CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
67,246,338 | CCC(=O)c1cc2cnccc2s1 |
88,252,865 | CCCNC(=S)C1(CN)[C@@H](N2CCOCC2)OC(=O)N1c1ccc2c(c1)OCCN2C |
89,381,385 | C=CCC/C=C(\C)N |
71,251,714 | c1ccc(CC2OCC(OC(CCN3CCCC3)c3cccs3)O2)cc1 |
991,841 | COc1cc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C)cc1C |
89,665,421 | C=C/C=C(\C=C)COc1ccc(OCCc2ccccc2O)cc1 |
69,489,006 | CC(C)n1nc(CC(=O)O)cc1CCOc1cc(Cl)cc(Cl)c1 |
25,498,637 | CSc1ccccc1NC(=O)CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 |
134,480,093 | CNS(=O)(=O)CC(C)(N)c1sc2c(Br)nccc2c1Cl |
145,055,902 | CC(C)CCCC(N)c1cc(-c2c(NC=O)cnn2C(C)(C)C)ccn1 |
136,001,551 | CCOC(=O)c1nn(Cc2cccc(O)c2)c2c1CCc1[nH]ncc1-2 |
159,089,709 | Brc1cc(Br)c2ncc(I)n2n1.CCOc1ccc(O)c(F)c1F.CCOc1ccc(Oc2cc(Oc3ccc(OCC)c(F)c3F)c3ncc(I)n3n2)c(F)c1F |
7,713,345 | Cc1cc(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)c(C)n1C1CC1 |
159,147,176 | CC1Cn2c(nc(I)c2I)-c2ccc(Br)cc2O1.CC1Cn2ccnc2-c2ccc(Br)cc2O1 |
2,704,545 | NC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1 |
125,886,748 | COc1cccc(/C=C(\C#N)C(=O)Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)c1OC |
98,207,283 | COc1ccc(Nc2nc(N(Cc3cc(OC)c(OC)c(OC)c3)C[C@@H]3CCCO3)nc3nccnc23)cc1 |
136,410,608 | CN1CCN(C(=O)c2ccnc3ccc(/C=C4\S/C(=N\c5c(Cl)cccc5Cl)NC4=O)cc23)CC1 |
153,331,056 | [H]/N=C(/C=C\c1ncc(-c2cc(N3CC(CNSC)N(C)CC3C)ncn2)[nH]1)C(F)F |
156,431,481 | C=C1C(CCc2ccc(F)c(F)c2)=C(c2ccc(C)c(C)c2)Cc2cccc(C)c21 |
11,675,986 | O=C(Nc1ccc2cnccc2c1)c1cc2cc(F)ccc2n1Cc1cccc(F)c1 |
57,048,548 | COc1ccc(S(=O)(=O)n2c(Cl)nc3ccccc32)cc1 |
124,179,661 | Cc1cccnc1Cn1cnc(C(=O)N[C@H]2CCn3nc(C4CC4)cc3N(C)C2=O)n1 |
155,092,100 | CCCCCCOC(C)=O.CCOC(=O)CC(C)C |
98,062,254 | O=C(O)c1ccc(-c2ccc(/C=c3\sc4n(c3=O)[C@H](c3ccc(F)cc3)[C@@H]3CCc5ccccc5[C@H]3N=4)o2)cc1Cl |
86,325,946 | CC[C@H](C)Oc1ncc(N)cc1C |
15,499,447 | Cc1nc2ccccc2n1C(F)(F)F |
18,541,631 | C=CC(=O)NOS(=O)(=O)C(C)CC |
170,952,394 | O=CC1CCN(c2ccc(C3CCC(=O)NC3=O)c(Cl)c2)CC1 |
152,754,738 | CCOc1cc(N(CC)CC)ccc1C(=O)C1(C(=O)O)C=CC=CN1 |
75,486,093 | OB(O)c1ccc(-c2noc(-c3ccc(F)cc3)n2)cc1 |
91,624,914 | O=C(c1cccs1)N1CC(n2cc(-c3ccccc3)nn2)C1 |
58,219,458 | ClI(I)I |
122,614,246 | COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(CF)CC6)CC5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)O)C(=O)N4C3)nc(OC)cc2c1 |
125,084,986 | COc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1OC |
68,649,995 | O=C(Cc1cc2c(C(=O)NCC34CC5CC(CC(C5)C3)C4)cccn2n1)NCCC(F)F |
68,431,875 | CC(CCO[Si](C)(C)C(C)(C)C)n1nnc(-c2cccc(Cl)c2)n1 |
168,155,725 | COC(=O)C1Cc2cc(OC/C(=C\F)CNC(=O)OC(C)(C)C)ccc2NC1=O |
