB08865,DB08867,9,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12
183257,183274,DB00243,DB08867,9,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12
183259,183276,DB01211,DB08867,9,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12
183261,183278,DB04855,DB08867,9,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12
183265,183282,DB00289,DB08867,9,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12
183268,183285,DB00270,DB08867,9,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12
183269,183286,DB00224,DB08867,9,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12
183273,183290,DB01072,DB08867,9,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12
183274,183291,DB06636,DB08867,9,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12
183276,183293,DB00268,DB08867,5,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12
183279,183296,DB00283,DB08867,9,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12
183281,183298,DB08899,DB08867,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12
183290,183307,DB00207,DB08867,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12
183291,183308,DB00281,DB08867,5,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12
183303,183320,DB08820,DB08867,9,validation,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C,CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12
183308,183325,DB04839,DB08867,8,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12
183315,183332,DB01220,DB01117,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O,OC1=C([C@H]2CC[C@@H](CC2)C2=CC=C(Cl)C=C2)C(=O)C2=CC=CC=C2C1=O
183324,183341,DB01320,DB09291,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
183326,183343,DB00794,DB09291,8,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
183331,183348,DB00673,DB09291,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
183334,183351,DB01601,DB09291,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
183339,183356,DB00208,DB09291,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
183341,183358,DB00227,DB09291,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
183348,183365,DB00203,DB09291,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
183353,183370,DB00648,DB09291,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
183359,183376,DB01211,DB09291,5,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
183360,183377,DB00246,DB09291,5,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
183368,183385,DB09065,DB09291,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
183370,183387,DB01072,DB09291,5,validation,COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
183371,183388,DB06636,DB09291,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
183373,183390,DB00091,DB09291,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
183379,183396,DB00320,DB09291,5,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
183394,183411,DB01045,DB05521,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1
183403,183420,DB01601,DB05521,8,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1
183405,183422,DB00932,DB05521,8,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1
183407,183424,DB06786,DB05521,8,validation,[H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1
183415,183432,DB01384,DB05521,8,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1
183421,183438,DB08905,DB05521,8,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1
183425,183442,DB04574,DB05521,8,validation,C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1
183426,183443,DB00873,DB05521,8,validation,[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1
183428,183445,DB00687,DB05521,8,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1
183433,183450,DB00655,DB05521,8,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1
183441,183458,DB00764,DB05521,8,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1
183453,183470,DB00834,DB05521,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1
183463,183480,DB00289,DB05521,5,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1
183474,183491,DB08933,DB05521,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1
183476,183493,DB09118,DB05521,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1
183480,183497,DB06290,DB05521,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1
183481,183498,DB00699,DB05521,25,validation,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1
183491,183508,DB00607,DB01427,6,validation,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=CC=CC=C12)C(O)=O,NC1=CC(=CNC1=O)C1=CC=NC=C1
183501,183518,DB00400,DB01427,25,validation,COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC,NC1=CC(=CNC1=O)C1=CC=NC=C1
183503,183520,DB00599,DB01427,6,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,NC1=CC(=CNC1=O)C1=CC=NC=C1
183513,183530,DB00735,DB01427,25,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,NC1=CC(=CNC1=O)C1=CC=NC=C1
183515,183532,DB00738,DB01427,25,validation,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1,NC1=CC(=CNC1=O)C1=CC=NC=C1
183520,183537,DB01167,DB01427,25,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,NC1=CC(=CNC1=O)C1=CC=NC=C1
183537,183554,DB08943,DB01427,25,validation,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=C(Cl)C=CC=C1Cl,NC1=CC(=CNC1=O)C1=CC=NC=C1
183538,183555,DB06820,DB01427,25,validation,ClC1=CC=C(CSC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,NC1=CC(=CNC1=O)C1=CC=NC=C1
183543,183560,DB01157,DB01427,25,validation,COC1=CC(NCC2=C(C)C3=C(C=C2)N=C(N)N=C3N)=CC(OC)=C1OC,NC1=CC(=CNC1=O)C1=CC=NC=C1
183546,183563,DB00681,DB01427,25,validation,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2,NC1=CC(=CNC1=O)C1=CC=NC=C1
183552,183569,DB04794,DB01427,25,validation,C1=CN(C=N1)C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1,NC1=CC(=CNC1=O)C1=CC=NC=C1
183554,183571,DB01153,DB01427,25,validation,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CSC2=C1C=CC=C2Cl,NC1=CC(=CNC1=O)C1=CC=NC=C1
183565,183582,DB01164,DB01427,12,validation,[Cl-].[Cl-].[Ca++],NC1=CC(=CNC1=O)C1=CC=NC=C1
183573,183590,DB01320,DB00773,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O
183580,183597,DB00673,DB00773,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O
183581,183598,DB00559,DB00773,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O
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183684,183701,DB06210,DB00773,9,validation,CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1,[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O
183692,183709,DB00794,DB04835,8,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,[H][C@@](CCN1[C@@]2([H])CC[C@]1([H])C[C@]([H])(C2)N1C(C)=NN=C1C(C)C)(N=C(O)C1CCC(F)(F)CC1)C1=CC=CC=C1
183697,183714,DB00673,DB04835,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@](CCN1[C@@]2([H])CC[C@]1([H])C[C@]([H])(C2)N1C(C)=NN=C1C(C)C)(N=C(O)C1CCC(F)(F)CC1)C1=CC=CC=C1
183699,183716,DB09280,DB04835,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H][C@@](CCN1[C@@]2([H])CC[C@]1([H])C[C@]([H])(C2)N1C(C)=NN=C1C(C)C)(N=C(O)C1CCC(F)(F)CC1)C1=CC=CC=C1
183709,183726,DB00176,DB04835,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,[H][C@@](CCN1[C@@]2([H])CC[C@]1([H])C[C@]([H])(C2)N1C(C)=NN=C1C(C)C)(N=C(O)C1CCC(F)(F)CC1)C1=CC=CC=C1
183712,183729,DB00263,DB04835,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,[H][C@@](CCN1[C@@]2([H])CC[C@]1([H])C[C@]([H])(C2)N1C(C)=NN=C1C(C)C)(N=C(O)C1CCC(F)(F)CC1)C1=CC=CC=C1
183715,183732,DB01263,DB04835,9,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,[H][C@@](CCN1[C@@]2([H])CC[C@]1([H])C[C@]([H])(C2)N1C(C)=NN=C1C(C)C)(N=C(O)C1CCC(F)(F)CC1)C1=CC=CC=C1
183717,183734,DB00196,DB04835,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,[H][C@@](CCN1[C@@]2([H])CC[C@]1([H])C[C@]([H])(C2)N1C(C)=NN=C1C(C)C)(N=C(O)C1CCC(F)(F)CC1)C1=CC=CC=C1
183718,183735,DB01319,DB04835,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@@](CCN1[C@@]2([H])CC[C@]1([H])C[C@]([H])(C2)N1C(C)=NN=C1C(C)C)(N=C(O)C1CCC(F)(F)CC1)C1=CC=CC=C1
183720,183737,DB08865,DB04835,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,[H][C@@](CCN1[C@@]2([H])CC[C@]1([H])C[C@]([H])(C2)N1C(C)=NN=C1C(C)C)(N=C(O)C1CCC(F)(F)CC1)C1=CC=CC=C1
183728,183745,DB01026,DB04835,9,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,[H][C@@](CCN1[C@@]2([H])CC[C@]1([H])C[C@]([H])(C2)N1C(C)=NN=C1C(C)C)(N=C(O)C1CCC(F)(F)CC1)C1=CC=CC=C1
183733,183750,DB00625,DB04835,8,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,[H][C@@](CCN1[C@@]2([H])CC[C@]1([H])C[C@]([H])(C2)N1C(C)=NN=C1C(C)C)(N=C(O)C1CCC(F)(F)CC1)C1=CC=CC=C1
183735,183752,DB01264,DB04835,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@@](CCN1[C@@]2([H])CC[C@]1([H])C[C@]([H])(C2)N1C(C)=NN=C1C(C)C)(N=C(O)C1CCC(F)(F)CC1)C1=CC=CC=C1
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183743,183760,DB06636,DB04835,5,validation,[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1,[H][C@@](CCN1[C@@]2([H])CC[C@]1([H])C[C@]([H])(C2)N1C(C)=NN=C1C(C)C)(N=C(O)C1CCC(F)(F)CC1)C1=CC=CC=C1
183749,183766,DB08873,DB04835,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,[H][C@@](CCN1[C@@]2([H])CC[C@]1([H])C[C@]([H])(C2)N1C(C)=NN=C1C(C)C)(N=C(O)C1CCC(F)(F)CC1)C1=CC=CC=C1
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183759,183776,DB09073,DB04835,9,validation,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O,[H][C@@](CCN1[C@@]2([H])CC[C@]1([H])C[C@]([H])(C2)N1C(C)=NN=C1C(C)C)(N=C(O)C1CCC(F)(F)CC1)C1=CC=CC=C1
183760,183777,DB06290,DB04835,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,[H][C@@](CCN1[C@@]2([H])CC[C@]1([H])C[C@]([H])(C2)N1C(C)=NN=C1C(C)C)(N=C(O)C1CCC(F)(F)CC1)C1=CC=CC=C1
183764,183781,DB06717,DB04835,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@](CCN1[C@@]2([H])CC[C@]1([H])C[C@]([H])(C2)N1C(C)=NN=C1C(C)C)(N=C(O)C1CCC(F)(F)CC1)C1=CC=CC=C1
183769,183786,DB00252,DB00990,8,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C
183771,183788,DB01320,DB00990,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C
183779,183796,DB00559,DB00990,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C
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183786,183803,DB00661,DB00990,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C
183790,183807,DB00227,DB00990,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C
183795,183812,DB00263,DB00990,5,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C
183815,183832,DB05521,DB00990,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C
183817,183834,DB01264,DB00990,5,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C
183821,183838,DB09065,DB00990,5,validation,CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C
183823,183840,DB09054,DB00990,5,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C
183828,183845,DB00283,DB00990,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C
183836,183853,DB00783,DB00990,12,validation,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C
183838,183855,DB04575,DB00990,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC1CCCC1)C=C3,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C
183842,183859,DB00531,DB00990,17,validation,ClCCN(CCCl)P1(=O)NCCCO1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C
183846,183863,DB00390,DB00990,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C
183847,183864,DB01229,DB00990,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C
183867,183884,DB00794,DB09090,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,COC1=C(OC)C=C(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)C(Br)=C1
183882,183899,DB06207,DB09090,66,validation,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F,COC1=C(OC)C=C(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)C(Br)=C1
183884,183901,DB00346,DB09090,66,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1,COC1=C(OC)C=C(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)C(Br)=C1
183892,183909,DB01263,DB09090,25,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,COC1=C(OC)C=C(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)C(Br)=C1
183900,183917,DB00976,DB09090,5,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,COC1=C(OC)C=C(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)C(Br)=C1
183906,183923,DB01141,DB09090,25,validation,CCCCCOC1=CC=C(C=C1)C1=CC(=NO1)C1=CC=C(C=C1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC(OS(O)(=O)=O)=C(O)C=C1)[C@H](O)CC(N)=O,COC1=C(OC)C=C(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)C(Br)=C1
183925,183942,DB00251,DB09090,25,validation,CC(C)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COC1=C(OC)C=C(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)C(Br)=C1
183930,183947,DB01034,DB09090,25,validation,CC=CCC=CCCC(=O)[C@H]1O[C@H]1C(N)=O,COC1=C(OC)C=C(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)C(Br)=C1
183935,183952,DB00239,DB09090,25,validation,ClC1=CC(Cl)=C(CO\N=C(/CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C=C1,COC1=C(OC)C=C(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)C(Br)=C1
183940,183957,DB01164,DB09090,12,validation,[Cl-].[Cl-].[Ca++],COC1=C(OC)C=C(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)C(Br)=C1
183944,183961,DB11348,DB09090,12,validation,[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O,COC1=C(OC)C=C(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)C(Br)=C1
183953,183970,DB00238,DB09330,8,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C
183955,183972,DB09280,DB09330,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C
183964,183981,DB08881,DB09330,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C
183965,183982,DB01078,DB09330,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C
183967,183984,DB01092,DB09330,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C
183974,183991,DB01174,DB00398,8,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1
183984,184001,DB00254,DB00398,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1
183987,184004,DB00208,DB00398,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1
184012,184029,DB01026,DB00398,9,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1
184017,184034,DB00188,DB00398,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1
184019,184036,DB00224,DB00398,9,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1
184027,184044,DB00283,DB00398,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1
184028,184045,DB08899,DB00398,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1
184030,184047,DB01129,DB00398,5,validation,COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1
184031,184048,DB08873,DB00398,9,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1
184036,184053,DB01589,DB00398,9,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1
184037,184054,DB09118,DB00398,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1
184039,184056,DB00353,DB00398,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1
184043,184060,DB01259,DB00398,5,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1
184044,184061,DB08912,DB00398,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1
184048,184065,DB01186,DB00398,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1
184057,184074,DB01685,DB00398,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1
184062,184079,DB02703,DB00398,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1
184069,184086,DB06210,DB00398,9,validation,CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1
184076,184093,DB00564,DB00820,8,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1
184081,184098,DB01201,DB00820,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1
184089,184106,DB01254,DB00820,9,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1
184090,184107,DB00661,DB00820,5,validation,COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1
184091,184108,DB00932,DB00820,9,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1
184093,184110,DB00227,DB00820,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1
184095,184112,DB01149,DB00820,9,validation,CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1
184099,184116,DB00834,DB00820,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1
184103,184120,DB01319,DB00820,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1
184105,184122,DB08865,DB00820,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1
184117,184134,DB04855,DB00820,5,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1
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184170,184187,DB00794,DB05239,8,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,OC1(CN(C1)C(=O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C=C1)[C@@H]1CCCCN1
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184188,184205,DB00619,DB05239,9,validation,CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,OC1(CN(C1)C(=O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C=C1)[C@@H]1CCCCN1
184195,184212,DB01319,DB05239,9,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,OC1(CN(C1)C(=O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C=C1)[C@@H]1CCCCN1
184197,184214,DB08865,DB05239,9,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,OC1(CN(C1)C(=O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C=C1)[C@@H]1CCCCN1
184199,184216,DB00582,DB05239,9,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,OC1(CN(C1)C(=O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C=C1)[C@@H]1CCCCN1
184200,184217,DB01167,DB05239,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,OC1(CN(C1)C(=O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C=C1)[C@@H]1CCCCN1
184203,184220,DB00257,DB05239,9,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,OC1(CN(C1)C(=O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C=C1)[C@@H]1CCCCN1
184208,184225,DB04855,DB05239,9,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,OC1(CN(C1)C(=O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C=C1)[C@@H]1CCCCN1
184210,184227,DB00289,DB05239,9,validation,CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1,OC1(CN(C1)C(=O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C=C1)[C@@H]1CCCCN1
184213,184230,DB00270,DB05239,9,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,OC1(CN(C1)C(=O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C=C1)[C@@H]1CCCCN1
184216,184233,DB00976,DB05239,9,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,OC1(CN(C1)C(=O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C=C1)[C@@H]1CCCCN1
184220,184237,DB00872,DB05239,9,validation,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1,OC1(CN(C1)C(=O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C=C1)[C@@H]1CCCCN1
184223,184240,DB00283,DB05239,9,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,OC1(CN(C1)C(=O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C=C1)[C@@H]1CCCCN1
184224,184241,DB08899,DB05239,8,validation,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F,OC1(CN(C1)C(=O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C=C1)[C@@H]1CCCCN1
184227,184244,DB08933,DB05239,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,OC1(CN(C1)C(=O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C=C1)[C@@H]1CCCCN1
184230,184247,DB00531,DB05239,17,validation,ClCCN(CCCl)P1(=O)NCCCO1,OC1(CN(C1)C(=O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C=C1)[C@@H]1CCCCN1
184231,184248,DB09118,DB05239,9,validation,CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,OC1(CN(C1)C(=O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C=C1)[C@@H]1CCCCN1
184238,184255,DB06290,DB05239,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,OC1(CN(C1)C(=O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C=C1)[C@@H]1CCCCN1
184244,184261,DB06210,DB05239,9,validation,CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1,OC1(CN(C1)C(=O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C=C1)[C@@H]1CCCCN1
184254,184271,DB01351,DB09227,6,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1
184275,184292,DB00738,DB09227,25,validation,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1
184280,184297,DB00220,DB09227,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1
184281,184298,DB00582,DB09227,9,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1
184285,184302,DB01211,DB09227,9,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1
184287,184304,DB00625,DB09227,8,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1
184294,184311,DB00199,DB09227,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1
184298,184315,DB01232,DB09227,9,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1
184299,184316,DB00857,DB09227,25,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1
184300,184317,DB01188,DB09227,25,validation,CC1=CC(=O)N(O)C(=C1)C1CCCCC1,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1
184303,184320,DB00520,DB09227,25,validation,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1
184307,184324,DB08943,DB09227,25,validation,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=C(Cl)C=CC=C1Cl,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1
184315,184332,DB00826,DB09227,25,validation,[H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@]4([H])O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC(=O)\C=C\[C@@]1([H])O2)O3,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1
184319,184336,DB01007,DB09227,25,validation,ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1
184321,184338,DB03793,DB09227,25,validation,OC(=O)C1=CC=CC=C1,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1
184322,184339,DB04794,DB09227,25,validation,C1=CN(C=N1)C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1
184327,184344,DB01091,DB09227,25,validation,CN(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=CC2=CC=CC=C12,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1
184329,184346,DB00639,DB09227,25,validation,ClC1=CC=C(CCC(CN2C=CN=C2)SC2=C(Cl)C=CC=C2Cl)C=C1,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1
184345,184362,DB11348,DB09227,12,validation,[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1
184347,184364,DB00615,DB09030,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21,[H]\C(=C(\[H])[C@]1([H])[C@]2([H])[C@@]([H])(C)OC(=O)[C@]2([H])C[C@]2([H])C[C@@]([H])(CC[C@@]12[H])N=C(O)OCC)C1=NC=C(C=C1)C1=CC(F)=CC=C1
184352,184369,DB00794,DB09030,8,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,[H]\C(=C(\[H])[C@]1([H])[C@]2([H])[C@@]([H])(C)OC(=O)[C@]2([H])C[C@]2([H])C[C@@]([H])(CC[C@@]12[H])N=C(O)OCC)C1=NC=C(C=C1)C1=CC(F)=CC=C1
184354,184371,DB00312,DB09030,8,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H]\C(=C(\[H])[C@]1([H])[C@]2([H])[C@@]([H])(C)OC(=O)[C@]2([H])C[C@]2([H])C[C@@]([H])(CC[C@@]12[H])N=C(O)OCC)C1=NC=C(C=C1)C1=CC(F)=CC=C1
184359,184376,DB00686,DB09030,25,validation,O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O)[C@H](OS(O)(=O)=O)[C@H]2OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]1OS(O)(=O)=O,[H]\C(=C(\[H])[C@]1([H])[C@]2([H])[C@@]([H])(C)OC(=O)[C@]2([H])C[C@]2([H])C[C@@]([H])(CC[C@@]12[H])N=C(O)OCC)C1=NC=C(C=C1)C1=CC(F)=CC=C1
184360,184377,DB01118,DB09030,9,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,[H]\C(=C(\[H])[C@]1([H])[C@]2([H])[C@@]([H])(C)OC(=O)[C@]2([H])C[C@]2([H])C[C@@]([H])(CC[C@@]12[H])N=C(O)OCC)C1=NC=C(C=C1)C1=CC(F)=CC=C1
184362,184379,DB01296,DB09030,47,validation,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,[H]\C(=C(\[H])[C@]1([H])[C@]2([H])[C@@]([H])(C)OC(=O)[C@]2([H])C[C@]2([H])C[C@@]([H])(CC[C@@]12[H])N=C(O)OCC)C1=NC=C(C=C1)C1=CC(F)=CC=C1
184365,184382,DB05266,DB09030,45,validation,CC(C)C(=O)C1=C2C=CC=CN2N=C1C(C)C,[H]\C(=C(\[H])[C@]1([H])[C@]2([H])[C@@]([H])(C)OC(=O)[C@]2([H])C[C@]2([H])C[C@@]([H])(CC[C@@]12[H])N=C(O)OCC)C1=NC=C(C=C1)C1=CC(F)=CC=C1
184367,184384,DB00374,DB09030,47,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,[H]\C(=C(\[H])[C@]1([H])[C@]2([H])[C@@]([H])(C)OC(=O)[C@]2([H])C[C@]2([H])C[C@@]([H])(CC[C@@]12[H])N=C(O)OCC)C1=NC=C(C=C1)C1=CC(F)=CC=C1
