CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
11,669,472 | COC(=O)c1ccc(CNCc2ccc3c(Sc4ccccc4)c(C(N)=O)[nH]c3c2)cc1 |
28,969,529 | CCCCNc1ccc(OC(C)C)cc1 |
100,312,090 | CCCN1c2cc(F)c(CNCC)cc2C(C)=CC1(C)C |
139,303,517 | Cc1cc(-c2nc(N3CCN(C(=O)/C=C/C(C)C)C3)n3ccnc(N)c23)ccc1C(=O)c1ccccc1 |
89,548,428 | CN(C)c1c(C#C[Si](C)(C)C)cc2ccc(CO[Si](C)(C)C(C)(C)C)nc2c1C#N |
56,870,782 | Cn1cc(-c2cc(-c3cc(CN4CCOCC4)cs3)nc(N)c2C#N)cn1 |
157,871,019 | CNS(=O)(=O)CCCc1nc(=O)n(-c2ccccc2Cl)c2cc(C3CC3)ccc12 |
158,791,231 | CC(=O)O.O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O |
115,688,766 | CCOC(=O)/C=C/CN1CCN(C(=O)OC(C)(C)C)CC1 |
69,213,304 | CCc1cccc(-c2ccc(S(=O)(=O)N3c4ccccc4C[C@H]3C(=O)NCc3ccc(CC(=O)OC)cc3)cc2)c1 |
164,785,556 | C[C@H]1CCC2(CCN(C)CC2)C1 |
66,842,919 | CCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)NCCNC(=O)Nc3ncccn3)c3ccccc3)cc2S(=O)(=O)C1 |
142,998,476 | C=C(C)F.C=C/C(=C\C)[S+]([O-])N1CCC(N2C(=O)OCc3cc(Br)ccc32)CC1 |
86,177,530 | Oc1cccc2c(Br)ccc(O)c12 |
92,456,933 | CCc1cccc(CC)c1NC(=O)[C@H](C)Oc1cccc2ccccc12 |
160,963,861 | CC(C)c1ccc(N(c2cc3c4ccccc4c(N(c4ccc(C(C)C)cc4)c4cccc5c4oc4ccccc45)cc3c3ccccc23)c2cccc3c2oc2ccccc23)cc1.Cc1ccc(N(c2ccccc2)c2cc3c4ccccc4c(N(c4ccccc4)c4ccc(C)cc4)cc3c3ccccc23)cc1.Cc1ccc2oc3ccc(N(c4ccccc4)c4cc5c6ccccc6c(N(c6ccccc6)c6ccc7oc8ccc(C)cc8c7c6)cc5c5ccccc45)cc3c2c1.c1ccc(N(c2ccc3sc4ccccc4c3c2)c2cc3c4ccccc4c(N(c4cc... |
66,760,825 | Cc1sc2cnccc2c1-c1cc2c(-c3cnn(C4CCC(O)CC4)c3)cnc(N)c2o1 |
5,762,299 | CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccccc4C#N)cc3)C2=O)cc1 |
159,588,760 | c1ccc(-c2ccc(N(c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c(-c3ccccc3)c2)cc1.c1ccc(-c2cccc(N(c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c2)cc1.c1ccc(-c2ccccc2N(c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)c2ccc3c(c2)C(c2ccccc2)(c2ccccc2... |
91,516,364 | COc1cc(NC(=O)c2sc3nccc4c3c2N=CN4)ccc1OCCN1CCCCC1 |
127,038,887 | Cc1cc(=O)oc2cc(CNC3CCN(Cc4ccccc4)CC3)ccc12 |
126,733,338 | CC(C)C(=O)OC1(O)CC1 |
169,684,366 | OC(O)Cc1ccc(CN2CCC3(CCN(c4ncnc5sc(CC(F)F)cc45)C3)C2)cc1 |
87,931,634 | COc1cc(-c2ccc(CC(CC(=O)NO)C(=O)NC3c4ccccc4CC3O)cc2)cc(OC)c1OC |
145,250,531 | [H]/N=C(/c1cc2c(-c3ccc(F)cc3)ccnc2[nH]1)c1cc(C(/C=C(\C=C)NC(=C)CC(C)C)=C/C)cnc1N |
163,303,933 | Cc1cc(Nc2nc(C[C@@]3(C(=O)OC(C)(C)C)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)c(F)cc2F)nn1C(C)(C)C |
1,009,075 | CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)Cc1ccc(OC)c(OC)c1 |
165,175,959 | Cn1c2ccncc2c2ccc(-c3ccc(N4CC(OC5CCN(CCCCCOc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4)nc3)cc21 |
11,143,878 | COc1ccc(COC[C@]2(O)CO[C@@H](C=O)[C@@H]2OCc2ccc(OC)cc2)cc1 |