11,892,494 | O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1ccccc1F)[C@H]1CC=C[C@H]21 |
157,808,298 | O=C(NCCNCc1ccc(Cl)c(C(F)(F)F)c1)c1sccc1Cc1ccnc2[nH]ccc12 |
68,320,673 | N[C@@](C/C=C/c1ccccc1)(Cc1ccccc1)C(=O)O |
91,825,371 | NCCCc1ccc(C2C(O)CCC3NC(=O)C4SC=CC4C32)cc1 |
124,922,375 | C[C@@]12O[C@@]3(C(F)(F)C(=O)O)[C@@H]4[C@H]5C[C@@H]([C@@H]6[C@@H]5[C@@H]3[C@H]61)[C@@H]42 |
155,366,209 | c1ccc(-c2c3ccccc3c(-c3ccc(-n4c5ccc(-c6nc7ccccc7o6)cc5c5cc(-c6nc7ccccc7o6)ccc54)cc3)c3ccccc23)cc1 |
1,899,984 | O=C(NC(Nc1ccc(Cl)cc1)(C(F)(F)F)C(F)(F)F)c1ccco1 |
170,223,016 | COc1ccc(CNc2cc(C)n(Cc3ccc(OC)cc3)n2)cc1 |
100,355,779 | CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O |
60,097,708 | O=C(Cc1ccc(O)cc1)Nc1nc(-c2ccncc2)cs1 |
58,582,026 | CC(C)C[C@H](OC(=O)NCc1ccccc1)C(=O)NC1(C#N)CC(=O)N(Cc2ccccc2)C1 |
51,070,705 | COc1ccc(OC)c(-c2cc(C(=O)N(CCC(=O)NC(C)C)Cc3ccccc3)no2)c1 |
58,487,451 | COc1ccccc1-c1cc(-c2ccc(NC(=O)c3sccc3C)nc2)n(C)n1 |
136,678,909 | O=C(C[C@H]1C=CCC1)N1CCc2c(nc(-c3cnccn3)[nH]c2=O)C1 |
44,123,829 | COC1=CC(=O)C(=O)C(C[C@@]2(C)C3=C(CC[C@@H]2C)C(C)(C)CCC3)=C1OC |
49,945,931 | CN(C)CCNCc1ccccc1OCc1c(F)cccc1Cl |
22,492,528 | CCC(=O)[O-].CCC(=O)[O-].O=[Zr+2] |
89,282,170 | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)O)... |
167,523,699 | CC/C=C/C/C=C/CCOC(CCC#N)OCC/C=C/C/C=C/CC |
152,870,221 | C=CCON1C(=O)N2C[C@H]1C(C)=C[C@H]2C(=O)NC1CCN(C)CC1 |
71,231,966 | Cc1c(C(=O)N2CCN(C3CN(C(=O)c4ccc[nH]4)C3)CC2)sc2cc(C(F)(F)F)ccc12 |
160,750,105 | CC[C@H](NC(=O)[C@@H](NC(=O)CN[C@@H](O)[C@H](Cc1ccc(C)cc1)N[C@H](O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@H](CC(C)=O)NC(=O)[C@H](CC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)[C@H](O)N[C@@H](CC(C)=O)C(=O)NCc1cccc(CNC(c2ccccc2)(c2ccccc2)c2ccc(C)cc2)c1.Cc1ccc(C(NCc2cccc(CN)c2)(c2ccccc2)c2ccccc2)cc... |
100,064,193 | Cc1cc(C(F)(F)F)nc(CCNC(=O)[C@@H](C)N2CCCCCC2)n1 |
143,188,040 | C=C/C(=C\CC(C)C)c1cc(Cl)c2c(c1)CN(Cc1ccc(OC(F)(F)F)cc1)C2=O |
41,227,505 | CC(C)S(=O)(=O)c1cccc(-c2nnc(NC(=O)c3ccc4c(c3)CCCC4)o2)c1 |
157,282,955 | CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.COc1ccc(-c2cc(C)ccn2)c(OC)c1.COc1ccc(-c2cc(N(C)C)ccn2)c(OC)c1.COc1ccc(-c2cc(OC)ccn2)cc1.COc1ccc(-c2ccccn2)c(OC)c1.COc1ccnc(-c2ccc(C)cc2OC)c1.COc1ccnc(-c2ccccc2OC)c1.[Pt].[Pt].[Pt].[Pt].[Pt].[Rh] |
25,669,245 | Cc1nc2c(=O)n(Cc3ccc(Br)cc3)nc(-c3ccco3)c2s1 |
100,762,576 | CCCCn1nc(OCc2cc(C(C)C)ccc2C)c(C#N)c1N |
11,347,314 | CCn1nc(-c2cccc(C)c2)cc(Nc2cccnc2)c1=O |
153,362,070 | CCOC(=O)CCN1CCN(C(=O)OC(C)(C)C)CC1(C)C |
20,441,153 | CCCCC1COC(CNC(=O)C(C)Oc2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc2[N+](=O)[O-])O1 |