184369,184386,DB01254,DB09030,45,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,[H]\C(=C(\[H])[C@]1([H])[C@]2([H])[C@@]([H])(C)OC(=O)[C@]2([H])C[C@]2([H])C[C@@]([H])(CC[C@@]12[H])N=C(O)OCC)C1=NC=C(C=C1)C1=CC(F)=CC=C1
184371,184388,DB00975,DB09030,45,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,[H]\C(=C(\[H])[C@]1([H])[C@]2([H])[C@@]([H])(C)OC(=O)[C@]2([H])C[C@]2([H])C[C@@]([H])(CC[C@@]12[H])N=C(O)OCC)C1=NC=C(C=C1)C1=CC(F)=CC=C1
184376,184393,DB01236,DB09030,45,validation,FCOC(C(F)(F)F)C(F)(F)F,[H]\C(=C(\[H])[C@]1([H])[C@]2([H])[C@@]([H])(C)OC(=O)[C@]2([H])C[C@]2([H])C[C@@]([H])(CC[C@@]12[H])N=C(O)OCC)C1=NC=C(C=C1)C1=CC(F)=CC=C1
184378,184395,DB00932,DB09030,47,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,[H]\C(=C(\[H])[C@]1([H])[C@]2([H])[C@@]([H])(C)OC(=O)[C@]2([H])C[C@]2([H])C[C@@]([H])(CC[C@@]12[H])N=C(O)OCC)C1=NC=C(C=C1)C1=CC(F)=CC=C1
184384,184401,DB00770,DB09030,45,validation,CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O,[H]\C(=C(\[H])[C@]1([H])[C@]2([H])[C@@]([H])(C)OC(=O)[C@]2([H])C[C@]2([H])C[C@@]([H])(CC[C@@]12[H])N=C(O)OCC)C1=NC=C(C=C1)C1=CC(F)=CC=C1
184386,184403,DB01240,DB09030,47,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O,[H]\C(=C(\[H])[C@]1([H])[C@]2([H])[C@@]([H])(C)OC(=O)[C@]2([H])C[C@]2([H])C[C@@]([H])(CC[C@@]12[H])N=C(O)OCC)C1=NC=C(C=C1)C1=CC(F)=CC=C1
184389,184406,DB00220,DB09030,9,validation,[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C,[H]\C(=C(\[H])[C@]1([H])[C@]2([H])[C@@]([H])(C)OC(=O)[C@]2([H])C[C@]2([H])C[C@@]([H])(CC[C@@]12[H])N=C(O)OCC)C1=NC=C(C=C1)C1=CC(F)=CC=C1
184392,184409,DB01167,DB09030,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,[H]\C(=C(\[H])[C@]1([H])[C@]2([H])[C@@]([H])(C)OC(=O)[C@]2([H])C[C@]2([H])C[C@@]([H])(CC[C@@]12[H])N=C(O)OCC)C1=NC=C(C=C1)C1=CC(F)=CC=C1
184395,184412,DB05521,DB09030,9,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,[H]\C(=C(\[H])[C@]1([H])[C@]2([H])[C@@]([H])(C)OC(=O)[C@]2([H])C[C@]2([H])C[C@@]([H])(CC[C@@]12[H])N=C(O)OCC)C1=NC=C(C=C1)C1=CC(F)=CC=C1
184430,184447,DB00398,DB08798,5,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,CC1=C(C)N=C(NS(=O)(=O)C2=CC=C(N)C=C2)O1
184431,184448,DB01124,DB08798,5,validation,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,CC1=C(C)N=C(NS(=O)(=O)C2=CC=C(N)C=C2)O1
184433,184450,DB01095,DB08798,5,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,CC1=C(C)N=C(NS(=O)(=O)C2=CC=C(N)C=C2)O1
184439,184456,DB12332,DB08798,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CC1=C(C)N=C(NS(=O)(=O)C2=CC=C(N)C=C2)O1
184443,184460,DB06595,DB08798,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CC1=C(C)N=C(NS(=O)(=O)C2=CC=C(N)C=C2)O1
184445,184462,DB06414,DB08798,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,CC1=C(C)N=C(NS(=O)(=O)C2=CC=C(N)C=C2)O1
184450,184467,DB00169,DB08798,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CC1=C(C)N=C(NS(=O)(=O)C2=CC=C(N)C=C2)O1
184456,184473,DB09063,DB08798,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,CC1=C(C)N=C(NS(=O)(=O)C2=CC=C(N)C=C2)O1
184460,184477,DB00205,DB08798,5,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,CC1=C(C)N=C(NS(=O)(=O)C2=CC=C(N)C=C2)O1
184465,184482,DB00549,DB08798,5,validation,COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C,CC1=C(C)N=C(NS(=O)(=O)C2=CC=C(N)C=C2)O1
184468,184485,DB00252,DB00799,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CCOC(=O)C1=CN=C(C=C1)C#CC1=CC2=C(SCCC2(C)C)C=C1
184475,184492,DB00418,DB00799,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CCOC(=O)C1=CN=C(C=C1)C#CC1=CC2=C(SCCC2(C)C)C=C1
184477,184494,DB00675,DB00799,5,validation,CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1,CCOC(=O)C1=CN=C(C=C1)C#CC1=CC2=C(SCCC2(C)C)C=C1
184480,184497,DB00482,DB00799,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,CCOC(=O)C1=CN=C(C=C1)C#CC1=CC2=C(SCCC2(C)C)C=C1
184482,184499,DB00468,DB00799,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CCOC(=O)C1=CN=C(C=C1)C#CC1=CC2=C(SCCC2(C)C)C=C1
184484,184501,DB00834,DB00799,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CCOC(=O)C1=CN=C(C=C1)C#CC1=CC2=C(SCCC2(C)C)C=C1
184485,184502,DB00257,DB00799,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CCOC(=O)C1=CN=C(C=C1)C#CC1=CC2=C(SCCC2(C)C)C=C1
184491,184508,DB08912,DB00799,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CCOC(=O)C1=CN=C(C=C1)C#CC1=CC2=C(SCCC2(C)C)C=C1
184494,184511,DB01029,DB00799,5,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CCOC(=O)C1=CN=C(C=C1)C#CC1=CC2=C(SCCC2(C)C)C=C1
184498,184515,DB01685,DB00799,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,CCOC(=O)C1=CN=C(C=C1)C#CC1=CC2=C(SCCC2(C)C)C=C1
184508,184525,DB00975,DB00772,12,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
184511,184528,DB00208,DB00772,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
184525,184542,DB01151,DB00772,5,validation,CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
184538,184555,DB01047,DB00772,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
184540,184557,DB00240,DB00772,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
184551,184568,DB00620,DB00772,25,validation,[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
184561,184578,DB01130,DB00772,25,validation,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
184562,184579,DB01222,DB00772,25,validation,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
184563,184580,DB08971,DB00772,25,validation,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
184567,184584,DB00285,DB00772,5,validation,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
184568,184585,DB08865,DB00772,5,validation,C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
184569,184586,DB12332,DB00772,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
184573,184590,DB00268,DB00772,5,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
184578,184595,DB01589,DB00772,9,validation,FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
184594,184611,DB00564,DB03756,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O
184595,184612,DB00794,DB03756,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O
184598,184615,DB00673,DB03756,6,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O
184603,184620,DB01097,DB03756,5,validation,CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O
184617,184634,DB00834,DB03756,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O
184632,184649,DB00169,DB03756,5,validation,CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O
184634,184651,DB09198,DB03756,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O
184639,184656,DB00177,DB03756,5,validation,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O
184641,184658,DB00678,DB03756,5,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O
184645,184662,DB00322,DB03756,5,validation,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O,CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O
184648,184665,DB01685,DB03756,5,validation,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1,CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O
184649,184666,DB00252,DB11560,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,OC(=O)CSC1=NN=C(Br)N1C1=CC=C(C2CC2)C2=C1C=CC=C2
184653,184670,DB00794,DB11560,6,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,OC(=O)CSC1=NN=C(Br)N1C1=CC=C(C2CC2)C2=C1C=CC=C2
184657,184674,DB00418,DB11560,6,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,OC(=O)CSC1=NN=C(Br)N1C1=CC=C(C2CC2)C2=C1C=CC=C2
184659,184676,DB00705,DB11560,5,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,OC(=O)CSC1=NN=C(Br)N1C1=CC=C(C2CC2)C2=C1C=CC=C2
184662,184679,DB09167,DB11560,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,OC(=O)CSC1=NN=C(Br)N1C1=CC=C(C2CC2)C2=C1C=CC=C2
184670,184687,DB00398,DB11560,5,validation,CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,OC(=O)CSC1=NN=C(Br)N1C1=CC=C(C2CC2)C2=C1C=CC=C2
184671,184688,DB01124,DB11560,5,validation,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,OC(=O)CSC1=NN=C(Br)N1C1=CC=C(C2CC2)C2=C1C=CC=C2
184678,184695,DB00582,DB11560,5,validation,C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,OC(=O)CSC1=NN=C(Br)N1C1=CC=C(C2CC2)C2=C1C=CC=C2
184680,184697,DB00257,DB11560,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,OC(=O)CSC1=NN=C(Br)N1C1=CC=C(C2CC2)C2=C1C=CC=C2
184683,184700,DB06595,DB11560,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,OC(=O)CSC1=NN=C(Br)N1C1=CC=C(C2CC2)C2=C1C=CC=C2
184684,184701,DB00224,DB11560,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,OC(=O)CSC1=NN=C(Br)N1C1=CC=C(C2CC2)C2=C1C=CC=C2
184685,184702,DB06414,DB11560,5,validation,CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N,OC(=O)CSC1=NN=C(Br)N1C1=CC=C(C2CC2)C2=C1C=CC=C2
184686,184703,DB00091,DB11560,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,OC(=O)CSC1=NN=C(Br)N1C1=CC=C(C2CC2)C2=C1C=CC=C2
184687,184704,DB00622,DB11560,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,OC(=O)CSC1=NN=C(Br)N1C1=CC=C(C2CC2)C2=C1C=CC=C2
184696,184713,DB09063,DB11560,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,OC(=O)CSC1=NN=C(Br)N1C1=CC=C(C2CC2)C2=C1C=CC=C2
184698,184715,DB01029,DB11560,5,validation,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,OC(=O)CSC1=NN=C(Br)N1C1=CC=C(C2CC2)C2=C1C=CC=C2
184699,184716,DB00678,DB11560,5,validation,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,OC(=O)CSC1=NN=C(Br)N1C1=CC=C(C2CC2)C2=C1C=CC=C2
184710,184727,DB00564,DB09296,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC1=CC=C(C=C1)[C@@H]1CC[C@H](N1C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)C=C1
184712,184729,DB01174,DB09296,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC1=CC=C(C=C1)[C@@H]1CC[C@H](N1C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)C=C1
184715,184732,DB09280,DB09296,9,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC1=CC=C(C=C1)[C@@H]1CC[C@H](N1C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)C=C1
184719,184736,DB00482,DB09296,5,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC1=CC=C(C=C1)[C@@H]1CC[C@H](N1C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)C=C1
184721,184738,DB00468,DB09296,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC1=CC=C(C=C1)[C@@H]1CC[C@H](N1C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)C=C1
184728,184745,DB09291,DB09296,9,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC1=CC=C(C=C1)[C@@H]1CC[C@H](N1C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)C=C1
184735,184752,DB01023,DB09296,5,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC1=CC=C(C=C1)[C@@H]1CC[C@H](N1C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)C=C1
184741,184758,DB06210,DB09296,9,validation,CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC1=CC=C(C=C1)[C@@H]1CC[C@H](N1C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)C=C1
184743,184760,DB00252,DB06803,6,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,OC1=C(C=C(Cl)C=C1)C(=O)NC1=C(Cl)C=C(C=C1)[N+]([O-])=O
184744,184761,DB01045,DB06803,6,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C,OC1=C(C=C(Cl)C=C1)C(=O)NC1=C(Cl)C=C(C=C1)[N+]([O-])=O
184748,184765,DB01174,DB06803,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,OC1=C(C=C(Cl)C=C1)C(=O)NC1=C(Cl)C=C(C=C1)[N+]([O-])=O
184752,184769,DB09280,DB06803,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,OC1=C(C=C(Cl)C=C1)C(=O)NC1=C(Cl)C=C(C=C1)[N+]([O-])=O
184757,184774,DB08816,DB06803,5,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,OC1=C(C=C(Cl)C=C1)C(=O)NC1=C(Cl)C=C(C=C1)[N+]([O-])=O
184761,184778,DB00468,DB06803,5,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,OC1=C(C=C(Cl)C=C1)C(=O)NC1=C(Cl)C=C(C=C1)[N+]([O-])=O
184763,184780,DB00227,DB06803,5,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,OC1=C(C=C(Cl)C=C1)C(=O)NC1=C(Cl)C=C(C=C1)[N+]([O-])=O
184764,184781,DB00176,DB06803,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,OC1=C(C=C(Cl)C=C1)C(=O)NC1=C(Cl)C=C(C=C1)[N+]([O-])=O
184771,184788,DB00203,DB06803,5,validation,CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1,OC1=C(C=C(Cl)C=C1)C(=O)NC1=C(Cl)C=C(C=C1)[N+]([O-])=O
184772,184789,DB00196,DB06803,5,validation,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,OC1=C(C=C(Cl)C=C1)C(=O)NC1=C(Cl)C=C(C=C1)[N+]([O-])=O
184776,184793,DB01026,DB06803,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,OC1=C(C=C(Cl)C=C1)C(=O)NC1=C(Cl)C=C(C=C1)[N+]([O-])=O
184792,184809,DB09063,DB06803,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,OC1=C(C=C(Cl)C=C1)C(=O)NC1=C(Cl)C=C(C=C1)[N+]([O-])=O
184797,184814,DB00205,DB06803,5,validation,CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,OC1=C(C=C(Cl)C=C1)C(=O)NC1=C(Cl)C=C(C=C1)[N+]([O-])=O
184810,184827,DB00418,DB00750,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,CCCNC(C)C(=O)NC1=CC=CC=C1C
184815,184832,DB01236,DB00750,25,validation,FCOC(C(F)(F)F)C(F)(F)F,CCCNC(C)C(=O)NC1=CC=CC=C1C
184818,184835,DB01015,DB00750,25,validation,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,CCCNC(C)C(=O)NC1=CC=CC=C1C
184821,184838,DB00468,DB00750,25,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,CCCNC(C)C(=O)NC1=CC=CC=C1C
184824,184841,DB00193,DB00750,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,CCCNC(C)C(=O)NC1=CC=CC=C1C
184825,184842,DB00230,DB00750,13,validation,CC(C)C[C@H](CN)CC(O)=O,CCCNC(C)C(=O)NC1=CC=CC=C1C
184828,184845,DB00502,DB00750,25,validation,OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,CCCNC(C)C(=O)NC1=CC=CC=C1C
184829,184846,DB00246,DB00750,25,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,CCCNC(C)C(=O)NC1=CC=CC=C1C
184830,184847,DB00363,DB00750,25,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CCCNC(C)C(=O)NC1=CC=CC=C1C
184831,184848,DB00477,DB00750,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,CCCNC(C)C(=O)NC1=CC=CC=C1C
184833,184850,DB01075,DB00750,25,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CCCNC(C)C(=O)NC1=CC=CC=C1C
184845,184862,DB00734,DB00750,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,CCCNC(C)C(=O)NC1=CC=CC=C1C
184850,184867,DB00486,DB00750,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CCCNC(C)C(=O)NC1=CC=CC=C1C
184857,184874,DB00408,DB00750,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2,CCCNC(C)C(=O)NC1=CC=CC=C1C
184871,184888,DB00897,DB00750,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,CCCNC(C)C(=O)NC1=CC=CC=C1C
184873,184890,DB01215,DB00750,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,CCCNC(C)C(=O)NC1=CC=CC=C1C
184877,184894,DB01224,DB00750,25,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,CCCNC(C)C(=O)NC1=CC=CC=C1C
184883,184900,DB01100,DB00750,25,validation,FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1,CCCNC(C)C(=O)NC1=CC=CC=C1C
184894,184911,DB00996,DB00750,25,validation,NCC1(CC(O)=O)CCCCC1,CCCNC(C)C(=O)NC1=CC=CC=C1C
184895,184912,DB00189,DB00750,25,validation,[H]C(Cl)=CC(O)(CC)C#C,CCCNC(C)C(=O)NC1=CC=CC=C1C
184906,184923,DB01623,DB00750,25,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1,CCCNC(C)C(=O)NC1=CC=CC=C1C
184908,184925,DB00281,DB00750,25,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CCCNC(C)C(=O)NC1=CC=CC=C1C
184914,184931,DB00497,DB00750,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CCCNC(C)C(=O)NC1=CC=CC=C1C
184918,184935,DB00683,DB00750,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,CCCNC(C)C(=O)NC1=CC=CC=C1C
184928,184945,DB09112,DB00750,25,validation,ON=O,CCCNC(C)C(=O)NC1=CC=CC=C1C
184933,184950,DB00250,DB00750,25,validation,NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1,CCCNC(C)C(=O)NC1=CC=CC=C1C
184940,184957,DB01154,DB00494,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N
184942,184959,DB01174,DB00494,25,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N
184957,184974,DB00458,DB00494,25,validation,CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N
184961,184978,DB00484,DB00494,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N
184979,184996,DB12532,DB00494,25,validation,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N
184982,184999,DB00611,DB00494,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N
185011,185028,DB00408,DB00494,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N
185012,185029,DB01558,DB00494,25,validation,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N
185022,185039,DB00313,DB00494,25,validation,CCCC(CCC)C(O)=O,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N
185024,185041,DB00327,DB00494,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N
185027,185044,DB00341,DB00494,25,validation,OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N
185041,185058,DB00721,DB00494,25,validation,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N
185048,185065,DB00292,DB00494,25,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N
185055,185072,DB01065,DB00494,25,validation,COC1=CC2=C(NC=C2CCNC(C)=O)C=C1,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N
185062,185079,DB01239,DB00494,25,validation,[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N
185069,185086,DB00490,DB00494,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N
185070,185087,DB00907,DB00494,25,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N
185075,185092,DB00181,DB00494,25,validation,NCC(CC(O)=O)C1=CC=C(Cl)C=C1,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N
185086,185103,DB00842,DB00494,25,validation,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N
185090,185107,DB00395,DB00494,25,validation,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N
185093,185110,DB01587,DB00494,25,validation,CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N
185097,185114,DB01433,DB00494,25,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N
185103,185120,DB00454,DB00494,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N
185104,185121,DB01002,DB00494,25,validation,CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N
185105,185122,DB00323,DB00494,25,validation,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N
185115,185132,DB00427,DB00494,25,validation,CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N
185116,185133,DB01545,DB00494,25,validation,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N
185122,185139,DB09009,DB00494,25,validation,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N
185126,185143,DB06201,DB00494,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N
185127,185144,DB00252,DB00323,25,validation,O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185142,185159,DB00321,DB00323,25,validation,CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185143,185160,DB01236,DB00323,25,validation,FCOC(C(F)(F)F)C(F)(F)F,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185147,185164,DB01240,DB00323,25,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185152,185169,DB00484,DB00323,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185158,185175,DB00283,DB00323,25,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185160,185177,DB00363,DB00323,25,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185162,185179,DB00420,DB00323,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185164,185181,DB06712,DB00323,25,validation,COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185173,185190,DB12532,DB00323,25,validation,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185179,185196,DB00557,DB00323,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185180,185197,DB06690,DB00323,25,validation,[O-][N+]#N,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185190,185207,DB00892,DB00323,25,validation,CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185192,185209,DB09085,DB00323,25,validation,CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185198,185215,DB00831,DB00323,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185199,185216,DB00933,DB00323,25,validation,CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185202,185219,DB00409,DB00323,25,validation,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185213,185230,DB00318,DB00323,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185221,185238,DB06216,DB00323,25,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185222,185239,DB00897,DB00323,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185231,185248,DB01161,DB00323,25,validation,CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185237,185254,DB00292,DB00323,25,validation,CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185256,185273,DB01192,DB00323,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185260,185277,DB00907,DB00323,25,validation,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185264,185281,DB00186,DB00323,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185266,185283,DB00298,DB00323,25,validation,CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185267,185284,DB00297,DB00323,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185272,185289,DB00813,DB00323,25,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185278,185295,DB08815,DB00323,25,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185297,185314,DB01614,DB00323,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185301,185318,DB01545,DB00323,25,validation,CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185303,185320,DB00683,DB00323,25,validation,CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185318,185335,DB09232,DB00323,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185320,185337,DB09235,DB00323,25,validation,CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185330,185347,DB01143,DB00323,25,validation,NCCCNCCSP(O)(O)=O,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185333,185350,DB09279,DB00323,25,validation,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1,CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
185342,185359,DB01320,DB06401,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CC1=C(N(CC2=CC=C(OCCN3CCCCCC3)C=C2)C2=C1C=C(O)C=C2)C1=CC=C(O)C=C1
185348,185365,DB01320,DB00651,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O
185358,185375,DB00599,DB00651,8,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O
185359,185376,DB00451,DB00651,6,validation,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O,CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O
185362,185379,DB00279,DB00651,6,validation,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(O)=O,CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O
185363,185380,DB00278,DB00651,8,validation,C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2,CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O
185364,185381,DB01208,DB00651,5,validation,C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O,CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O
185367,185384,DB00806,DB00651,9,validation,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C,CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O
185381,185398,DB00487,DB00651,5,validation,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1,CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O
185386,185403,DB00779,DB00651,5,validation,CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2,CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O
185395,185412,DB00866,DB00651,36,validation,CC(C)NCC(O)COC1=CC=CC=C1CC=C,CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O
185405,185422,DB00612,DB00651,36,validation,CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1,CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O
185414,185431,DB00951,DB00651,9,validation,NNC(=O)C1=CC=NC=C1,CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O
185415,185432,DB01264,DB00651,8,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O
185419,185436,DB08873,DB00651,8,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O
185424,185441,DB00550,DB00651,9,validation,CCCC1=CC(=O)NC(=S)N1,CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O
185428,185445,DB00389,DB00651,9,validation,CCOC(=O)N1C=CN(C)C1=S,CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O
185430,185447,DB00977,DB00651,9,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O
185442,185459,DB00790,DB00651,8,validation,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O
185451,185468,DB00701,DB00651,8,validation,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O
185452,185469,DB05265,DB00651,8,validation,[H][C@@]12CCC3=CC(C(C)C)=C(C=C3[C@@]1(C)CCC[C@@]2(C)C(O)=O)S(O)(=O)=O,CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O
185453,185470,DB01597,DB00651,8,validation,N[C@@H](CSCCCC\C=C(/NC(=O)[C@H]1CC1(C)C)C(=O)O)C(=O)O,CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O
185465,185482,DB00238,DB00520,8,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN
185467,185484,DB00625,DB00520,8,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN
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185513,185530,DB00312,DB09289,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O
185517,185534,DB00474,DB09289,6,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O
185521,185538,DB01601,DB09289,9,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O
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185527,185544,DB12598,DB09289,9,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O
185534,185551,DB00176,DB09289,25,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O
185543,185560,DB06335,DB09289,9,validation,N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2,CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O
185553,185570,DB01232,DB09289,9,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O
185554,185571,DB00503,DB09289,9,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O
185555,185572,DB00857,DB09289,5,validation,CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O
185570,185587,DB00178,DB09289,9,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O
185571,185588,DB00542,DB09289,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O,CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O
185584,185601,DB00601,DB09289,78,validation,CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1,CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O
185588,185605,DB00794,DB09279,66,validation,CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1
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185610,185627,DB01238,DB09279,66,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1
185622,185639,DB00631,DB09279,25,validation,[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12,CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1
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185635,185652,DB00418,DB00681,66,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2
185646,185663,DB00735,DB00681,12,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2
185648,185665,DB00547,DB00681,64,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2
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185652,185669,DB00443,DB00681,64,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2
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185658,185675,DB08905,DB00681,64,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2
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185670,185687,DB00655,DB00681,64,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2
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185685,185702,DB01130,DB00681,64,validation,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2
185686,185703,DB01222,DB00681,64,validation,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2
185692,185709,DB01263,DB00681,12,validation,[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2
185697,185714,DB01026,DB00681,12,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2
185703,185720,DB00525,DB00681,12,validation,CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2
185707,185724,DB09031,DB00681,12,validation,CCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2
185712,185729,DB01243,DB00681,12,validation,OC1=C(Cl)C=C(Cl)C2=C1N=CC=C2,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2
185713,185730,DB01157,DB00681,12,validation,COC1=CC(NCC2=C(C)C3=C(C=C2)N=C(N)N=C3N)=CC(OC)=C1OC,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2
185718,185735,DB01007,DB00681,12,validation,ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2
185733,185750,DB09220,DB00681,66,validation,[O-][N+](=O)OCCNC(=O)C1=CC=CN=C1,[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2
185754,185771,DB01238,DB00631,66,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12
185758,185775,DB00714,DB00631,25,validation,[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23,[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12
185764,185781,DB01282,DB00631,25,validation,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC,[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12
185780,185797,DB00849,DB01282,66,validation,CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC
185783,185800,DB00474,DB01282,66,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC
185787,185804,DB09204,DB01282,25,validation,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC
185791,185808,DB00297,DB01282,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC
185792,185809,DB01200,DB01282,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC
185795,185812,DB09227,DB01282,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC
185796,185813,DB01244,DB01282,25,validation,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC
185798,185815,DB00929,DB01282,25,validation,CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC
185800,185817,DB00917,DB01282,25,validation,CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O,[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC
185802,185819,DB01154,DB00400,8,validation,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC
185808,185825,DB01351,DB00400,8,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC
185828,185845,DB13873,DB01251,63,validation,CC(C)(OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1)C(O)=O,COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O
185837,185854,DB01241,DB01251,63,validation,CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1,COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O
185840,185857,DB01234,DB01251,12,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O
185842,185859,DB00695,DB01251,12,validation,NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O,COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O
185844,185861,DB01297,DB01251,63,validation,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1,COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O
185845,185862,DB04876,DB01251,63,validation,OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N,COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O
185847,185864,DB01261,DB01251,63,validation,N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F,COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O
185848,185865,DB08882,DB01251,63,validation,CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1,COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O
185854,185871,DB01110,DB01251,63,validation,ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O
185856,185873,DB06203,DB01251,63,validation,CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O,COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O
185866,185883,DB01295,DB01251,63,validation,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1,COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O
185882,185899,DB01319,DB01251,12,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O
185886,185903,DB09123,DB01251,12,validation,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H],COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O
185897,185914,DB01232,DB01251,12,validation,[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(O)=N)NC(=O)C1=NC2=CC=CC=C2C=C1,COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O
185899,185916,DB04868,DB01251,12,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O
185904,185921,DB00977,DB01251,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O
185914,185931,DB08815,DB01251,12,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O
185916,185933,DB09009,DB01251,12,validation,CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC,COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O
185918,185935,DB00903,DB01251,12,validation,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1,COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O
185925,185942,DB01169,DB01251,12,validation,O=[As]O[As]=O,COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O
185932,185949,DB01325,DB01251,12,validation,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O,COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O
185943,185960,DB01032,DB01251,7,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O
185949,185966,DB00592,DB01251,12,validation,C1CNCCN1,COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O
185954,185971,DB01136,DB01289,63,validation,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2,CC1=CC(=NO1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
185962,185979,DB00359,DB01289,63,validation,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,CC1=CC(=NO1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
185967,185984,DB00263,DB01289,63,validation,CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,CC1=CC(=NO1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
185978,185995,DB00571,DB01289,63,validation,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12,CC1=CC(=NO1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
185984,186001,DB01214,DB01289,63,validation,CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1,CC1=CC(=NO1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
185986,186003,DB01580,DB01289,63,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,CC1=CC(=NO1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
185988,186005,DB08807,DB01289,63,validation,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1,CC1=CC(=NO1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
185993,186010,DB01132,DB01289,63,validation,CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CC1=CC(=NO1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
185996,186013,DB00521,DB01289,63,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,CC1=CC(=NO1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
186008,186025,DB00699,DB06717,25,validation,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
186014,186031,DB01201,DB01264,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1
186017,186034,DB09280,DB01264,6,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1
186021,186038,DB00834,DB01264,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1
186026,186043,DB00224,DB01264,5,validation,CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1
186041,186058,DB06290,DB01264,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1
186043,186060,DB09214,DB01264,25,validation,[H][C@@](C)(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1
186056,186073,DB01174,DB00615,6,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21
186060,186077,DB00559,DB00615,8,validation,COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21
186063,186080,DB01601,DB00615,10,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21
186064,186081,DB00254,DB00615,5,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21
186069,186086,DB00735,DB00615,9,validation,CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21
186070,186087,DB00176,DB00615,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21
186072,186089,DB00834,DB00615,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21
186074,186091,DB01319,DB00615,10,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21
186085,186102,DB00283,DB00615,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21
186093,186110,DB01188,DB00615,9,validation,CC1=CC(=O)N(O)C(=C1)C1CCCCC1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21
186106,186123,DB01157,DB00615,9,validation,COC1=CC(NCC2=C(C)C3=C(C=C2)N=C(N)N=C3N)=CC(OC)=C1OC,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21
186107,186124,DB01422,DB00615,9,validation,OC1=C2N=CC=CC2=C(C=C1)[N+]([O-])=O,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21
186108,186125,DB00826,DB00615,9,validation,[H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@]4([H])O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC(=O)\C=C\[C@@]1([H])O2)O3,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21
186113,186130,DB00251,DB00615,9,validation,CC(C)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21
186120,186137,DB01127,DB00615,9,validation,ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21
186124,186141,DB08912,DB00615,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21
186134,186151,DB04839,DB00615,8,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21
186142,186159,DB00248,DB01007,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1
186145,186162,DB01186,DB01007,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1
186149,186166,DB00900,DB01007,0,validation,OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1NC=NC2=O,ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1
186165,186182,DB00364,DB00826,0,validation,O[Al](O)OS(=O)(=O)OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O,[H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@]4([H])O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC(=O)\C=C\[C@@]1([H])O2)O3
186166,186183,DB00900,DB00826,0,validation,OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1NC=NC2=O,[H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@]4([H])O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC(=O)\C=C\[C@@]1([H])O2)O3
186167,186184,DB01320,DB08943,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=C(Cl)C=CC=C1Cl
186169,186186,DB08881,DB08943,31,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=C(Cl)C=CC=C1Cl
186172,186189,DB00364,DB01157,0,validation,O[Al](O)OS(=O)(=O)OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O,COC1=CC(NCC2=C(C)C3=C(C=C2)N=C(N)N=C3N)=CC(OC)=C1OC
186183,186200,DB00364,DB01153,0,validation,O[Al](O)OS(=O)(=O)OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O,ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CSC2=C1C=CC=C2Cl
186186,186203,DB01320,DB00646,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,C[C@H]1OC(OC2CC(O)C(C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)\C=C\C=C\CC\C=C\C=C\C=C\C=C\2)C(O)=O)[C@@H](O)[C@@H](N)[C@@H]1O
186194,186211,DB06772,DB09031,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,CCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C
186196,186213,DB01078,DB09031,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,CCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C
186199,186216,DB00900,DB09031,0,validation,OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1NC=NC2=O,CCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C
186203,186220,DB00987,DB01099,12,validation,NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,NC1=C(F)C=NC(=O)N1
186209,186226,DB01320,DB09073,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O
186224,186241,DB09054,DB09073,9,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O
186238,186255,DB02703,DB09073,9,validation,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O
186242,186259,DB00511,DB09073,16,validation,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1,CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O
186252,186269,DB09280,DB06290,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1
186254,186271,DB01175,DB06290,8,validation,CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1
186264,186281,DB08881,DB06290,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1
186267,186284,DB00699,DB06290,25,validation,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1
186276,186293,DB01320,DB06820,8,validation,OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,ClC1=CC=C(CSC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
186277,186294,DB00364,DB06820,0,validation,O[Al](O)OS(=O)(=O)OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O,ClC1=CC=C(CSC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
186282,186299,DB01174,DB08899,8,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F
186290,186307,DB00176,DB08899,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F
186294,186311,DB00648,DB08899,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F
186295,186312,DB00257,DB08899,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F
186298,186315,DB09054,DB08899,9,validation,[H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F
186300,186317,DB08933,DB08899,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F
186302,186319,DB08912,DB08899,8,validation,CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F
186306,186323,DB06290,DB08899,9,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F
186309,186326,DB09048,DB08899,9,validation,CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F
186310,186327,DB06717,DB08899,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F
186317,186334,DB00900,DB01188,0,validation,OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1NC=NC2=O,CC1=CC(=O)N(O)C(=C1)C1CCCCC1
186323,186340,DB00364,DB01141,0,validation,O[Al](O)OS(=O)(=O)OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O,CCCCCOC1=CC=C(C=C1)C1=CC(=NO1)C1=CC=C(C=C1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC(OS(O)(=O)=O)=C(O)C=C1)[C@H](O)CC(N)=O
186335,186352,DB00248,DB01127,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
186339,186356,DB08881,DB01127,31,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
186348,186365,DB00364,DB02513,0,validation,O[Al](O)OS(=O)(=O)OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O,CC(C)C1=CC=C(C)C=C1O
186354,186371,DB00238,DB08820,9,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C
186356,186373,DB00673,DB08820,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C
186359,186376,DB00705,DB08820,9,validation,CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C
186363,186380,DB00208,DB08820,9,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C
186364,186381,DB00343,DB08820,9,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C
186365,186382,DB00227,DB08820,9,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C
186366,186383,DB00176,DB08820,9,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C
186378,186395,DB00648,DB08820,8,validation,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C
186385,186402,DB01026,DB08820,9,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C
186386,186403,DB01211,DB08820,9,validation,[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C
186388,186405,DB04855,DB08820,9,validation,CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C
186400,186417,DB00872,DB08820,9,validation,CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C
186401,186418,DB00199,DB08820,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C
186407,186424,DB08933,DB08820,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C
186408,186425,DB04868,DB08820,9,validation,CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C
186414,186431,DB08881,DB08820,8,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C
186425,186442,DB08881,DB09040,31,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,C[C@@H](N1CCC(=C)CC1)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1
186426,186443,DB00900,DB09040,0,validation,OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1NC=NC2=O,C[C@@H](N1CCC(=C)CC1)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1
186428,186445,DB00364,DB09041,0,validation,O[Al](O)OS(=O)(=O)OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O,OB1OCC2=CC(F)=CC=C12
186431,186448,DB00364,DB00639,0,validation,O[Al](O)OS(=O)(=O)OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O,ClC1=CC=C(CCC(CN2C=CN=C2)SC2=C(Cl)C=CC=C2Cl)C=C1
186432,186449,DB08881,DB00639,31,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,ClC1=CC=C(CCC(CN2C=CN=C2)SC2=C(Cl)C=CC=C2Cl)C=C1
186433,186450,DB00900,DB00639,0,validation,OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1NC=NC2=O,ClC1=CC=C(CCC(CN2C=CN=C2)SC2=C(Cl)C=CC=C2Cl)C=C1
186437,186454,DB00696,DB04794,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,C1=CN(C=N1)C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1
186460,186477,DB01384,DB03793,12,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C,OC(=O)C1=CC=CC=C1
186468,186485,DB00663,DB03793,12,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,OC(=O)C1=CC=CC=C1
186470,186487,DB13158,DB03793,12,validation,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl,OC(=O)C1=CC=CC=C1
186476,186493,DB00394,DB03793,12,validation,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,OC(=O)C1=CC=CC=C1
186481,186498,DB00596,DB03793,12,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,OC(=O)C1=CC=CC=C1
186491,186508,DB00741,DB03793,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,OC(=O)C1=CC=CC=C1
186492,186509,DB02187,DB03793,12,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3,OC(=O)C1=CC=CC=C1
186495,186512,DB01222,DB03793,12,validation,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,OC(=O)C1=CC=CC=C1
186496,186513,DB08971,DB03793,12,validation,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO,OC(=O)C1=CC=CC=C1
186507,186524,DB00564,DB04876,6,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N
186513,186530,DB00443,DB04876,12,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N
186514,186531,DB00860,DB04876,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N
186515,186532,DB00687,DB04876,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N
186516,186533,DB01380,DB04876,12,validation,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N
186517,186534,DB00620,DB04876,12,validation,[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N
186518,186535,DB00635,DB04876,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N
186520,186537,DB00741,DB04876,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N
186523,186540,DB00166,DB04876,63,validation,OC(=O)CCCC[C@@H]1CCSS1,OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N
186527,186544,DB01319,DB04876,12,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N
186530,186547,DB09123,DB04876,12,validation,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H],OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N
186553,186570,DB01238,DB04876,12,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N
186555,186572,DB08815,DB04876,12,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N
186568,186585,DB00999,DB04876,12,validation,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1,OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N
186580,186597,DB06791,DB04876,12,validation,[H]N([H])CCCCC1N([H])C(=O)C(CC2=CN([H])C3=CC=CC=C23)N([H])C(=O)C(CC2=CC=C(O)C=C2)N([H])C(=O)C(CSSCC(N([H])C(=O)C(N([H])C1=O)C(C)C)C(=O)N([H])C(C(C)O)C(=O)N([H])[H])N([H])C(=O)C(CC1=CC2=CC=CC=C2C=C1)N([H])[H],OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N
186581,186598,DB01590,DB04876,12,validation,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC,OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N
186591,186608,DB00932,DB05265,8,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,[H][C@@]12CCC3=CC(C(C)C)=C(C=C3[C@@]1(C)CCC[C@@]2(C)C(O)=O)S(O)(=O)=O
186592,186609,DB08873,DB05265,8,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,[H][C@@]12CCC3=CC(C(C)C)=C(C=C3[C@@]1(C)CCC[C@@]2(C)C(O)=O)S(O)(=O)=O
186599,186616,DB00511,DB05265,16,validation,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1,[H][C@@]12CCC3=CC(C(C)C)=C(C=C3[C@@]1(C)CCC[C@@]2(C)C(O)=O)S(O)(=O)=O