10,761,203 | CN1CCC([C@@H]2C[C@@H](O)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1 |
56,716,588 | Cc1nnsc1CN(C)Cc1cc(C(C)(C)C)ccc1O |
69,974,372 | CCCC(OC)C(COC)C1CCCC1 |
168,130,188 | O=C(OC1(c2ccc(Cl)cc2)CCNCC1)c1cc(I)cc(I)c1I |
100,137,253 | COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1N1C(=O)CCC1=O |
121,353,447 | NC(=O)N1C2=C(C=CCC2)C[C@H](O)c2ccccc21 |
68,517,500 | CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)O)[C@@H]2CCCN(C(=O)c3ccc(CNC)cc3CCc3nn[nH]n3)C2)c1 |
124,351,625 | CCCCC[C@](O)(C(N)=O)c1ccccc1 |
158,981,345 | C[C@@H](CS(=O)(=O)CC/C=C/CC1CC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1.C[C@@H](CS(=O)(=O)CCCCCN1CC(=O)N(C)C1=O)c1ccc(F)c(OCC2CC2)c1.C[C@@H](CS(=O)(=O)CCCCCN1CC(=O)N(C)C1=O)c1ccc(F)c(OCC2CC2)c1.C[C@@H](CS(=O)(=O)CCCCCN1CC(=O)NC1=O)c1ccc(F)c(N(C)CC2CC2)c1.C[C@@H](CS(=O)(=O)CCCCCN1CC(=O)NC1=O)c1ccc(F)c(NCC2CC2)c1.C[C@@H](CS(=O)(=O)... |
171,075,480 | [B]C([B])([B])n1ncc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1-c1ccccc1 |
100,310,178 | CC(C)c1ccccc1OCCNC(=O)[C@@H](C)Oc1cccc(Cl)c1 |
166,511,055 | CC1(C)c2cc3c(cc2-c2c1ccc1ccccc21)c1ccccc1n3C1=Nc2ccccc2N=S1(=O)c1ccccc1 |
91,752,126 | CC(C)CC(C)OC(=O)CCCCCCCC(=O)OC(C)CC(C)C |
53,377,587 | Cc1ncc(NC(=O)c2ccc(C(C)(C)C)o2)cc1-n1cc(-c2cncc(N3CCN(C)CC3)c2)nn1 |
163,982,273 | COC(=O)C1(OC2=CC(Br)CC(F)=C2)CC1 |
163,694,043 | CCCCC1(C)C[C@@]2(C)CC/C(=N\OCc3ccc(-n4cccn4)nc3)CC[C@H]([C@@H](C)CN1)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]1C[C@@](C)(OC)[C@H](N)[C@H](C)O1)[C@H](C)[C@H]2O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O |
159,396,446 | CC(C)(C)PN1CCCC1.Cn1cnc(S(=O)(=O)C(C)(C)C)c1 |
40,831,279 | CCOC(=O)C1=C(C)N(c2ccccc2)[C@]2(SC(c3ccccc3)=NN2c2ccccc2)S1 |
139,518,685 | CC(=O)c1ccc(O)c(CCCOC(=O)C(C)(C)CCCOc2cc(C)ccc2C)c1 |
57,871,485 | C[C@]12CC=C(c3ccc(O)c(F)c3F)CC1CC[C@@H]2O |
71,294,827 | CC(C)(C)c1cc(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2N2CSC3=C2CCCC3)cc(C(C)(C)C)c1 |
158,355,734 | COC(=O)N[C@@H](CC/C=C/C(N)=O)C(=O)Cc1cccn(Cc2cc3cc(F)cc(OCC(F)F)c3n2C(=O)OC(C)(C)C)c1=O |
40,543,334 | C[C@H]1CCCCN1C(=O)CCCl |
162,753,379 | Cn1cncc1C#Cc1ccc(/C=N/O)nn1 |
1,160,039 | Cc1cc(C)c(C#N)c(S(=O)(=O)Cc2ccccc2)n1 |
97,456,069 | NC(=O)[C@H]1CCN(C(=O)/C=C\c2ccc(Cl)c(C(F)(F)F)c2)C1 |
156,255,403 | CCc1nc2sc(N3CCC(CCC(=O)N4CC(F)C4)C3)nn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1 |
40,981,363 | CCCc1nnc2n1N[C@H](c1ccc(F)cc1)[C@@H](C(=O)Nc1ccccc1CC)S2 |
20,448,056 | N#Cc1ccc(S(=O)(=O)C2CCCNC(=O)C2)cc1 |
49,676,812 | CS(=O)(=O)N1CCN(C(=O)c2cc(Cl)ccn2)CC1 |
145,386,614 | CCC(C)(CC)c1ccc(C(C)(CC)CC)c(C#N)c1 |
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