186605,186622,DB06786,DB00677,25,validation,[H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CC(C)OP(F)(=O)OC(C)C
186606,186623,DB06781,DB00677,25,validation,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CC(C)OP(F)(=O)OC(C)C
186612,186629,DB01384,DB00677,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C,CC(C)OP(F)(=O)OC(C)C
186616,186633,DB00588,DB00677,25,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CC(C)OP(F)(=O)OC(C)C
186621,186638,DB00860,DB00677,25,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC(C)OP(F)(=O)OC(C)C
186623,186640,DB00873,DB00677,25,validation,[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC(C)OP(F)(=O)OC(C)C
186627,186644,DB00394,DB00677,25,validation,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC(C)OP(F)(=O)OC(C)C
186632,186649,DB00596,DB00677,25,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CC(C)OP(F)(=O)OC(C)C
186635,186652,DB00620,DB00677,25,validation,[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC(C)OP(F)(=O)OC(C)C
186638,186655,DB00764,DB00677,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC(C)OP(F)(=O)OC(C)C
186641,186658,DB01234,DB00677,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC(C)OP(F)(=O)OC(C)C
186643,186660,DB02187,DB00677,25,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3,CC(C)OP(F)(=O)OC(C)C
186649,186666,DB00180,DB00677,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,CC(C)OP(F)(=O)OC(C)C
186650,186667,DB08873,DB00677,8,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,CC(C)OP(F)(=O)OC(C)C
186662,186679,DB00215,DB00544,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,FC1=CNC(=O)NC1=O
186668,186685,DB00257,DB00544,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,FC1=CNC(=O)NC1=O
186669,186686,DB00625,DB00544,5,validation,FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,FC1=CNC(=O)NC1=O
186670,186687,DB06595,DB00544,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,FC1=CNC(=O)NC1=O
186671,186688,DB00268,DB00544,5,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,FC1=CNC(=O)NC1=O
186676,186693,DB09120,DB00544,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,FC1=CNC(=O)NC1=O
186677,186694,DB09198,DB00544,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,FC1=CNC(=O)NC1=O
186680,186697,DB00916,DB00544,9,validation,CC1=NC=C(N1CCO)[N+]([O-])=O,FC1=CNC(=O)NC1=O
186681,186698,DB01259,DB00544,5,validation,CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,FC1=CNC(=O)NC1=O
186683,186700,DB00864,DB00544,25,validation,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC,FC1=CNC(=O)NC1=O
186691,186708,DB05219,DB00544,5,validation,OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2,FC1=CNC(=O)NC1=O
186695,186712,DB11596,DB00544,25,validation,NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2C=O)N1,FC1=CNC(=O)NC1=O
186698,186715,DB01078,DB00544,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,FC1=CNC(=O)NC1=O
186707,186724,DB00932,DB11586,8,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,[H][C@@](N=C(O)OC(C)(C)C)(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=NC=C(OC)C2=C1C=C(Cl)C=C2)C(C)(C)C
186718,186735,DB00193,DB06690,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,[O-][N+]#N
186723,186740,DB00246,DB06690,25,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,[O-][N+]#N
186729,186746,DB06204,DB06690,53,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,[O-][N+]#N
186733,186750,DB00470,DB06690,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,[O-][N+]#N
186734,186751,DB00557,DB06690,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,[O-][N+]#N
186750,186767,DB01551,DB06690,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,[O-][N+]#N
186755,186772,DB00433,DB06690,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,[O-][N+]#N
186760,186777,DB01215,DB06690,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,[O-][N+]#N
186767,186784,DB00875,DB06690,25,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,[O-][N+]#N
186770,186787,DB01221,DB06690,25,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,[O-][N+]#N
186778,186795,DB00490,DB06690,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,[O-][N+]#N
186779,186796,DB00996,DB06690,25,validation,NCC1(CC(O)=O)CCCCC1,[O-][N+]#N
186780,186797,DB00186,DB06690,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,[O-][N+]#N
186803,186820,DB00418,DB01440,25,validation,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,OCCCC([O-])=O
186805,186822,DB00924,DB01440,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,OCCCC([O-])=O
186806,186823,DB01236,DB01440,25,validation,FCOC(C(F)(F)F)C(F)(F)F,OCCCC([O-])=O
186816,186833,DB00420,DB01440,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,OCCCC([O-])=O
186820,186837,DB08883,DB01440,53,validation,O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1,OCCCC([O-])=O
186823,186840,DB00557,DB01440,53,validation,OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,OCCCC([O-])=O
186824,186841,DB00450,DB01440,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,OCCCC([O-])=O
186825,186842,DB00734,DB01440,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,OCCCC([O-])=O
186826,186843,DB00653,DB01440,53,validation,[Mg++].[O-]S([O-])(=O)=O,OCCCC([O-])=O
186829,186846,DB00486,DB01440,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,OCCCC([O-])=O
186830,186847,DB00334,DB01440,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,OCCCC([O-])=O
186839,186856,DB00371,DB01440,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,OCCCC([O-])=O
186846,186863,DB00237,DB01440,25,validation,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,OCCCC([O-])=O
186850,186867,DB00899,DB01440,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,OCCCC([O-])=O
186852,186869,DB00875,DB01440,25,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,OCCCC([O-])=O
186856,186873,DB01238,DB01440,25,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,OCCCC([O-])=O
186859,186876,DB00628,DB01440,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,OCCCC([O-])=O
186860,186877,DB01192,DB01440,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,OCCCC([O-])=O
186861,186878,DB01198,DB01440,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,OCCCC([O-])=O
186863,186880,DB00996,DB01440,25,validation,NCC1(CC(O)=O)CCCCC1,OCCCC([O-])=O
186868,186885,DB00962,DB01440,25,validation,CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,OCCCC([O-])=O
186870,186887,DB00454,DB01440,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,OCCCC([O-])=O
186877,186894,DB00829,DB01440,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,OCCCC([O-])=O
186885,186902,DB00599,DB00645,25,validation,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1
186886,186903,DB00924,DB00645,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1
186889,186906,DB00176,DB00645,25,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1
186891,186908,DB00230,DB00645,13,validation,CC(C)C[C@H](CN)CC(O)=O,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1
186892,186909,DB00484,DB00645,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1
186893,186910,DB00333,DB00645,25,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1
186896,186913,DB00363,DB00645,25,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1
186899,186916,DB01075,DB00645,25,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1
186914,186931,DB00486,DB00645,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1
186916,186933,DB00334,DB00645,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1
186918,186935,DB00831,DB00645,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1
186934,186951,DB06216,DB00645,25,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1
186935,186952,DB00897,DB00645,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1
186944,186961,DB00652,DB00645,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1
186945,186962,DB00875,DB00645,25,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1
186948,186965,DB01221,DB00645,25,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1
186949,186966,DB01238,DB00645,25,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1
186950,186967,DB00679,DB00645,25,validation,CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1
186952,186969,DB00628,DB00645,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1
186954,186971,DB01624,DB00645,25,validation,OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1
186961,186978,DB00297,DB00645,25,validation,CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1
186962,186979,DB00296,DB00645,25,validation,CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1
186963,186980,DB00818,DB00645,25,validation,CC(C)C1=CC=CC(C(C)C)=C1O,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1
186965,186982,DB00842,DB00645,25,validation,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1
186972,186989,DB00844,DB00645,25,validation,O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1
186983,187000,DB06201,DB00645,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1
186988,187005,DB00201,DB00640,12,validation,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1
186993,187010,DB01174,DB00228,25,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,FC(F)OC(F)(F)C(F)Cl
186995,187012,DB01351,DB00228,25,validation,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,FC(F)OC(F)(F)C(F)Cl
187004,187021,DB00230,DB00228,13,validation,CC(C)C[C@H](CN)CC(O)=O,FC(F)OC(F)(F)C(F)Cl
187005,187022,DB00484,DB00228,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,FC(F)OC(F)(F)C(F)Cl
187013,187030,DB00477,DB00228,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,FC(F)OC(F)(F)C(F)Cl
187019,187036,DB01440,DB00228,25,validation,OCCCC([O-])=O,FC(F)OC(F)(F)C(F)Cl
187021,187038,DB00470,DB00228,53,validation,[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1,FC(F)OC(F)(F)C(F)Cl
187024,187041,DB00450,DB00228,53,validation,FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,FC(F)OC(F)(F)C(F)Cl
187025,187042,DB00734,DB00228,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,FC(F)OC(F)(F)C(F)Cl
187027,187044,DB00653,DB00228,53,validation,[Mg++].[O-]S([O-])(=O)=O,FC(F)OC(F)(F)C(F)Cl
187029,187046,DB09072,DB00228,53,validation,[Na+].OCCCC([O-])=O,FC(F)OC(F)(F)C(F)Cl
187033,187050,DB00831,DB00228,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,FC(F)OC(F)(F)C(F)Cl
187044,187061,DB00433,DB00228,25,validation,CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,FC(F)OC(F)(F)C(F)Cl
187060,187077,DB01238,DB00228,25,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,FC(F)OC(F)(F)C(F)Cl
187092,187109,DB01174,DB00721,25,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1
187096,187113,DB00474,DB00721,25,validation,CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1
187098,187115,DB00924,DB00721,25,validation,CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1
187101,187118,DB00176,DB00721,25,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1
187103,187120,DB00230,DB00721,13,validation,CC(C)C[C@H](CN)CC(O)=O,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1
187108,187125,DB00363,DB00721,25,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1
187127,187144,DB00486,DB00721,53,validation,[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1
187129,187146,DB00334,DB00721,25,validation,CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1
187133,187150,DB00409,DB00721,25,validation,CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1
187137,187154,DB00802,DB00721,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1
187140,187157,DB00318,DB00721,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1
187143,187160,DB00371,DB00721,25,validation,CCCC(C)(COC(N)=O)COC(N)=O,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1
187148,187165,DB00897,DB00721,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1
187153,187170,DB01224,DB00721,25,validation,OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1
187164,187181,DB00623,DB00721,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1
187170,187187,DB00996,DB00721,25,validation,NCC1(CC(O)=O)CCCCC1,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1
187171,187188,DB00189,DB00721,25,validation,[H]C(Cl)=CC(O)(CC)C#C,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1
187180,187197,DB08815,DB00721,25,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1
187187,187204,DB00454,DB00721,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1
187189,187206,DB00647,DB00721,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1
187192,187209,DB01081,DB00721,25,validation,CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1
187199,187216,DB00564,DB00527,25,validation,NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC
187208,187225,DB00176,DB00527,25,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC
187219,187236,DB00366,DB00527,53,validation,CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC
187236,187253,DB00402,DB00527,25,validation,CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC
187246,187263,DB00313,DB00527,25,validation,CCCC(CCC)C(O)=O,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC
187249,187266,DB00850,DB00527,25,validation,OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC
187265,187282,DB00753,DB00527,25,validation,FC(F)OC(Cl)C(F)(F)F,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC
187270,187287,DB00628,DB00527,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC
187271,187288,DB01192,DB00527,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC
187274,187291,DB00490,DB00527,25,validation,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC
187275,187292,DB00996,DB00527,25,validation,NCC1(CC(O)=O)CCCCC1,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC
187282,187299,DB00813,DB00527,25,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC
187285,187302,DB00391,DB00527,25,validation,CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC
187292,187309,DB00497,DB00527,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC
187302,187319,DB01174,DB01189,25,validation,CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,FC(F)OC(F)C(F)(F)F
187307,187324,DB01017,DB01189,53,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,FC(F)OC(F)C(F)(F)F
187310,187327,DB09204,DB01189,25,validation,CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O,FC(F)OC(F)C(F)(F)F
187315,187332,DB01075,DB01189,25,validation,CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,FC(F)OC(F)C(F)(F)F
187339,187356,DB00206,DB01189,25,validation,[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2,FC(F)OC(F)C(F)(F)F
187343,187360,DB00231,DB01189,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,FC(F)OC(F)C(F)(F)F
187346,187363,DB00753,DB01189,25,validation,FC(F)OC(Cl)C(F)(F)F,FC(F)OC(F)C(F)(F)F
187352,187369,DB00186,DB01189,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,FC(F)OC(F)C(F)(F)F
187358,187375,DB00454,DB01189,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,FC(F)OC(F)C(F)(F)F
187364,187381,DB00690,DB01189,25,validation,CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,FC(F)OC(F)C(F)(F)F
187370,187387,DB09232,DB01189,25,validation,COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1,FC(F)OC(F)C(F)(F)F
187374,187391,DB00422,DB01189,61,validation,COC(=O)C(C1CCCCN1)C1=CC=CC=C1,FC(F)OC(F)C(F)(F)F
187375,187392,DB06201,DB01189,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,FC(F)OC(F)C(F)(F)F
187380,187397,DB00312,DB00189,25,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,[H]C(Cl)=CC(O)(CC)C#C
187388,187405,DB00193,DB00189,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,[H]C(Cl)=CC(O)(CC)C#C
187390,187407,DB00484,DB00189,53,validation,BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12,[H]C(Cl)=CC(O)(CC)C#C
187394,187411,DB00363,DB00189,25,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,[H]C(Cl)=CC(O)(CC)C#C
187396,187413,DB00420,DB00189,25,validation,CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12,[H]C(Cl)=CC(O)(CC)C#C
187407,187424,DB00734,DB00189,25,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,[H]C(Cl)=CC(O)(CC)C#C
187416,187433,DB00404,DB00189,25,validation,CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,[H]C(Cl)=CC(O)(CC)C#C
187418,187435,DB01558,DB00189,25,validation,BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1,[H]C(Cl)=CC(O)(CC)C#C
187420,187437,DB00802,DB00189,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,[H]C(Cl)=CC(O)(CC)C#C
187428,187445,DB06216,DB00189,25,validation,OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1,[H]C(Cl)=CC(O)(CC)C#C
187431,187448,DB01215,DB00189,25,validation,ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,[H]C(Cl)=CC(O)(CC)C#C
187436,187453,DB00899,DB00189,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,[H]C(Cl)=CC(O)(CC)C#C
187438,187455,DB00875,DB00189,25,validation,[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,[H]C(Cl)=CC(O)(CC)C#C
187441,187458,DB01221,DB00189,25,validation,CNC1(CCCCC1=O)C1=CC=CC=C1Cl,[H]C(Cl)=CC(O)(CC)C#C
187445,187462,DB00628,DB00189,25,validation,OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,[H]C(Cl)=CC(O)(CC)C#C
187448,187465,DB01198,DB00189,25,validation,CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,[H]C(Cl)=CC(O)(CC)C#C
187450,187467,DB00996,DB00189,25,validation,NCC1(CC(O)=O)CCCCC1,[H]C(Cl)=CC(O)(CC)C#C
187451,187468,DB00186,DB00189,25,validation,OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,[H]C(Cl)=CC(O)(CC)C#C
187454,187471,DB00842,DB00189,25,validation,OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,[H]C(Cl)=CC(O)(CC)C#C
187467,187484,DB00829,DB00189,25,validation,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,[H]C(Cl)=CC(O)(CC)C#C
187468,187485,DB06201,DB00189,25,validation,NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,[H]C(Cl)=CC(O)(CC)C#C
187472,187489,DB01201,DB05812,8,validation,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C
187473,187490,DB09280,DB05812,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C
187474,187491,DB01601,DB05812,5,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C
187479,187496,DB00834,DB05812,9,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C
187482,187499,DB01319,DB05812,5,validation,CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C
187491,187508,DB01026,DB05812,5,validation,CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C
187493,187510,DB05521,DB05812,5,validation,[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C
187495,187512,DB00270,DB05812,5,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C
187501,187518,DB00199,DB05812,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C
187502,187519,DB00091,DB05812,5,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C
187503,187520,DB00283,DB05812,5,validation,CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C
187505,187522,DB08873,DB05812,5,validation,[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C
187506,187523,DB08933,DB05812,9,validation,ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C
187511,187528,DB09063,DB05812,9,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C
187519,187536,DB06717,DB05812,9,validation,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C
187521,187538,DB01078,DB05812,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C
187526,187543,DB00312,DB09256,6,validation,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,FC1=CN(C2CCCO2)C(=O)NC1=O
187528,187545,DB00437,DB09256,12,validation,O=C1N=CN=C2NNC=C12,FC1=CN(C2CCCO2)C(=O)NC1=O
187537,187554,DB06772,DB09256,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,FC1=CN(C2CCCO2)C(=O)NC1=O
187542,187559,DB01078,DB09256,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,FC1=CN(C2CCCO2)C(=O)NC1=O
187546,187563,DB09167,DB00851,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CN(C)\N=N\C1=C(N=CN1)C(N)=O
187547,187564,DB00208,DB00851,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CN(C)\N=N\C1=C(N=CN1)C(N)=O
187548,187565,DB08880,DB00851,8,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CN(C)\N=N\C1=C(N=CN1)C(N)=O
187557,187574,DB00951,DB00851,5,validation,NNC(=O)C1=CC=NC=C1,CN(C)\N=N\C1=C(N=CN1)C(N)=O
187560,187577,DB05812,DB00851,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CN(C)\N=N\C1=C(N=CN1)C(N)=O
187563,187580,DB00207,DB00851,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,CN(C)\N=N\C1=C(N=CN1)C(N)=O
187572,187589,DB06772,DB00851,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,CN(C)\N=N\C1=C(N=CN1)C(N)=O
187588,187605,DB08880,DB06264,8,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC(CN1CCCCC1)C(=O)C1=CC=C(C)C=C1
187605,187622,DB00300,DB06264,5,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,CC(CN1CCCCC1)C(=O)C1=CC=C(C)C=C1
187611,187628,DB09167,DB00262,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,ClCCNC(=O)N(CCCl)N=O
187612,187629,DB00208,DB00262,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,ClCCNC(=O)N(CCCl)N=O
187618,187635,DB12332,DB00262,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,ClCCNC(=O)N(CCCl)N=O
187625,187642,DB09198,DB00262,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,ClCCNC(=O)N(CCCl)N=O
187628,187645,DB00281,DB00262,5,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,ClCCNC(=O)N(CCCl)N=O
187643,187660,DB01078,DB00262,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,ClCCNC(=O)N(CCCl)N=O
187644,187661,DB00511,DB00262,16,validation,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1,ClCCNC(=O)N(CCCl)N=O
187655,187672,DB00215,DB00730,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,N1C2=CC=CC=C2N=C1C1=CSC=N1
187657,187674,DB00257,DB00730,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,N1C2=CC=CC=C2N=C1C1=CSC=N1
187659,187676,DB00188,DB00730,5,validation,CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O,N1C2=CC=CC=C2N=C1C1=CSC=N1
187664,187681,DB00207,DB00730,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,N1C2=CC=CC=C2N=C1C1=CSC=N1
187666,187683,DB01087,DB00730,8,validation,COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1,N1C2=CC=CC=C2N=C1C1=CSC=N1
187668,187685,DB08881,DB00730,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,N1C2=CC=CC=C2N=C1C1=CSC=N1
187669,187686,DB00613,DB00730,8,validation,CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1,N1C2=CC=CC=C2N=C1C1=CSC=N1
187671,187688,DB06290,DB00730,5,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,N1C2=CC=CC=C2N=C1C1=CSC=N1
187689,187706,DB05812,DB06769,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CN1C(CCCC(O)=O)=NC2=CC(=CC=C12)N(CCCl)CCCl
187698,187715,DB01248,DB06769,25,validation,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,CN1C(CCCC(O)=O)=NC2=CC(=CC=C12)N(CCCl)CCCl
187701,187718,DB06290,DB06769,5,validation,[H]\C1=C([H])\[C@]2([H])C[C@]2(N=C(O)[C@]2([H])C[C@]([H])(C[C@@]2([H])C(=O)N(C)CCCC1)OC1=C2C=CC(OC)=C(C)C2=NC(=C1)C1=NC(=CS1)C(C)C)C(O)=NS(=O)(=O)C1CC1,CN1C(CCCC(O)=O)=NC2=CC(=CC=C12)N(CCCl)CCCl
187704,187721,DB00277,DB06769,5,validation,CN1C2=C(NC=N2)C(=O)N(C)C1=O,CN1C(CCCC(O)=O)=NC2=CC(=CC=C12)N(CCCl)CCCl
187712,187769,DB00238,DB00170,5,validation,CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1,CC1=CC(=O)C2=CC=CC=C2C1=O
187713,187770,DB09167,DB00170,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CC1=CC(=O)C2=CC=CC=C2C1=O
187726,187783,DB09120,DB00170,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,CC1=CC(=O)C2=CC=CC=C2C1=O
187727,187784,DB09198,DB00170,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CC1=CC(=O)C2=CC=CC=C2C1=O
187729,187786,DB00281,DB00170,5,validation,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,CC1=CC(=O)C2=CC=CC=C2C1=O
187735,187792,DB00300,DB00170,5,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,CC1=CC(=O)C2=CC=CC=C2C1=O
187739,187796,DB01609,DB00170,9,validation,OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,CC1=CC(=O)C2=CC=CC=C2C1=O
187752,187809,DB00951,DB01412,5,validation,NNC(=O)C1=CC=NC=C1,CN1C=NC2=C1C(=O)NC(=O)N2C
187757,187814,DB09120,DB01412,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,CN1C=NC2=C1C(=O)NC(=O)N2C
187760,187817,DB06204,DB01412,25,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,CN1C=NC2=C1C(=O)NC(=O)N2C
187762,187819,DB01466,DB01412,25,validation,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CN1C=NC2=C1C(=O)NC(=O)N2C
187766,187823,DB00802,DB01412,25,validation,CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,CN1C=NC2=C1C(=O)NC(=O)N2C
187794,187851,DB00277,DB01412,5,validation,CN1C2=C(NC=N2)C(=O)N(C)C1=O,CN1C=NC2=C1C(=O)NC(=O)N2C
187799,187856,DB09167,DB00978,5,validation,CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N3CCNC(C)C3)C(F)=C12
187800,187857,DB00208,DB00978,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N3CCNC(C)C3)C(F)=C12
187802,187859,DB00176,DB00978,5,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N3CCNC(C)C3)C(F)=C12
187803,187860,DB00215,DB00978,5,validation,CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N3CCNC(C)C3)C(F)=C12
187804,187861,DB12332,DB00978,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N3CCNC(C)C3)C(F)=C12
187805,187862,DB00257,DB00978,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N3CCNC(C)C3)C(F)=C12
187806,187863,DB06595,DB00978,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N3CCNC(C)C3)C(F)=C12
187810,187867,DB09120,DB00978,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N3CCNC(C)C3)C(F)=C12
187811,187868,DB09198,DB00978,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N3CCNC(C)C3)C(F)=C12
187817,187874,DB08881,DB00978,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N3CCNC(C)C3)C(F)=C12
187818,187875,DB01248,DB00978,25,validation,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N3CCNC(C)C3)C(F)=C12
187826,187883,DB01078,DB00978,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N3CCNC(C)C3)C(F)=C12
187834,187891,DB00208,DB01303,5,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,C[N+](C)(C)CCO.CN1C2=C([N-]C=N2)C(=O)N(C)C1=O
187839,187896,DB00257,DB01303,5,validation,ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1,C[N+](C)(C)CCO.CN1C2=C([N-]C=N2)C(=O)N(C)C1=O
187840,187897,DB06595,DB01303,5,validation,CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,C[N+](C)(C)CCO.CN1C2=C([N-]C=N2)C(=O)N(C)C1=O
187846,187903,DB00207,DB01303,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,C[N+](C)(C)CCO.CN1C2=C([N-]C=N2)C(=O)N(C)C1=O
187851,187908,DB00201,DB01303,5,validation,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,C[N+](C)(C)CCO.CN1C2=C([N-]C=N2)C(=O)N(C)C1=O
187866,187923,DB00176,DB00806,9,validation,COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C
187873,187930,DB00268,DB00806,5,validation,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C
187874,187931,DB05812,DB00806,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C
187877,187934,DB00207,DB00806,5,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C
187883,187940,DB00201,DB00806,5,validation,CN1C=NC2=C1C(=O)N(C)C(=O)N2C,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C
187892,187949,DB08880,DB01094,8,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1
187895,187952,DB12332,DB01094,5,validation,CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3,COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1
187900,187957,DB05812,DB01094,9,validation,[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1
187901,187958,DB09120,DB01094,5,validation,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1,COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1
187902,187959,DB09198,DB01094,5,validation,COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1
187905,187962,DB08881,DB01094,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1
187914,187971,DB00165,DB00488,12,validation,CC1=C(O)C(CO)=C(CO)C=N1,CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C
187922,187979,DB06772,DB00488,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C
187927,187984,DB09280,DB00515,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,N[Pt](N)(Cl)Cl
187932,187989,DB00243,DB00515,9,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,N[Pt](N)(Cl)Cl
187941,187998,DB08881,DB00515,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,N[Pt](N)(Cl)Cl
187942,187999,DB01656,DB00515,68,validation,FC(F)OC1=C(OCC2CC2)C=C(C=C1)C(=O)NC1=C(Cl)C=NC=C1Cl,N[Pt](N)(Cl)Cl
187945,188002,DB00511,DB00515,16,validation,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1,N[Pt](N)(Cl)Cl
187954,188011,DB01248,DB08889,25,validation,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,CC(C)C[C@H](NC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
187959,188016,DB01092,DB08889,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,CC(C)C[C@H](NC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
187967,188024,DB01253,DB00882,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,CCN(CC)CCOC1=CC=C(C=C1)C(=C(Cl)C1=CC=CC=C1)C1=CC=CC=C1
187970,188027,DB00589,DB00882,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC,CCN(CC)CCOC1=CC=C(C=C1)C(=C(Cl)C1=CC=CC=C1)C1=CC=CC=C1
187978,188035,DB09280,DB05015,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,ONC(=O)\C=C\C1=CC=CC(=C1)S(=O)(=O)NC1=CC=CC=C1
187979,188036,DB00243,DB05015,9,validation,COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1,ONC(=O)\C=C\C1=CC=CC(=C1)S(=O)(=O)NC1=CC=CC=C1
187983,188040,DB01229,DB05015,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,ONC(=O)\C=C\C1=CC=CC(=C1)S(=O)(=O)NC1=CC=CC=C1
187986,188043,DB06772,DB05015,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,ONC(=O)\C=C\C1=CC=CC(=C1)S(=O)(=O)NC1=CC=CC=C1
187988,188045,DB01078,DB05015,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,ONC(=O)\C=C\C1=CC=CC(=C1)S(=O)(=O)NC1=CC=CC=C1
187990,188047,DB01092,DB05015,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,ONC(=O)\C=C\C1=CC=CC(=C1)S(=O)(=O)NC1=CC=CC=C1
187996,188053,DB00184,DB01204,5,validation,CN1CCC[C@H]1C1=CN=CC=C1,OCCNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCCO)C=C1
187997,188054,DB00951,DB01204,5,validation,NNC(=O)C1=CC=NC=C1,OCCNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCCO)C=C1
187999,188056,DB00091,DB01204,9,validation,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,OCCNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCCO)C=C1
188000,188057,DB00320,DB01204,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,OCCNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCCO)C=C1
188001,188058,DB00531,DB01204,17,validation,ClCCN(CCCl)P1(=O)NCCCO1,OCCNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCCO)C=C1
188013,188070,DB01248,DB01204,25,validation,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,OCCNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCCO)C=C1
188022,188079,DB04839,DB01204,8,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],OCCNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCCO)C=C1
188034,188091,DB08881,DB04573,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
188046,188103,DB00937,DB00501,39,validation,CCN(CC)C(C)C(=O)C1=CC=CC=C1,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N
188048,188105,DB01255,DB00501,39,validation,C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N
188050,188107,DB08880,DB13879,9,validation,C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F,CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC\C=C\C(F)(F)C2=NC3=C(C=CC=C3)N=C2O[C@@H]2C[C@H](N(C2)C1=O)C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1
188051,188108,DB09291,DB13879,9,validation,C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC\C=C\C(F)(F)C2=NC3=C(C=CC=C3)N=C2O[C@@H]2C[C@H](N(C2)C1=O)C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1
188060,188117,DB00254,DB00523,25,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(O)=O
188062,188119,DB09093,DB00523,25,validation,[H][C@]12C[C@@]3([H])[C@]([H])(N(C)C)C(O)=C(C(O)=N)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C(O)C=CC(Cl)=C1[C@@]2(C)O,C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(O)=O
188075,188132,DB01092,DB00523,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(O)=O
188086,188143,DB01357,DB00480,81,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3,NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O
188093,188150,DB01656,DB00480,68,validation,FC(F)OC1=C(OCC2CC2)C=C(C=C1)C(=O)NC1=C(Cl)C=NC=C1Cl,NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O
188094,188151,DB01248,DB00480,25,validation,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O
188096,188153,DB01396,DB00480,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O
188100,188157,DB09280,DB00709,8,validation,CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O,NC1=NC(=O)N(C=C1)[C@@H]1CS[C@H](CO)O1
188106,188163,DB08881,DB00709,9,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,NC1=NC(=O)N(C=C1)[C@@H]1CS[C@H](CO)O1
188108,188165,DB01610,DB00709,25,validation,CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O,NC1=NC(=O)N(C=C1)[C@@H]1CS[C@H](CO)O1
188110,188167,DB06210,DB00709,9,validation,CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1,NC1=NC(=O)N(C=C1)[C@@H]1CS[C@H](CO)O1
188119,188176,DB01656,DB00441,68,validation,FC(F)OC1=C(OCC2CC2)C=C(C=C1)C(=O)NC1=C(Cl)C=NC=C1Cl,NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F
188121,188178,DB06772,DB00441,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F
188128,188185,DB00337,DB00970,25,validation,[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC,[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)C1=C3N=C4C(OC3=C(C)C=C1)=C(C)C(=O)C(N)=C4C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]3([H])CCCN3C(=O)[C@H](NC1=O)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C
188138,188195,DB01396,DB00970,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)C1=C3N=C4C(OC3=C(C)C=C1)=C(C)C(=O)C(N)=C4C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]3([H])CCCN3C(=O)[C@H](NC1=O)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C
188139,188196,DB01078,DB00970,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)C1=C3N=C4C(OC3=C(C)C=C1)=C(C)C(=O)C(N)=C4C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]3([H])CCCN3C(=O)[C@H](NC1=O)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C
188141,188198,DB01092,DB00970,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)C1=C3N=C4C(OC3=C(C)C=C1)=C(C)C(=O)C(N)=C4C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]3([H])CCCN3C(=O)[C@H](NC1=O)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C
188142,188199,DB06210,DB00970,9,validation,CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1,[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)C1=C3N=C4C(OC3=C(C)C=C1)=C(C)C(=O)C(N)=C4C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]3([H])CCCN3C(=O)[C@H](NC1=O)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C
188152,188209,DB02513,DB01201,9,validation,CC(C)C1=CC=C(C)C=C1O,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O
188154,188211,DB09031,DB01201,9,validation,CCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O
188163,188220,DB00826,DB01201,9,validation,[H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@]4([H])O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC(=O)\C=C\[C@@]1([H])O2)O3,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O
188170,188227,DB04794,DB01201,9,validation,C1=CN(C=N1)C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O
188173,188230,DB08958,DB01201,9,validation,CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O
188181,188238,DB01118,DB09293,12,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,[131I-]
188190,188247,DB00959,DB01252,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,[H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C(O)=O
188192,188249,DB00860,DB01252,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C(O)=O
188195,188252,DB01380,DB01252,12,validation,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,[H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C(O)=O
188203,188260,DB00738,DB01252,12,validation,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1,[H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C(O)=O
188209,188266,DB09123,DB01252,12,validation,[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H],[H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C(O)=O
188210,188267,DB00304,DB01252,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H],[H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C(O)=O
188211,188268,DB00246,DB01252,12,validation,ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1,[H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C(O)=O
188220,188277,DB00363,DB01252,12,validation,CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12,[H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C(O)=O
188225,188282,DB01357,DB01252,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3,[H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C(O)=O
188226,188283,DB00977,DB01252,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,[H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C(O)=O
188229,188286,DB00734,DB01252,12,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,[H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C(O)=O
188234,188291,DB01238,DB01252,12,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,[H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C(O)=O
188235,188292,DB04946,DB01252,12,validation,COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O,[H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C(O)=O
188236,188293,DB08815,DB01252,12,validation,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12,[H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C(O)=O
188239,188296,DB01403,DB01252,12,validation,COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,[H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C(O)=O
188243,188300,DB06825,DB01252,12,validation,CC(C)C[C@H](NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O,[H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C(O)=O
188244,188301,DB00808,DB01252,12,validation,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O,[H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C(O)=O
188249,188306,DB00999,DB01252,12,validation,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1,[H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C(O)=O
188256,188313,DB00232,DB01252,12,validation,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,[H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C(O)=O
188259,188316,DB00310,DB01252,12,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,[H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C(O)=O
188263,188320,DB01590,DB01252,12,validation,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC,[H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C(O)=O
188265,188322,DB00627,DB01252,12,validation,OC(=O)C1=CN=CC=C1,[H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C(O)=O
188269,188326,DB04839,DB01252,12,validation,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],[H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C(O)=O
188273,188330,DB01601,DB00419,12,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
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188285,188342,DB01234,DB00419,12,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
188286,188343,DB00741,DB00419,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
188290,188347,DB00738,DB00419,12,validation,NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
188295,188352,DB00823,DB00419,12,validation,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](OC(C)=O)C=C3CC[C@@]21[H],CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
188297,188354,DB00304,DB00419,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H],CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
188300,188357,DB01264,DB00419,12,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
188302,188359,DB00367,DB00419,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H],CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
188305,188362,DB00294,DB00419,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H],CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
188310,188367,DB00503,DB00419,12,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
188314,188371,DB00877,DB00419,12,validation,[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
188316,188373,DB00734,DB00419,12,validation,CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
188324,188381,DB01621,DB00419,12,validation,CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
188329,188386,DB00887,DB00419,12,validation,CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
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188336,188393,DB00999,DB00419,12,validation,NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
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188348,188405,DB00668,DB00419,12,validation,CNC[C@H](O)C1=CC(O)=C(O)C=C1,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
188391,188448,DB00957,DB04878,12,validation,[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CC\C(C=C3CC[C@@]21[H])=N/O,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
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188408,188465,DB01238,DB04878,12,validation,ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
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188414,188471,DB00903,DB04878,12,validation,CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
188415,188472,DB00214,DB04878,12,validation,CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
188422,188479,DB06788,DB04878,12,validation,CC(O)=O.CC(O)=O.[H][C@@](CO)(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)[C@]([H])(CC1=CN=CN1)N=C(O)[C@]1([H])CCC(O)=N1)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=N[C@]([H])(CC1=CN(CC2=CC=CC=C2)C=N1)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=NCC,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
188424,188481,DB09063,DB04878,12,validation,CC(C)OC1=C(NC2=NC=C(Cl)C(N2)=NC2=CC=CC=C2S(=O)(=O)C(C)C)C=C(C)C(=C1)C1CCNCC1,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
188429,188486,DB01324,DB04878,12,validation,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
188431,188488,DB00436,DB04878,12,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
188444,188501,DB00592,DB04878,12,validation,C1CNCCN1,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
188458,188515,DB01264,DB01411,9,validation,[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1,O=C(NC1=C2OC(=CC(=O)C2=CC=C1)C1=NNN=N1)C1=CC=C(OCCCCC2=CC=CC=C2)C=C1
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188470,188527,DB00817,DB00900,8,validation,CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1,OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1NC=NC2=O
188475,188532,DB00437,DB00900,9,validation,O=C1N=CN=C2NNC=C12,OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1NC=NC2=O
188489,188546,DB00300,DB00900,12,validation,[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1NC=NC2=O
188490,188547,DB01004,DB00900,25,validation,NC1=NC2=C(N=CN2COC(CO)CO)C(=O)N1,OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1NC=NC2=O
188493,188550,DB00811,DB00900,25,validation,NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1NC=NC2=O
188495,188552,DB01601,DB01048,8,validation,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1,NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(NC2CC2)=N1
188497,188554,DB06605,DB01048,8,validation,COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O,NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(NC2CC2)=N1
188499,188556,DB12598,DB01048,8,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(NC2CC2)=N1
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188503,188560,DB00006,DB01048,8,validation,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O,NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(NC2CC2)=N1
188521,188578,DB00691,DB01048,8,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(NC2CC2)=N1
188522,188579,DB01340,DB01048,8,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(NC2CC2)=N1
188523,188580,DB00722,DB01048,8,validation,NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(NC2CC2)=N1
188530,188587,DB00178,DB01048,8,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(NC2CC2)=N1
188535,188592,DB00701,DB01048,8,validation,CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1,NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(NC2CC2)=N1
188548,188605,DB06207,DB08957,41,validation,C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F,OC(CNCCCCCCNCC(O)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1
188553,188610,DB00476,DB08957,80,validation,CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,OC(CNCCCCCCNCC(O)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1
188556,188613,DB04896,DB08957,80,validation,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1,OC(CNCCCCCCNCC(O)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1
188564,188621,DB08881,DB08957,31,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,OC(CNCCCCCCNCC(O)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1
188567,188624,DB00384,DB06767,25,validation,NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1,[NH4+].[Cl-]
188568,188625,DB00700,DB06767,25,validation,[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC,[NH4+].[Cl-]
188570,188627,DB01078,DB00648,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl
188573,188630,DB00457,DB09343,9,validation,COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1,ClC1=C(CN2CCCC2=N)NC(=O)NC1=O
188574,188631,DB12598,DB09343,9,validation,NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N,ClC1=C(CN2CCCC2=N)NC(=O)NC1=O
188575,188632,DB00501,DB09343,9,validation,C\N=C(\NCCSCC1=C(C)NC=N1)NC#N,ClC1=C(CN2CCCC2=N)NC(=O)NC1=O
188576,188633,DB00694,DB09343,9,validation,COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O,ClC1=C(CN2CCCC2=N)NC(=O)NC1=O
188580,188637,DB00368,DB09343,9,validation,NC[C@H](O)C1=CC(O)=C(O)C=C1,ClC1=C(CN2CCCC2=N)NC(=O)NC1=O
188582,188639,DB00413,DB09343,9,validation,CCCN[C@H]1CCC2=C(C1)SC(N)=N2,ClC1=C(CN2CCCC2=N)NC(=O)NC1=O
188587,188645,DB05381,DB09343,9,validation,NCCC1=CNC=N1,ClC1=C(CN2CCCC2=N)NC(=O)NC1=O
188592,188650,DB01136,DB00353,83,validation,COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO
188598,188656,DB04898,DB00353,9,validation,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO
188601,188659,DB01297,DB00353,83,validation,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO
188607,188665,DB00571,DB00353,83,validation,CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO
188608,188666,DB00335,DB00353,83,validation,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO
188615,188673,DB01580,DB00353,83,validation,CC(C)NCC(O)COC1=CC=CC=C1OCC=C,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO
188618,188676,DB08808,DB00353,83,validation,CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO
188622,188680,DB00187,DB00353,83,validation,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO
188626,188684,DB01359,DB00353,83,validation,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO
188631,188689,DB01167,DB00353,9,validation,CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO
188637,188695,DB00976,DB00353,9,validation,[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO
188638,188696,DB00199,DB00353,9,validation,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO
188640,188698,DB00320,DB00353,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO
188654,188712,DB00790,DB00353,9,validation,[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO
188657,188715,DB00881,DB00353,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO
188658,188716,DB01348,DB00353,9,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO
188661,188719,DB11586,DB00353,9,validation,[H][C@@](N=C(O)OC(C)(C)C)(C(=O)N1C[C@@]([H])(C[C@@]1([H])C(O)=N[C@@]1(C[C@@]1([H])C=C)C(O)=NS(=O)(=O)C1CC1)OC1=NC=C(OC)C2=C1C=C(Cl)C=C2)C(C)(C)C,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO
188666,188724,DB00247,DB00353,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO
188671,188729,DB01118,DB06791,51,validation,CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1,[H]N([H])CCCCC1N([H])C(=O)C(CC2=CN([H])C3=CC=CC=C23)N([H])C(=O)C(CC2=CC=C(O)C=C2)N([H])C(=O)C(CSSCC(N([H])C(=O)C(N([H])C1=O)C(C)C)C(=O)N([H])C(C(C)O)C(=O)N([H])[H])N([H])C(=O)C(CC1=CC2=CC=CC=C2C=C1)N([H])[H]
188678,188736,DB00468,DB06791,63,validation,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,[H]N([H])CCCCC1N([H])C(=O)C(CC2=CN([H])C3=CC=CC=C23)N([H])C(=O)C(CC2=CC=C(O)C=C2)N([H])C(=O)C(CSSCC(N([H])C(=O)C(N([H])C1=O)C(C)C)C(=O)N([H])C(C(C)O)C(=O)N([H])[H])N([H])C(=O)C(CC1=CC2=CC=CC=C2C=C1)N([H])[H]
188694,188752,DB00489,DB06791,51,validation,CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1,[H]N([H])CCCCC1N([H])C(=O)C(CC2=CN([H])C3=CC=CC=C23)N([H])C(=O)C(CC2=CC=C(O)C=C2)N([H])C(=O)C(CSSCC(N([H])C(=O)C(N([H])C1=O)C(C)C)C(=O)N([H])C(C(C)O)C(=O)N([H])[H])N([H])C(=O)C(CC1=CC2=CC=CC=C2C=C1)N([H])[H]
188697,188755,DB01210,DB06791,51,validation,CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O,[H]N([H])CCCCC1N([H])C(=O)C(CC2=CN([H])C3=CC=CC=C23)N([H])C(=O)C(CC2=CC=C(O)C=C2)N([H])C(=O)C(CSSCC(N([H])C(=O)C(N([H])C1=O)C(C)C)C(=O)N([H])C(C(C)O)C(=O)N([H])[H])N([H])C(=O)C(CC1=CC2=CC=CC=C2C=C1)N([H])[H]
188698,188756,DB04861,DB06791,51,validation,OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2,[H]N([H])CCCCC1N([H])C(=O)C(CC2=CN([H])C3=CC=CC=C23)N([H])C(=O)C(CC2=CC=C(O)C=C2)N([H])C(=O)C(CSSCC(N([H])C(=O)C(N([H])C1=O)C(C)C)C(=O)N([H])C(C(C)O)C(=O)N([H])[H])N([H])C(=O)C(CC1=CC2=CC=CC=C2C=C1)N([H])[H]
188703,188761,DB01359,DB06791,51,validation,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1,[H]N([H])CCCCC1N([H])C(=O)C(CC2=CN([H])C3=CC=CC=C23)N([H])C(=O)C(CC2=CC=C(O)C=C2)N([H])C(=O)C(CSSCC(N([H])C(=O)C(N([H])C1=O)C(C)C)C(=O)N([H])C(C(C)O)C(=O)N([H])[H])N([H])C(=O)C(CC1=CC2=CC=CC=C2C=C1)N([H])[H]
188711,188769,DB00708,DB06791,51,validation,CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1,[H]N([H])CCCCC1N([H])C(=O)C(CC2=CN([H])C3=CC=CC=C23)N([H])C(=O)C(CC2=CC=C(O)C=C2)N([H])C(=O)C(CSSCC(N([H])C(=O)C(N([H])C1=O)C(C)C)C(=O)N([H])C(C(C)O)C(=O)N([H])[H])N([H])C(=O)C(CC1=CC2=CC=CC=C2C=C1)N([H])[H]
188714,188772,DB00633,DB06791,51,validation,C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1,[H]N([H])CCCCC1N([H])C(=O)C(CC2=CN([H])C3=CC=CC=C23)N([H])C(=O)C(CC2=CC=C(O)C=C2)N([H])C(=O)C(CSSCC(N([H])C(=O)C(N([H])C1=O)C(C)C)C(=O)N([H])C(C(C)O)C(=O)N([H])[H])N([H])C(=O)C(CC1=CC2=CC=CC=C2C=C1)N([H])[H]
188718,188776,DB00843,DB06791,51,validation,COC1=C(OC)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1,[H]N([H])CCCCC1N([H])C(=O)C(CC2=CN([H])C3=CC=CC=C23)N([H])C(=O)C(CC2=CC=C(O)C=C2)N([H])C(=O)C(CSSCC(N([H])C(=O)C(N([H])C1=O)C(C)C)C(=O)N([H])C(C(C)O)C(=O)N([H])[H])N([H])C(=O)C(CC1=CC2=CC=CC=C2C=C1)N([H])[H]
188732,188790,DB01092,DB06791,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,[H]N([H])CCCCC1N([H])C(=O)C(CC2=CN([H])C3=CC=CC=C23)N([H])C(=O)C(CC2=CC=C(O)C=C2)N([H])C(=O)C(CSSCC(N([H])C(=O)C(N([H])C1=O)C(C)C)C(=O)N([H])C(C(C)O)C(=O)N([H])[H])N([H])C(=O)C(CC1=CC2=CC=CC=C2C=C1)N([H])[H]
188739,188797,DB01016,DB06663,63,validation,COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1,NCCCC[C@@H]1NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(OCC3=CC=CC=C3)C=C2)NC1=O)OC(=O)NCCN)C1=CC=CC=C1
188747,188805,DB00912,DB06663,63,validation,CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O,NCCCC[C@@H]1NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(OCC3=CC=CC=C3)C=C2)NC1=O)OC(=O)NCCN)C1=CC=CC=C1
188758,188816,DB00187,DB06663,51,validation,COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,NCCCC[C@@H]1NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(OCC3=CC=CC=C3)C=C2)NC1=O)OC(=O)NCCN)C1=CC=CC=C1
188762,188820,DB00195,DB06663,51,validation,CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,NCCCC[C@@H]1NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(OCC3=CC=CC=C3)C=C2)NC1=O)OC(=O)NCCN)C1=CC=CC=C1
188764,188822,DB00834,DB06663,75,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],NCCCC[C@@H]1NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(OCC3=CC=CC=C3)C=C2)NC1=O)OC(=O)NCCN)C1=CC=CC=C1
188776,188834,DB00390,DB06663,51,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,NCCCC[C@@H]1NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(OCC3=CC=CC=C3)C=C2)NC1=O)OC(=O)NCCN)C1=CC=CC=C1
188790,188848,DB00547,DB00989,25,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C
188792,188850,DB09095,DB00989,25,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C
188796,188854,DB01013,DB00989,25,validation,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C
188800,188858,DB08905,DB00989,25,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C
188806,188864,DB01047,DB00989,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C
188808,188866,DB00240,DB00989,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C
188810,188868,DB01260,DB00989,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C
188822,188880,DB00838,DB00989,25,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C
188823,188881,DB01234,DB00989,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C
188825,188883,DB02187,DB00989,25,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C
188828,188886,DB01222,DB00989,25,validation,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C
188829,188887,DB08971,DB00989,25,validation,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C
188832,188890,DB01297,DB00989,51,validation,CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C
188844,188902,DB01295,DB00989,51,validation,COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C
188845,188903,DB08807,DB00989,51,validation,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C
188847,188905,DB04846,DB00989,51,validation,CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C
188853,188911,DB01359,DB00989,51,validation,CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C
188855,188913,DB01203,DB00989,51,validation,CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C
188883,188941,DB04743,DB08814,45,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(O)=O
188887,188945,DB01207,DB08814,45,validation,OC(=O)CCCCO\N=C(\C1=CN=CC=C1)C1=CC(=CC=C1)C(F)(F)F,CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(O)=O
188891,188949,DB02709,DB08814,45,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(O)=O
188895,188953,DB01236,DB08814,45,validation,FCOC(C(F)(F)F)C(F)(F)F,CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(O)=O
188896,188954,DB00261,DB08814,45,validation,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl,CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(O)=O
188902,188960,DB00208,DB08814,45,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(O)=O
188906,188964,DB00770,DB08814,45,validation,CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O,CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(O)=O
188913,188971,DB00374,DB00235,47,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1
188916,188974,DB00932,DB00235,47,validation,[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1
188918,188976,DB00163,DB00235,47,validation,CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C,CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1
188925,188983,DB00972,DB00775,45,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O
188926,188984,DB04743,DB00775,45,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O
188939,188997,DB00751,DB00775,45,validation,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21,CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O
188949,189007,DB00972,DB01207,47,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,OC(=O)CCCCO\N=C(\C1=CN=CC=C1)C1=CC(=CC=C1)C(F)(F)F
188956,189014,DB01088,DB01207,47,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,OC(=O)CCCCO\N=C(\C1=CN=CC=C1)C1=CC(=CC=C1)C(F)(F)F
188967,189025,DB00374,DB09283,47,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,CCN(CC)C1=CC(C)=NC2=NC=NN12
188970,189028,DB02709,DB09283,47,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,CCN(CC)C1=CC(C)=NC2=NC=NN12
188974,189032,DB01236,DB09283,47,validation,FCOC(C(F)(F)F)C(F)(F)F,CCN(CC)C1=CC(C)=NC2=NC=NN12
188986,189044,DB01296,DB05266,47,validation,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(C)C(=O)C1=C2C=CC=CN2N=C1C(C)C
188989,189047,DB00374,DB05266,47,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,CC(C)C(=O)C1=C2C=CC=CN2N=C1C(C)C
188990,189048,DB01207,DB05266,47,validation,OC(=O)CCCCO\N=C(\C1=CN=CC=C1)C1=CC(=CC=C1)C(F)(F)F,CC(C)C(=O)C1=C2C=CC=CN2N=C1C(C)C
189008,189066,DB05266,DB08887,47,validation,CC(C)C(=O)C1=C2C=CC=CN2N=C1C(C)C,CCOC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
189024,189082,DB09211,DB08887,47,validation,CCCC[C@H](C)C[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC\C=C\C(O)=O,CCOC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
189046,189104,DB00946,DB03619,25,validation,CCC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2,[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C
189047,189105,DB00261,DB03619,25,validation,ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl,[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C
189059,189117,DB06695,DB03619,25,validation,CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1,[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C
189063,189121,DB00770,DB03619,25,validation,CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O,[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C
189064,189122,DB06154,DB03619,25,validation,[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O,[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C
189072,189130,DB00686,DB06441,25,validation,O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O)[C@H](OS(O)(=O)=O)[C@H]2OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]1OS(O)(=O)=O,CSCCNC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(SCCC(F)(F)F)=N1
189075,189133,DB00972,DB06441,45,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,CSCCNC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(SCCC(F)(F)F)=N1
189078,189136,DB05266,DB06441,45,validation,CC(C)C(=O)C1=C2C=CC=CN2N=C1C(C)C,CSCCNC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(SCCC(F)(F)F)=N1
189079,189137,DB00374,DB06441,47,validation,[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1,CSCCNC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(SCCC(F)(F)F)=N1
189081,189139,DB01254,DB06441,45,validation,CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,CSCCNC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(SCCC(F)(F)F)=N1
189085,189143,DB08954,DB06441,45,validation,CC(C(O)C1=CC=C(O)C=C1)N1CCC(CC2=CC=CC=C2)CC1,CSCCNC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(SCCC(F)(F)F)=N1
189094,189152,DB00751,DB06441,45,validation,NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21,CSCCNC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(SCCC(F)(F)F)=N1
189095,189153,DB00208,DB06441,45,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,CSCCNC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(SCCC(F)(F)F)=N1
189097,189155,DB00770,DB06441,45,validation,CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O,CSCCNC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(SCCC(F)(F)F)=N1
189104,189162,DB00254,DB05528,19,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,[H]C1(CC([H])(OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(CC2([H])OP(O)(=S)OCC2([H])OC([H])(N3C=NC4=C3NC(=N)N=C4O)C([H])(OCCOC)C2([H])OP(O)(=S)OCC2([H])OC([H])(N3C=C(C)C(=N)N=C3O)C([H])(OCCOC)C2([H])OP(O)(=S)OCC2([H])OC([H])(N3C=NC4=C(N)N=CN=C34)C([H])(OCCOC)C2([H])OP(O)(=S)OCC2([H])OC([H])(N3C=C(C)C(=N)N=C3O)C([H])(OCCOC)C2([H])OP(O)(=S)OCC2([H])OC([H])(N3C=C(C)C(=N)N=C3O)C([H])(OCCOC)C2([H])O)N2C=C(C)C(=N)N=C2O)N2C=C(C)C(O)=NC2=O)N2C=C(C)C(O)=NC2=O)N2C=C(C)C(=N)N=C2O)N2C=NC3=C2NC(=N)N=C3O)N2C=C(C)C(O)=NC2=O)N2C=C(C)C(=N)N=C2O)N2C=C(C)C(O)=NC2=O)C([H])(COP(O)(=S)OC2([H])CC([H])(OC2([H])COP(O)(=S)OC2([H])C([H])(COP(O)(=S)OC3([H])C([H])(COP(O)(=S)OC4([H])C([H])(COP(O)(=S)OC5([H])C([H])(COP(O)(=S)OC6([H])C([H])(CO)OC([H])(N7C=NC8=C7NC(=N)N=C8O)C6([H])OCCOC)OC([H])(N6C=C(C)C(=N)N=C6O)C5([H])OCCOC)OC([H])(N5C=C(C)C(=N)N=C5O)C4([H])OCCOC)OC([H])(N4C=C(C)C(O)=NC4=O)C3([H])OCCOC)OC([H])(N3C=C(C)C(=N)N=C3O)C2([H])OCCOC)N2C=NC3=C(N)N=CN=C23)O1)N1C=NC2=C1NC(=N)N=C2O
189114,189172,DB00972,DB08994,45,validation,CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O,OCCN(CCO)C1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1
189117,189175,DB05266,DB08994,45,validation,CC(C)C(=O)C1=C2C=CC=CN2N=C1C(C)C,OCCN(CCO)C1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1
189118,189176,DB06209,DB08994,45,validation,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1,OCCN(CCO)C1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1
189128,189186,DB08814,DB08994,45,validation,CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(O)=O,OCCN(CCO)C1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1
189133,189191,DB00806,DB08994,45,validation,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C,OCCN(CCO)C1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1
189134,189192,DB01014,DB08994,25,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,OCCN(CCO)C1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1
189135,189193,DB00235,DB08994,45,validation,CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1,OCCN(CCO)C1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1
189142,189200,DB01088,DB08994,45,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,OCCN(CCO)C1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1
189153,189211,DB09030,DB11079,25,validation,[H]\C(=C(\[H])[C@]1([H])[C@]2([H])[C@@]([H])(C)OC(=O)[C@]2([H])C[C@]2([H])C[C@@]([H])(CC[C@@]12[H])N=C(O)OCC)C1=NC=C(C=C1)C1=CC(F)=CC=C1,OCCN(CCO)CCO.OC(=O)C1=CC=CC=C1O
189154,189212,DB04743,DB11079,25,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,OCCN(CCO)CCO.OC(=O)C1=CC=CC=C1O
189156,189214,DB06209,DB11079,25,validation,CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1,OCCN(CCO)CCO.OC(=O)C1=CC=CC=C1O
189161,189219,DB00975,DB11079,25,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,OCCN(CCO)CCO.OC(=O)C1=CC=CC=C1O
189166,189224,DB08887,DB11079,25,validation,CCOC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC,OCCN(CCO)CCO.OC(=O)C1=CC=CC=C1O
189174,189232,DB01014,DB11079,45,validation,OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,OCCN(CCO)CCO.OC(=O)C1=CC=CC=C1O
189180,189238,DB00936,DB11079,45,validation,OC(=O)C1=CC=CC=C1O,OCCN(CCO)CCO.OC(=O)C1=CC=CC=C1O
189181,189239,DB00244,DB11079,45,validation,NC1=CC(C(O)=O)=C(O)C=C1,OCCN(CCO)CCO.OC(=O)C1=CC=CC=C1O
189187,189245,DB01240,DB11079,25,validation,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O,OCCN(CCO)CCO.OC(=O)C1=CC=CC=C1O
189188,189246,DB06767,DB11079,9,validation,[NH4+].[Cl-],OCCN(CCO)CCO.OC(=O)C1=CC=CC=C1O
189198,189256,DB00775,DB00233,25,validation,CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O,NC1=CC(O)=C(C=C1)C(O)=O
189211,189269,DB00235,DB00233,25,validation,CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1,NC1=CC(O)=C(C=C1)C(O)=O
189213,189271,DB00208,DB00233,25,validation,ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,NC1=CC(O)=C(C=C1)C(O)=O
189222,189280,DB09283,DB09543,25,validation,CCN(CC)C1=CC(C)=NC2=NC=NN12,COC(=O)C1=CC=CC=C1O
189233,189291,DB00775,DB09543,25,validation,CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O,COC(=O)C1=CC=CC=C1O
189234,189292,DB00975,DB09543,25,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,COC(=O)C1=CC=CC=C1O
189235,189293,DB02709,DB09543,25,validation,OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1,COC(=O)C1=CC=CC=C1O
189244,189302,DB00806,DB09543,25,validation,CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C,COC(=O)C1=CC=CC=C1O
189248,189306,DB08816,DB09543,25,validation,CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1,COC(=O)C1=CC=CC=C1O
189251,189309,DB00936,DB09543,45,validation,OC(=O)C1=CC=CC=C1O,COC(=O)C1=CC=CC=C1O
189255,189313,DB00343,DB09543,45,validation,COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,COC(=O)C1=CC=CC=C1O
189260,189318,DB00233,DB09214,25,validation,NC1=CC(O)=C(C=C1)C(O)=O,[H][C@@](C)(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1
189261,189319,DB09543,DB09214,25,validation,COC(=O)C1=CC=CC=C1O,[H][C@@](C)(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1
189269,189327,DB09543,DB01032,12,validation,COC(=O)C1=CC=CC=C1O,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O
189273,189331,DB11079,DB01032,12,validation,OCCN(CCO)CCO.OC(=O)C1=CC=CC=C1O,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O
189276,189334,DB01032,DB01004,9,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,NC1=NC2=C(N=CN2COC(CO)CO)C(=O)N1
189280,189338,DB09070,DB01217,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H],CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N
189282,189340,DB00255,DB01217,12,validation,CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1,CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N
189283,189341,DB00320,DB01217,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N
189287,189345,DB01357,DB01217,12,validation,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3,CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N
189299,189357,DB01248,DB01217,25,validation,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N
189303,189361,DB00247,DB01217,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N
189307,189365,DB01092,DB01217,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N
189311,189369,DB01628,DB04575,81,validation,CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC1CCCC1)C=C3
189312,189370,DB00482,DB04575,81,validation,CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC1CCCC1)C=C3
189320,189378,DB00227,DB00080,25,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)C2=C(N)C=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[C@H](C)CC(O)=O
189321,189379,DB00641,DB00080,25,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC,CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)C2=C(N)C=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[C@H](C)CC(O)=O
189322,189380,DB01095,DB00080,25,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)C2=C(N)C=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[C@H](C)CC(O)=O
189329,189387,DB00641,DB06792,8,validation,[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC,[La+3].[La+3].[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O
189330,189388,DB01095,DB06792,8,validation,CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,[La+3].[La+3].[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O
189332,189390,DB04743,DB01377,25,validation,CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,O=[Mg]
189334,189392,DB09216,DB01377,25,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,O=[Mg]
189339,189397,DB00622,DB01377,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1,O=[Mg]
189340,189398,DB09238,DB01377,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,O=[Mg]
189342,189400,DB00381,DB01377,25,validation,CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC,O=[Mg]
189343,189401,DB00653,DB01377,25,validation,[Mg++].[O-]S([O-])(=O)=O,O=[Mg]
189346,189404,DB06694,DB01377,25,validation,CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C,O=[Mg]
189348,189406,DB09227,DB01377,25,validation,COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1,O=[Mg]
189350,189408,DB01244,DB01377,25,validation,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1,O=[Mg]
189351,189409,DB01115,DB01377,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC,O=[Mg]
189359,189417,DB00401,DB01377,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C,O=[Mg]
189365,189423,DB04920,DB01377,25,validation,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC,O=[Mg]
189370,189428,DB09216,DB09104,25,validation,CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O,[OH-].[OH-].[Mg++]
189373,189431,DB00230,DB09104,25,validation,CC(C)C[C@H](CN)CC(O)=O,[OH-].[OH-].[Mg++]
189374,189432,DB00270,DB09104,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,[OH-].[OH-].[Mg++]
189386,189444,DB01244,DB09104,25,validation,CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1,[OH-].[OH-].[Mg++]
189388,189446,DB01054,DB09104,25,validation,CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC,[OH-].[OH-].[Mg++]
189391,189449,DB09231,DB09104,25,validation,COC(=O)C1=C(C)NC(C)=C([C@@H]1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)O[C@@H]1CCCN(CC2=CC=CC=C2)C1,[OH-].[OH-].[Mg++]
189396,189454,DB00528,DB09104,25,validation,COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1,[OH-].[OH-].[Mg++]
189405,189463,DB01017,DB00982,25,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C(O)=O
189407,189465,DB00618,DB00982,25,validation,[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O,C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C(O)=O
189409,189467,DB00162,DB00982,25,validation,C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C,C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C(O)=O
189414,189472,DB00162,DB00459,25,validation,C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C,COC1=C(C)C(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C(O)=O)C(C)=C1
189422,189480,DB09093,DB09320,12,validation,[H][C@]12C[C@@]3([H])[C@]([H])(N(C)C)C(O)=C(C(O)=N)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C(O)C=CC(Cl)=C1[C@@]2(C)O,CCN(CC)CCOC(=O)C1=CC=C(N)C=C1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O
189433,189491,DB00254,DB09323,12,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,[H][N+]([H])(CC[N+]([H])([H])CC1=CC=CC=C1)CC1=CC=CC=C1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C([O-])=O
189440,189498,DB01017,DB00319,12,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)C1=CC=CC=C1)C(O)=O
189442,189500,DB00618,DB00319,12,validation,[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)C1=CC=CC=C1)C(O)=O
189470,189528,DB09093,DB01603,12,validation,[H][C@]12C[C@@]3([H])[C@]([H])(N(C)C)C(O)=C(C(O)=N)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C(O)C=CC(Cl)=C1[C@@]2(C)O,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OC)C=CC=C1OC)C(O)=O
189471,189529,DB00618,DB01603,12,validation,[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OC)C=CC=C1OC)C(O)=O
189475,189533,DB09093,DB01602,12,validation,[H][C@]12C[C@@]3([H])[C@]([H])(N(C)C)C(O)=C(C(O)=N)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C(O)C=CC(Cl)=C1[C@@]2(C)O,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(=O)OC(C)OC(=O)OCC
189477,189535,DB01032,DB01602,9,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(=O)OC(C)OC(=O)OCC
189480,189538,DB09093,DB01607,12,validation,[H][C@]12C[C@@]3([H])[C@]([H])(N(C)C)C(O)=C(C(O)=N)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C(O)C=CC(Cl)=C1[C@@]2(C)O,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](C(O)=O)C1=CSC=C1)C(O)=O
189482,189540,DB01032,DB01607,9,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](C(O)=O)C1=CSC=C1)C(O)=O
189485,189543,DB09093,DB01606,12,validation,[H][C@]12C[C@@]3([H])[C@]([H])(N(C)C)C(O)=C(C(O)=N)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C(O)C=CC(Cl)=C1[C@@]2(C)O,[H][C@@]12CC(=O)N1[C@@H](C(O)=O)[C@](C)(CN1C=CN=N1)S2(=O)=O
189487,189545,DB01032,DB01606,9,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,[H][C@@]12CC(=O)N1[C@@H](C(O)=O)[C@](C)(CN1C=CN=N1)S2(=O)=O
189488,189546,DB00254,DB01605,12,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,[H]C(=N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S[C@]12[H])N1CCCCCC1
189494,189552,DB01017,DB01604,12,validation,[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(=O)OCOC(=O)C(C)(C)C
189502,189560,DB01032,DB00578,9,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(O)=O)C1=CC=CC=C1)C(O)=O
189507,189565,DB13783,DB00607,14,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=CC=CC=C12)C(O)=O
189508,189566,DB01032,DB00607,9,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=CC=CC=C12)C(O)=O
189513,189571,DB00437,DB00415,24,validation,O=C1N=CN=C2NNC=C12,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
189524,189582,DB00254,DB00301,12,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(F)C=CC=C1Cl)C(O)=O
189528,189586,DB00618,DB00301,12,validation,[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(F)C=CC=C1Cl)C(O)=O
189530,189588,DB00254,DB00948,12,validation,[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)C1=CC=CC=C1)C(O)=O
189542,189600,DB09093,DB00713,12,validation,[H][C@]12C[C@@]3([H])[C@]([H])(N(C)C)C(O)=C(C(O)=N)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C(O)C=CC(Cl)=C1[C@@]2(C)O,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=CC=CC=C1)C(O)=O
189550,189608,DB01032,DB01000,9,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1(N)CCCCC1)C(O)=O
189559,189617,DB00531,DB01033,17,validation,ClCCN(CCCl)P1(=O)NCCCO1,S=C1N=CNC2=C1NC=N2
189562,189620,DB00390,DB01033,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,S=C1N=CNC2=C1NC=N2
189566,189624,DB06772,DB01033,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,S=C1N=CNC2=C1NC=N2
189582,189640,DB01340,DB00993,69,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O,CN1C=NC(=C1SC1=NC=NC2=C1NC=N2)[N+]([O-])=O
189591,189649,DB00178,DB00993,69,validation,[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC,CN1C=NC(=C1SC1=NC=NC2=C1NC=N2)[N+]([O-])=O
189592,189650,DB00542,DB00993,69,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O,CN1C=NC(=C1SC1=NC=NC2=C1NC=N2)[N+]([O-])=O
189599,189657,DB00811,DB00993,10,validation,NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CN1C=NC(=C1SC1=NC=NC2=C1NC=N2)[N+]([O-])=O
189612,189670,DB01229,DB00352,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,NC1=NC(=S)C2=C(N1)N=CN2
189626,189684,DB00223,DB00545,25,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CN(C)C(=O)OC1=C[N+](C)=CC=C1
189630,189688,DB01384,DB00545,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C,CN(C)C(=O)OC1=C[N+](C)=CC=C1
189641,189699,DB04574,DB00545,25,validation,C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O,CN(C)C(=O)OC1=C[N+](C)=CC=C1
189644,189702,DB00687,DB00545,25,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CN(C)C(=O)OC1=C[N+](C)=CC=C1
189647,189705,DB01260,DB00545,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,CN(C)C(=O)OC1=C[N+](C)=CC=C1
189651,189709,DB00596,DB00545,25,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CN(C)C(=O)OC1=C[N+](C)=CC=C1
189656,189714,DB00288,DB00545,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O,CN(C)C(=O)OC1=C[N+](C)=CC=C1
189670,189728,DB00975,DB01122,12,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC1=CC=CC=C1Cl
189675,189733,DB00223,DB01122,25,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC1=CC=CC=C1Cl
189702,189760,DB01380,DB01122,25,validation,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC1=CC=CC=C1Cl
189717,189775,DB00180,DB01122,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC1=CC=CC=C1Cl
189719,189777,DB00896,DB01010,25,validation,[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC[N+](C)(C)C1=CC(O)=CC=C1
189723,189781,DB00223,DB01010,25,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CC[N+](C)(C)C1=CC(O)=CC=C1
189727,189785,DB01384,DB01010,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C,CC[N+](C)(C)C1=CC(O)=CC=C1
189730,189788,DB01013,DB01010,25,validation,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC[N+](C)(C)C1=CC(O)=CC=C1
189732,189790,DB00324,DB01010,25,validation,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,CC[N+](C)(C)C1=CC(O)=CC=C1
189733,189791,DB08906,DB01010,25,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CC[N+](C)(C)C1=CC(O)=CC=C1
189735,189793,DB00663,DB01010,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CC[N+](C)(C)C1=CC(O)=CC=C1
189737,189795,DB13158,DB01010,25,validation,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl,CC[N+](C)(C)C1=CC(O)=CC=C1
189739,189797,DB00873,DB01010,25,validation,[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC[N+](C)(C)C1=CC(O)=CC=C1
189741,189799,DB00687,DB01010,25,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CC[N+](C)(C)C1=CC(O)=CC=C1
189744,189802,DB01260,DB01010,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,CC[N+](C)(C)C1=CC(O)=CC=C1
189753,189811,DB00288,DB01010,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O,CC[N+](C)(C)C1=CC(O)=CC=C1
189754,189812,DB00764,DB01010,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC[N+](C)(C)C1=CC(O)=CC=C1
189771,189829,DB00223,DB01057,25,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CCOP(=O)(OCC)SCC[N+](C)(C)C
189774,189832,DB09095,DB01057,25,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CCOP(=O)(OCC)SCC[N+](C)(C)C
189777,189835,DB00591,DB01057,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,CCOP(=O)(OCC)SCC[N+](C)(C)C
189785,189843,DB13158,DB01057,25,validation,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl,CCOP(=O)(OCC)SCC[N+](C)(C)C
189786,189844,DB04574,DB01057,25,validation,C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O,CCOP(=O)(OCC)SCC[N+](C)(C)C
189787,189845,DB00873,DB01057,25,validation,[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCOP(=O)(OCC)SCC[N+](C)(C)C
189794,189852,DB00655,DB01057,25,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,CCOP(=O)(OCC)SCC[N+](C)(C)C
189801,189859,DB00288,DB01057,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O,CCOP(=O)(OCC)SCC[N+](C)(C)C
189807,189865,DB02187,DB01057,25,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3,CCOP(=O)(OCC)SCC[N+](C)(C)C
189809,189867,DB01130,DB01057,25,validation,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCOP(=O)(OCC)SCC[N+](C)(C)C
189813,189871,DB00180,DB01057,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,CCOP(=O)(OCC)SCC[N+](C)(C)C
189819,189877,DB00223,DB01400,25,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C
189833,189891,DB13158,DB01400,25,validation,[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl,CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C
189836,189894,DB01047,DB01400,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O,CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C
189839,189897,DB00394,DB01400,25,validation,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C
189840,189898,DB01260,DB01400,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C
189843,189901,DB00846,DB01400,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)CC[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C
189845,189903,DB00253,DB01400,25,validation,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C,CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C
189849,189907,DB00288,DB01400,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O,CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C
189854,189912,DB00741,DB01400,25,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C
189859,189917,DB08971,DB01400,25,validation,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO,CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C
189860,189918,DB08970,DB01400,25,validation,[H][C@@]12CC(=C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@]([H])(O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C
189863,189921,DB00896,DB00944,25,validation,[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C
189865,189923,DB06781,DB00944,25,validation,[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C
189869,189927,DB09091,DB00944,25,validation,[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C
189876,189934,DB00324,DB00944,25,validation,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C
189886,189944,DB00240,DB00944,25,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C,CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C
189892,189950,DB00596,DB00944,25,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C
189896,189954,DB01708,DB00944,25,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@]([H])(O)CC[C@]12C,CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C
189906,189964,DB01222,DB00944,25,validation,[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C
189908,189966,DB08970,DB00944,25,validation,[H][C@@]12CC(=C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@]([H])(O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C
189910,189968,DB00975,DB00981,12,validation,OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1,[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C
189912,189970,DB06786,DB00981,25,validation,[H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C
189915,189973,DB00223,DB00981,25,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C
189917,189975,DB09091,DB00981,25,validation,[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C
189918,189976,DB09095,DB00981,25,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C
189920,189978,DB00443,DB00981,25,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C
189923,189981,DB00588,DB00981,25,validation,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C
189924,189982,DB00324,DB00981,25,validation,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C
189926,189984,DB08905,DB00981,25,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C,[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C
189945,190003,DB00288,DB00981,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O,[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C
189948,190006,DB00838,DB00981,25,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C
189957,190015,DB00180,DB00981,25,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C
189960,190018,DB00364,DB00196,0,validation,O[Al](O)OS(=O)(=O)OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1
189962,190020,DB08881,DB00196,31,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1
189963,190021,DB00900,DB00196,0,validation,OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1NC=NC2=O,OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1
189968,190026,DB06786,DB09269,12,validation,[H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,OC(=O)CC1=CC=CC=C1
189978,190036,DB01013,DB09269,12,validation,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,OC(=O)CC1=CC=CC=C1
189986,190044,DB04574,DB09269,12,validation,C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O,OC(=O)CC1=CC=CC=C1
189987,190045,DB00873,DB09269,12,validation,[H][C@@]12CC[C@](O)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,OC(=O)CC1=CC=CC=C1
189989,190047,DB00687,DB09269,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,OC(=O)CC1=CC=CC=C1
189990,190048,DB00240,DB09269,12,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C,OC(=O)CC1=CC=CC=C1
189993,190051,DB01410,DB09269,12,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C,OC(=O)CC1=CC=CC=C1
189997,190055,DB00253,DB09269,12,validation,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C,OC(=O)CC1=CC=CC=C1
190001,190059,DB00288,DB09269,12,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O,OC(=O)CC1=CC=CC=C1
190004,190062,DB00838,DB09269,12,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,OC(=O)CC1=CC=CC=C1
190008,190066,DB11921,DB09269,12,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O,OC(=O)CC1=CC=CC=C1
190016,190074,DB00313,DB09269,12,validation,CCCC(CCC)C(O)=O,OC(=O)CC1=CC=CC=C1
190029,190087,DB00959,DB08909,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,O=C(CCCC1=CC=CC=C1)OCC(COC(=O)CCCC1=CC=CC=C1)OC(=O)CCCC1=CC=CC=C1
190032,190090,DB09091,DB08909,12,validation,[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,O=C(CCCC1=CC=CC=C1)OCC(COC(=O)CCCC1=CC=CC=C1)OC(=O)CCCC1=CC=CC=C1
190034,190092,DB01384,DB08909,12,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C,O=C(CCCC1=CC=CC=C1)OCC(COC(=O)CCCC1=CC=CC=C1)OC(=O)CCCC1=CC=CC=C1
190041,190099,DB08905,DB08909,12,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C,O=C(CCCC1=CC=CC=C1)OCC(COC(=O)CCCC1=CC=CC=C1)OC(=O)CCCC1=CC=CC=C1
190043,190101,DB00860,DB08909,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,O=C(CCCC1=CC=CC=C1)OCC(COC(=O)CCCC1=CC=CC=C1)OC(=O)CCCC1=CC=CC=C1
190045,190103,DB04574,DB08909,12,validation,C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O,O=C(CCCC1=CC=CC=C1)OCC(COC(=O)CCCC1=CC=CC=C1)OC(=O)CCCC1=CC=CC=C1
190048,190106,DB00687,DB08909,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,O=C(CCCC1=CC=CC=C1)OCC(COC(=O)CCCC1=CC=CC=C1)OC(=O)CCCC1=CC=CC=C1
190060,190118,DB00288,DB08909,12,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O,O=C(CCCC1=CC=CC=C1)OCC(COC(=O)CCCC1=CC=CC=C1)OC(=O)CCCC1=CC=CC=C1
190064,190122,DB01234,DB08909,12,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,O=C(CCCC1=CC=CC=C1)OCC(COC(=O)CCCC1=CC=CC=C1)OC(=O)CCCC1=CC=CC=C1
190070,190128,DB08971,DB08909,12,validation,[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO,O=C(CCCC1=CC=CC=C1)OCC(COC(=O)CCCC1=CC=CC=C1)OC(=O)CCCC1=CC=CC=C1
190074,190132,DB00320,DB08909,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,O=C(CCCC1=CC=CC=C1)OCC(COC(=O)CCCC1=CC=CC=C1)OC(=O)CCCC1=CC=CC=C1
190075,190133,DB00313,DB08909,12,validation,CCCC(CCC)C(O)=O,O=C(CCCC1=CC=CC=C1)OCC(COC(=O)CCCC1=CC=CC=C1)OC(=O)CCCC1=CC=CC=C1
190077,190135,DB00353,DB08909,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,O=C(CCCC1=CC=CC=C1)OCC(COC(=O)CCCC1=CC=CC=C1)OC(=O)CCCC1=CC=CC=C1
190080,190138,DB01253,DB08909,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,O=C(CCCC1=CC=CC=C1)OCC(COC(=O)CCCC1=CC=CC=C1)OC(=O)CCCC1=CC=CC=C1
190084,190142,DB00699,DB08909,25,validation,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC,O=C(CCCC1=CC=CC=C1)OCC(COC(=O)CCCC1=CC=CC=C1)OC(=O)CCCC1=CC=CC=C1
190086,190144,DB00896,DB06819,12,validation,[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,OC(=O)CCCC1=CC=CC=C1
190092,190150,DB09091,DB06819,12,validation,[H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,OC(=O)CCCC1=CC=CC=C1
190093,190151,DB09095,DB06819,12,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,OC(=O)CCCC1=CC=CC=C1
190102,190160,DB00663,DB06819,12,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,OC(=O)CCCC1=CC=CC=C1
190107,190165,DB01047,DB06819,12,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O,OC(=O)CCCC1=CC=CC=C1
190109,190167,DB00240,DB06819,12,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C,OC(=O)CCCC1=CC=CC=C1
190120,190178,DB00288,DB06819,12,validation,[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O,OC(=O)CCCC1=CC=CC=C1
190122,190180,DB00635,DB06819,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,OC(=O)CCCC1=CC=CC=C1
190123,190181,DB00838,DB06819,12,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,OC(=O)CCCC1=CC=CC=C1
190124,190182,DB01234,DB06819,12,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,OC(=O)CCCC1=CC=CC=C1
190126,190184,DB02187,DB06819,12,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3,OC(=O)CCCC1=CC=CC=C1
190136,190194,DB00390,DB06819,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,OC(=O)CCCC1=CC=CC=C1
190154,190212,DB00443,DB09067,12,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
190160,190218,DB08905,DB09067,12,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C,CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
190161,190219,DB00663,DB09067,12,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
190162,190220,DB00860,DB09067,12,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
190164,190222,DB04574,DB09067,12,validation,C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O,CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
190175,190233,DB00253,DB09067,12,validation,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C,CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
190178,190236,DB01708,DB09067,12,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@]([H])(O)CC[C@]12C,CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
190182,190240,DB00838,DB09067,12,validation,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
190187,190245,DB01130,DB09067,12,validation,[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
190192,190250,DB00896,DB08804,57,validation,[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
190196,190254,DB00223,DB08804,57,validation,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
190205,190263,DB00324,DB08804,57,validation,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
190211,190269,DB04574,DB08804,57,validation,C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
190215,190273,DB00240,DB08804,57,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
190216,190274,DB00394,DB08804,57,validation,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
190219,190277,DB00655,DB08804,57,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
190225,190283,DB01708,DB08804,57,validation,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@]([H])(O)CC[C@]12C,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
190227,190285,DB00764,DB08804,57,validation,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
190228,190286,DB00635,DB08804,57,validation,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
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190824,190882,DB01092,DB00322,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O
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190830,190888,DB00864,DB01101,25,validation,CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
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190852,190910,DB01611,DB11121,8,validation,CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CC1=CC(O)=CC(C)=C1Cl
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190883,190941,DB00608,DB11254,8,validation,CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,CCCCCCC1=C(O)C=C(O)C=C1
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190910,190968,DB01128,DB09277,12,validation,CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F,[Cl-].C[N+](C)([11CH3])CCO
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190919,190977,DB01229,DB00162,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C
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190941,190999,DB01209,DB09125,25,validation,[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N,[K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
190953,191011,DB01192,DB09125,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,[K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
190957,191015,DB00454,DB09125,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,[K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
190965,191023,DB00956,DB09125,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,[K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
190967,191025,DB00333,DB01345,25,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,[K]
190969,191027,DB06204,DB01345,25,validation,CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,[K]
190972,191030,DB01209,DB01345,25,validation,[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N,[K]
190978,191036,DB00327,DB01345,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,[K]
190982,191040,DB00652,DB01345,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,[K]
190983,191041,DB01227,DB01345,25,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,[K]
190988,191046,DB00454,DB01345,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,[K]
190993,191051,DB00854,DB01345,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,[K]
190998,191056,DB00333,DB09015,25,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@@](O)(CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C
191001,191059,DB00611,DB09015,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,[H][C@@]12CC[C@@](O)(CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C
191005,191063,DB00295,DB09015,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,[H][C@@]12CC[C@@](O)(CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C
191007,191065,DB01551,DB09015,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,[H][C@@]12CC[C@@](O)(CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C
191008,191066,DB00318,DB09015,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,[H][C@@]12CC[C@@](O)(CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C
191009,191067,DB00327,DB09015,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,[H][C@@]12CC[C@@](O)(CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C
191014,191072,DB01227,DB09015,25,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@@](O)(CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C
191017,191075,DB01433,DB09015,25,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,[H][C@@]12CC[C@@](O)(CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C
191021,191079,DB00647,DB09015,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,[H][C@@]12CC[C@@](O)(CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C
191025,191083,DB13783,DB09015,12,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,[H][C@@]12CC[C@@](O)(CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C
191026,191084,DB00796,DB09015,30,validation,CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)C(=CC=C2)C(=O)OC(C)OC(=O)OC1CCCCC1,[H][C@@]12CC[C@@](O)(CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C
191030,191088,DB00921,DB11106,25,validation,CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4,CC(C)(N)CO.CN1C2=C(N=C(Br)N2)C(=O)N(C)C1=O
191033,191091,DB01466,DB11106,25,validation,[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,CC(C)(N)CO.CN1C2=C(N=C(Br)N2)C(=O)N(C)C1=O
191035,191093,DB01452,DB11106,25,validation,[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O,CC(C)(N)CO.CN1C2=C(N=C(Br)N2)C(=O)N(C)C1=O
191040,191098,DB00327,DB11106,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,CC(C)(N)CO.CN1C2=C(N=C(Br)N2)C(=O)N(C)C1=O
191048,191106,DB01433,DB11106,25,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,CC(C)(N)CO.CN1C2=C(N=C(Br)N2)C(=O)N(C)C1=O
191059,191117,DB00193,DB09338,25,validation,COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,COC(CNC(=O)C1=CC=CC=C1OCC(O)=O)C[Hg]O
191060,191118,DB00333,DB09338,25,validation,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,COC(CNC(=O)C1=CC=CC=C1OCC(O)=O)C[Hg]O
191067,191125,DB00295,DB09338,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,COC(CNC(=O)C1=CC=CC=C1OCC(O)=O)C[Hg]O
191071,191129,DB00327,DB09338,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,COC(CNC(=O)C1=CC=CC=C1OCC(O)=O)C[Hg]O
191074,191132,DB00899,DB09338,25,validation,CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,COC(CNC(=O)C1=CC=CC=C1OCC(O)=O)C[Hg]O
191075,191133,DB00652,DB09338,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,COC(CNC(=O)C1=CC=CC=C1OCC(O)=O)C[Hg]O
191076,191134,DB01227,DB09338,25,validation,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,COC(CNC(=O)C1=CC=CC=C1OCC(O)=O)C[Hg]O
191078,191136,DB00813,DB09338,25,validation,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,COC(CNC(=O)C1=CC=CC=C1OCC(O)=O)C[Hg]O
191086,191144,DB00854,DB09338,25,validation,[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,COC(CNC(=O)C1=CC=CC=C1OCC(O)=O)C[Hg]O
191087,191145,DB13783,DB09338,12,validation,COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,COC(CNC(=O)C1=CC=CC=C1OCC(O)=O)C[Hg]O
191100,191158,DB01551,DB06274,25,validation,[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O,C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)NCC(O)=O)CC[C@@]1(C)C1=CC(O)=CC=C1
191106,191164,DB00652,DB06274,25,validation,C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C,C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)NCC(O)=O)CC[C@@]1(C)C1=CC(O)=CC=C1
191110,191168,DB01433,DB06274,25,validation,CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)NCC(O)=O)CC[C@@]1(C)C1=CC(O)=CC=C1
191112,191170,DB00454,DB06274,25,validation,CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)NCC(O)=O)CC[C@@]1(C)C1=CC(O)=CC=C1
191120,191178,DB03615,DB01111,20,validation,[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O,CCC(C)CCCCC(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC(C(C)O)C(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC1CCNC(=O)C(NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS([O-])(=O)=O)NC1=O)C(C)O
191124,191182,DB01172,DB01111,20,validation,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,CCC(C)CCCCC(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC(C(C)O)C(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC1CCNC(=O)C(NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS([O-])(=O)=O)NC1=O)C(C)O
191128,191186,DB06810,DB01111,20,validation,CO[C@@H]([C@@H]1CC2=CC3=CC(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)=C(C)C(O)=C3C(O)=C2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)[C@@H](C)O,CCC(C)CCCCC(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC(C(C)O)C(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC1CCNC(=O)C(NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS([O-])(=O)=O)NC1=O)C(C)O
191129,191187,DB00798,DB01111,20,validation,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1,CCC(C)CCCCC(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC(C(C)O)C(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC1CCNC(=O)C(NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS([O-])(=O)=O)NC1=O)C(C)O
191130,191188,DB00428,DB01111,20,validation,CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,CCC(C)CCCCC(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC(C(C)O)C(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC1CCNC(=O)C(NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS([O-])(=O)=O)NC1=O)C(C)O
191132,191190,DB01578,DB01111,20,validation,[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(C=O)N=C(O)C1=C(I)C(N=C(C)O)=C(I)C(N(C)C(C)=O)=C1I,CCC(C)CCCCC(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC(C(C)O)C(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC1CCNC(=O)C(NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS([O-])(=O)=O)NC1=O)C(C)O
191138,191196,DB00919,DB01111,20,validation,[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2,CCC(C)CCCCC(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC(C(C)O)C(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC1CCNC(=O)C(NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS([O-])(=O)=O)NC1=O)C(C)O
191140,191198,DB00314,DB01111,72,validation,[H][C@@]1(CCN=C(N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)CNC1=O)=C/NC(N)=O.[H][C@@]1(CCN=C(N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC1=O)=C/NC(N)=O,CCC(C)CCCCC(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC(C(C)O)C(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC1CCNC(=O)C(NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS([O-])(=O)=O)NC1=O)C(C)O
191151,191209,DB01082,DB00626,20,validation,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O,CC[C@H](C)[C@H](N)C1=N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)[C@@H](C)CC
191155,191213,DB06663,DB13925,12,validation,NCCCC[C@@H]1NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(OCC3=CC=CC=C3)C=C2)NC1=O)OC(=O)NCCN)C1=CC=CC=C1,[Ga+3].C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CN2CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC2)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(O)=O
191158,191216,DB09099,DB13925,12,validation,CC(O)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CSSCC(NC(=O)C(CO)NC1=O)C(O)=O)NC(=O)CNC(=O)C(C)N)C(C)O,[Ga+3].C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CN2CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC2)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(O)=O
191176,191234,DB00834,DB02546,75,validation,[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H],ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1
191178,191236,DB00390,DB02546,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1
191179,191237,DB01229,DB02546,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1
191182,191240,DB06772,DB02546,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1
191184,191242,DB01078,DB02546,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1
191189,191247,DB00531,DB00104,17,validation,ClCCN(CCCl)P1(=O)NCCCO1,[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O
191197,191255,DB01396,DB00104,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O
191200,191258,DB01092,DB00104,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O
191203,191261,DB00390,DB06825,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,CC(C)C[C@H](NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
191208,191266,DB01078,DB06825,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,CC(C)C[C@H](NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
191210,191268,DB01092,DB06825,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,CC(C)C[C@H](NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
191225,191283,DB01229,DB08871,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,[H][C@@]12O[C@@]3([H])CCC4CC(=O)C[C@H]5[C@H](C[C@H]6O[C@H](C[C@@H](C)C6=C)CC[C@@H]6O[C@H](CC6=C)CC[C@@]67C[C@@H](O[C@H]1[C@@H](O6)[C@@]3([H])O4)[C@@H]2O7)O[C@H](C[C@H](O)CN)[C@@H]5OC
191231,191289,DB01092,DB08871,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,[H][C@@]12O[C@@]3([H])CCC4CC(=O)C[C@H]5[C@H](C[C@H]6O[C@H](C[C@@H](C)C6=C)CC[C@@H]6O[C@H](CC6=C)CC[C@@]67C[C@@H](O[C@H]1[C@@H](O6)[C@@]3([H])O4)[C@@H]2O7)O[C@H](C[C@H](O)CN)[C@@H]5OC
191251,191309,DB06237,DB01613,84,validation,COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1,[O-][N+](=O)OC[C@@H](O[N+]([O-])=O)[C@H](CO[N+]([O-])=O)O[N+]([O-])=O
191267,191325,DB00650,DB00293,12,validation,[H]C(=O)N1C(CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)NC(N)=N2,CN(CC1=CC2=C(NC(C)=NC2=O)C=C1)C1=CC=C(S1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
191274,191332,DB00611,DB06800,25,validation,[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1,C[N@+]1(CC2CC2)CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@]2(O)CCC4=O)=C35
191279,191337,DB00647,DB06800,25,validation,CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,C[N@+]1(CC2CC2)CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@]2(O)CCC4=O)=C35
191287,191345,DB00704,DB06800,25,validation,[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=O,C[N@+]1(CC2CC2)CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@]2(O)CCC4=O)=C35
191292,191350,DB00503,DB02703,9,validation,CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1,O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C
191297,191355,DB01200,DB01764,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,[H]\C1=C(\[H])/C(/C)=C([H])/[C@@]([H])(O)CC(=O)CC2=NC(=CO2)C(=O)N2CC[C@]([H])([C@]2([H])C(=O)O[C@]([H])(C(C)C)[C@]([H])(C)\C([H])=C([H])\C(O)=NC1)S(=O)(=O)CCN(CC)CC
191311,191369,DB00247,DB09120,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1
191319,191377,DB00589,DB00763,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC,CN1C=CNC1=S
191324,191382,DB00353,DB00259,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,NC1=CC=C(C=C1)S(N)(=O)=O
191327,191385,DB01253,DB00259,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,NC1=CC=C(C=C1)S(N)(=O)=O
191335,191393,DB00353,DB01369,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,[H][C@@]12CCCN1C(=O)[C@@H](CC)NC(=O)[C@@H](NC(=O)C1=NC=CC=C1O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@]1([H])CC(=O)[C@]([H])(CS[C@@H]3CN4CCC3CC4)CN1C(=O)[C@H](CC1=CC=C(C=C1)N(C)C)N(C)C2=O)C1=CC=CC=C1
191340,191398,DB00589,DB01369,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC,[H][C@@]12CCCN1C(=O)[C@@H](CC)NC(=O)[C@@H](NC(=O)C1=NC=CC=C1O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@]1([H])CC(=O)[C@]([H])(CS[C@@H]3CN4CCC3CC4)CN1C(=O)[C@H](CC1=CC=C(C=C1)N(C)C)N(C)C2=O)C1=CC=CC=C1
191346,191404,DB00248,DB08811,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,CCC1C2=CC(OC)=C(OC)C=C2C(=NN=C1C)C1=CC(OC)=C(OC)C=C1
191351,191409,DB01392,DB08811,12,validation,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,CCC1C2=CC(OC)=C(OC)C=C2C(=NN=C1C)C1=CC(OC)=C(OC)C=C1
191353,191411,DB00699,DB08811,25,validation,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC,CCC1C2=CC(OC)=C(OC)C=C2C(=NN=C1C)C1=CC(OC)=C(OC)C=C1
191356,191414,DB00696,DB01685,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1
191370,191428,DB01253,DB01093,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,CS(C)=O
191372,191430,DB00589,DB01093,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC,CS(C)=O
191379,191437,DB01200,DB02701,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,NC(=O)C1=CC=CN=C1
191386,191444,DB00696,DB01301,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O,[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCCC1)=C(O)[C@H]2N(C)C
191389,191447,DB01200,DB01301,25,validation,[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C,[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCCC1)=C(O)[C@H]2N(C)C
191393,191451,DB00699,DB01301,25,validation,[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC,[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCCC1)=C(O)[C@H]2N(C)C
191394,191452,DB00247,DB01301,25,validation,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCCC1)=C(O)[C@H]2N(C)C
191408,191466,DB06772,DB09094,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,COC1=CC(=CC(OC)=C1OC)C1C2C(COC2=O)C(O)C2=CC3=C(OCO3)C=C12.COC1=CC(=CC(OC)=C1OC)C1C2C(COC2=O)C(O)C2=CC3=C(OCO3)C=C12.COC1=CC(=CC(OC)=C1OC)C1C(C(CO)C(O)C2=CC3=C(OCO3)C=C12)C(O)=O.COC1=CC(=CC(OC)=C1OC)C1C(C(CO)C(O)C2=CC3=C(OCO3)C=C12)C(O)=O
191409,191467,DB01396,DB09094,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,COC1=CC(=CC(OC)=C1OC)C1C2C(COC2=O)C(O)C2=CC3=C(OCO3)C=C12.COC1=CC(=CC(OC)=C1OC)C1C2C(COC2=O)C(O)C2=CC3=C(OCO3)C=C12.COC1=CC(=CC(OC)=C1OC)C1C(C(CO)C(O)C2=CC3=C(OCO3)C=C12)C(O)=O.COC1=CC(=CC(OC)=C1OC)C1C(C(CO)C(O)C2=CC3=C(OCO3)C=C12)C(O)=O
191412,191470,DB01092,DB09094,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,COC1=CC(=CC(OC)=C1OC)C1C2C(COC2=O)C(O)C2=CC3=C(OCO3)C=C12.COC1=CC(=CC(OC)=C1OC)C1C2C(COC2=O)C(O)C2=CC3=C(OCO3)C=C12.COC1=CC(=CC(OC)=C1OC)C1C(C(CO)C(O)C2=CC3=C(OCO3)C=C12)C(O)=O.COC1=CC(=CC(OC)=C1OC)C1C(C(CO)C(O)C2=CC3=C(OCO3)C=C12)C(O)=O
191423,191481,DB00390,DB01262,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,NC1=NC(=O)N(C=N1)[C@H]1C[C@H](O)[C@@H](CO)O1
191425,191483,DB01248,DB01262,25,validation,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,NC1=NC(=O)N(C=N1)[C@H]1C[C@H](O)[C@@H](CO)O1
191431,191489,DB00531,DB00432,17,validation,ClCCN(CCCl)P1(=O)NCCCO1,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C(=O)NC1=O)C(F)(F)F
191435,191493,DB06772,DB00432,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C(=O)NC1=O)C(F)(F)F
191450,191508,DB00531,DB06193,17,validation,ClCCN(CCCl)P1(=O)NCCCO1,NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=C(C=NC=C1)C2=O
191453,191511,DB01248,DB06193,25,validation,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=C(C=NC=C1)C2=O
191455,191513,DB01396,DB06193,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=C(C=NC=C1)C2=O
191472,191530,DB06772,DB11363,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,CCC1=CC2=C(C=C1N1CCC(CC1)N1CCOCC1)C(C)(C)C1=C(C3=C(N1)C=C(C=C3)C#N)C2=O
191474,191532,DB01078,DB11363,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,CCC1=CC2=C(C=C1N1CCC(CC1)N1CCOCC1)C(C)(C)C1=C(C3=C(N1)C=C(C=C3)C#N)C2=O
191475,191533,DB00511,DB11363,16,validation,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1,CCC1=CC2=C(C=C1N1CCC(CC1)N1CCOCC1)C(C)(C)C1=C(C3=C(N1)C=C(C=C3)C#N)C2=O
191477,191535,DB00531,DB00548,17,validation,ClCCN(CCCl)P1(=O)NCCCO1,OC(=O)CCCCCCCC(O)=O
191483,191541,DB01078,DB00548,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,OC(=O)CCCCCCCC(O)=O
191485,191543,DB01092,DB00548,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,OC(=O)CCCCCCCC(O)=O
191486,191544,DB00531,DB00894,17,validation,ClCCN(CCCl)P1(=O)NCCCO1,[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)OC(=O)CC[C@@]21[H]
191499,191557,DB06772,DB09124,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,[H][C@@]12CC[C@](C)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C
191501,191559,DB01078,DB09124,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,[H][C@@]12CC[C@](C)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C
191507,191565,DB01229,DB00791,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,ClCCN(CCCl)C1=CNC(=O)NC1=O
191515,191582,DB00390,DB06243,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,NCCCC(N)(C(F)F)C(O)=O
191524,191591,DB00390,DB11231,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C
191533,191600,DB00898,DB04839,12,validation,CCO,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H]
191536,191603,DB01248,DB04839,25,validation,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H]
191545,191612,DB01229,DB04894,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,[H][C@@](N)(CC1=CC=CC=C1)C(O)=N[C@@]1([H])CSSC[C@]([H])(N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CCCCN)N=C(O)[C@@]([H])(CC2=CNC3=CC=CC=C23)N=C(O)[C@]([H])(CC2=CC=C(O)C=C2)N=C1O)C(C)C)C(O)=N[C@@]([H])(CC1=CNC2=CC=CC=C12)C(O)=N
191546,191613,DB01248,DB04894,25,validation,[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,[H][C@@](N)(CC1=CC=CC=C1)C(O)=N[C@@]1([H])CSSC[C@]([H])(N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CCCCN)N=C(O)[C@@]([H])(CC2=CNC3=CC=CC=C23)N=C(O)[C@]([H])(CC2=CC=C(O)C=C2)N=C1O)C(C)C)C(O)=N[C@@]([H])(CC1=CNC2=CC=CC=C12)C(O)=N
191547,191614,DB06772,DB04894,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,[H][C@@](N)(CC1=CC=CC=C1)C(O)=N[C@@]1([H])CSSC[C@]([H])(N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CCCCN)N=C(O)[C@@]([H])(CC2=CNC3=CC=CC=C23)N=C(O)[C@]([H])(CC2=CC=C(O)C=C2)N=C1O)C(C)C)C(O)=N[C@@]([H])(CC1=CNC2=CC=CC=C12)C(O)=N
191557,191624,DB01396,DB00351,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C
191565,191632,DB01229,DB00357,25,validation,[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,CCC1(CCC(=O)NC1=O)C1=CC=C(N)C=C1
191576,191643,DB06772,DB01108,25,validation,[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O,[H][C@]12O[C@]11CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC(C#N)=C2O
191577,191644,DB01396,DB01108,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,[H][C@]12O[C@]11CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC(C#N)=C2O
191579,191646,DB00511,DB01108,16,validation,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1,[H][C@]12O[C@]11CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC(C#N)=C2O
191580,191647,DB01092,DB01108,16,validation,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,[H][C@]12O[C@]11CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC(C#N)=C2O
191582,191655,DB00390,DB08911,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,CN1C(=O)C(C)=C2N(C(=O)N(C3CC3)C(=O)C2=C1NC1=CC=C(I)C=C1F)C1=CC(NC(C)=O)=CC=C1
191613,191686,DB01396,DB00992,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,COC(=O)CCC(=O)CN
191615,191688,DB00511,DB00992,16,validation,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1,COC(=O)CCC(=O)CN
191622,191695,DB01396,DB09516,16,validation,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,COC1=CC=C(O)C=C1
191623,191696,DB01078,DB09516,16,validation,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,COC1=CC=C(O)C=C1
191627,191700,DB00757,DB09042,78,validation,[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2,CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O
191631,191704,DB00898,DB00662,53,validation,CCO,COC1=CC(=CC(OC)=C1OC)C(=O)NCC1=CC=C(OCCN(C)C)C=C1
191637,191710,DB09125,DB06723,1,validation,[K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,[OH-].[OH-].[OH-].[Al+3]
191638,191711,DB09154,DB06723,1,validation,[Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,[OH-].[OH-].[OH-].[Al+3]
191640,191713,DB06410,DB06723,9,validation,[H]\C(\C(\[H])=C1/CCC[C@@]2(C)[C@@]1([H])CC[C@]2([H])[C@]([H])(C)C(\[H])=C(/[H])[C@]([H])(C)C(C)C)=C1/C[C@@]([H])(O)C[C@]([H])(O)C1=C,[OH-].[OH-].[OH-].[Al+3]
191643,191716,DB00153,DB06723,9,validation,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,[OH-].[OH-].[OH-].[Al+3]
191644,191717,DB02300,DB06723,9,validation,O[C@H](\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)C1CC1,[OH-].[OH-].[OH-].[Al+3]
191653,191726,DB09477,DB09276,25,validation,[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O,[Na+].OC(=O)CC(S[Au])C([O-])=O
191656,191729,DB00519,DB09276,25,validation,[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,[Na+].OC(=O)CC(S[Au])C([O-])=O
191661,191734,DB01348,DB09276,25,validation,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2,[Na+].OC(=O)CC(S[Au])C([O-])=O
191680,191753,DB01324,DB13231,14,validation,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,[Ca++].CC(O)C([O-])=O.CC(O)C([O-])=O
191685,191758,DB00808,DB11348,14,validation,CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O,[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O
191688,191761,DB00880,DB11348,14,validation,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1,[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O
191692,191765,DB00232,DB11348,14,validation,CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O
191699,191772,DB00880,DB00258,14,validation,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1,[Ca++].CC([O-])=O.CC([O-])=O
191700,191773,DB00774,DB00258,14,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,[Ca++].CC([O-])=O.CC([O-])=O
191704,191777,DB00436,DB00258,14,validation,NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,[Ca++].CC([O-])=O.CC([O-])=O
191717,191790,DB00880,DB11093,14,validation,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1,[Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
191723,191796,DB00310,DB11093,14,validation,NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12,[Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
191735,191808,DB00524,DB13142,14,validation,CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O[Ca]OC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CO
191739,191812,DB00880,DB11126,14,validation,NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1,[Ca++].[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O.[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O
191741,191814,DB01325,DB11126,14,validation,CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O,[Ca++].[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O.[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O
191742,191815,DB01324,DB11126,14,validation,CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,[Ca++].[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O.[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O
191749,191822,DB01021,DB00326,14,validation,NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl,[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O
191751,191824,DB00774,DB00326,14,validation,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O
191759,191832,DB01186,DB01321,25,validation,[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,CO[C@H]1[C@H](OC(=O)C)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)CC(C)C)[C@](C)(O)C2)[C@H](N(C)C)[C@H]1O
191764,191837,DB00727,DB00247,4,validation,[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O,[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO
191774,191847,DB08881,DB00150,31,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O
191777,191850,DB08881,DB08996,31,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,CN(C)CCCN1C2=CC=CC=C2C(C)(C)C2=CC=CC=C12
191782,191855,DB08881,DB11633,31,validation,CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,[H][C@](C)(C1=NC(=CS1)C1=CC=C(C=C1)C#N)[C@](O)(CN1C=NC=N1)C1=C(F)C=CC(F)=C1
191789,191862,DB00277,DB01489,12,validation,CN1C2=C(NC=N2)C(=O)N(C)C1=O,CN(C)C(=O)OC1N=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)N(C)C1=O
191791,191864,DB01223,DB01489,12,validation,NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O,CN(C)C(=O)OC1N=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)N(C)C1=O
191795,191868,DB01032,DB00456,9,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CS1)C(O)=O
191796,191869,DB01032,DB01140,9,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O
191798,191871,DB01032,DB00274,9,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C(O)=O
191801,191874,DB01032,DB00493,9,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O
191805,191878,DB13231,DB01212,25,validation,[Ca++].CC(O)C([O-])=O.CC(O)C([O-])=O,[H][C@]12SCC(CSC3=NC(=O)C(=O)NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O
191806,191879,DB13142,DB01212,25,validation,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O[Ca]OC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CO,[H][C@]12SCC(CSC3=NC(=O)C(=O)NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O
191813,191886,DB01032,DB01331,9,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)CC1=CC=CS1)OC)C(O)=O
191815,191888,DB01032,DB00833,9,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,[H][C@]12SCC(Cl)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
191825,191898,DB01032,DB00198,10,validation,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
191826,191899,DB00277,DB01205,12,validation,CN1C2=C(NC=N2)C(=O)N(C)C1=O,CCOC(=O)C1=C2CN(C)C(=O)C3=C(C=CC(F)=C3)N2C=N1
191830,191903,DB09214,DB06729,25,validation,[H][C@@](C)(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=NN1C1=CC=CC=C1
191831,191904,DB09214,DB05245,25,validation,[H][C@@](C)(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,[Ag+].NC1=CC=C(C=C1)S(=O)(=O)[N-]C1=NC=CC=N1
191836,191909,DB09214,DB01581,25,validation,[H][C@@](C)(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1,CC1=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC=C1
191844,191917,DB01610,DB00442,25,validation,CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O,NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](CO)C1=C
191847,191920,DB01610,DB00879,25,validation,CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O,NC1=NC(=O)N(C=C1F)[C@@H]1CS[C@H](CO)O1
191851,191924,DB00146,DB00364,9,validation,C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,O[Al](O)OS(=O)(=O)OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O
191853,191926,DB01070,DB00364,9,validation,CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CC[C@@H]1C,O[Al](O)OS(=O)(=O)OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O
191854,191927,DB00910,DB00364,9,validation,[H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C,O[Al](O)OS(=O)(=O)OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O
191858,191931,DB12364,DB09154,26,validation,COC1=CC=C(NC(=O)C2=CC=C(C=C2)C(=N)N(C)C)C(=C1)C(=O)NC1=CC=C(Cl)C=N1,[Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
191863,191936,DB09343,DB06804,12,validation,ClC1=C(CN2CCCC2=N)NC(=O)NC1=O,CCCCCCCCCC1=CC=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)C=C1