140,725,713 | CC1(C)c2cc(-c3ccc(-c4ccc5c6c(cccc46)-c4ccccc4-5)cc3)c3ccccc3c2-c2c1c1ccccc1c1ccccc21 |
140,366,496 | CN1CCN(C)C1=Nc1cc(Cl)ccc1CN1CCOC2(C1)OC(=O)C=CC(=O)O2 |
161,594,001 | C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=CNC(=O)OC(COC(=O)NCCCCCCCCCCCCCCCCCC)C(OC(=O)NCCCCCCCCCCCCCCCCCC)C(OC(=O)NC=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C)C(OC(=O)NCCCCCCCCCCCCCCCCCC)N(C)c1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[N+](/C)C(OC(=O)NCCCCCCCCCCCCCCCCCC)C(OC(=O)NC=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C)C(OC(=O)NCCCCCCCCCCCCCCCCCC)C(C... |
162,784,779 | Cn1nc(-c2ccc(-c3c4ccc(C(C)(C)C)cc4cc4ccc(C(C)(C)C)cc34)[n-]2)c2ccccc21.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4] |
94,665,013 | Cc1nc(NC[C@@H]2CCN(c3ccc(F)cc3)C2)c2cnn(C)c2n1 |
69,567,127 | c1cncc(-c2ccccc2-n2cnc3ccccc32)c1 |
100,515,671 | CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O |
2,137,610 | C[N+]1(C[C@H](O)COC[C@H]2COc3ccccc3O2)CCOCC1 |
16,356,098 | Cn1c(=O)c2c(ncn2CC(=O)N2CC=C(c3ccccc3)CC2)n(C)c1=O |
163,920,714 | Fc1ccc(C(Cl)C2=CCC(F)C=C2)cc1 |
163,741,878 | CCOC(=O)C(I)CC(C(=O)O[NH-])C(C)(C)[N+]1(Cc2ccccc2)CCCC1C(=O)N(C)C1=C(Cc2ccccc2)C=CCC1 |
140,046,312 | COc1cnc(-c2cc(Cl)ccc2F)nc1C1(N)C=CN=CC1C |
14,257,790 | CCCCCC(O)c1cccc(OCC2CCc3ccccc3C2)c1 |
124,567,802 | c1nnn2c1CO[C@H]1CNC[C@H]12 |
59,268,089 | Oc1c(Br)cc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1Br |
161,609,698 | CO[C@H]1/C=C/C[C@H](C)[C@@H](C)S(=O)(NC(=O)c2cc3n(c2)CCOC3)=NC(=O)c2ccc3c(n2)N(C[C@@H]2CC[C@H]21)C[C@]1(CO3)C[C@@H]2C[C@@H]2c2cc(Cl)ccc21 |
59,764,155 | [C-]#[N+]c1cccc(-c2csc([C@]3(C)Cc4cc(=O)[nH]n4C(N)=N3)c2)c1 |
85,536,400 | Clc1csc(Br)c1Cl |
158,378,510 | C/N=C1/NC(N(C)c2ccc3c(c2)OCO3)=NC(C)N1.C/N=C1/NC(Nc2ccc3c(c2)OCO3)=NC(C)N1.CC1N=C(N(C)C)N(C)C(N(C)CCCc2ccccc2)=N1.CC1N=C(N(C)C)N(C)C(N(C)CCc2ccccc2)=N1.CC1N=C(N(C)C)N(C)C(N(C)Cc2ccccc2)=N1.CC1N=C(N(C)C)NC(N(C)c2ccc3c(c2)OCO3)=N1.CC1N=C(N)NC(N(C)c2ccc3c(c2)OCO3)=N1.CC1N=C(N)NC(Nc2ccc3c(c2)OCO3)=N1.CC1N=C(Nc2ccc3c(c2)OCO... |
66,912,100 | CCOC(=O)CC(=O)NCc1ccc2oc(NC3CCN(Cc4cc(OCC)c(F)c(OCC)c4)CC3)nc2c1 |
124,277,142 | Cc1ccc(C)c(Nc2cc(C3CC3)nc(NCCCN(C)C)n2)c1 |
70,922,825 | CC(c1nc2cccnc2n1-c1ccccc1)N1C(N)=Nc2nc[nH]c2C1N |
3,365,993 | O=C(Nc1ccccc1-c1ccccc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 |
42,347,939 | CC(=O)c1ccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2ccc[n+]([O-])c2)O3)s1 |
157,288,390 | Cc1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)ncc1-c1cccc(F)c1.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S |
58,014,590 | COc1cnc(Nc2ccc(-n3cccn3)cc2)nc1-c1cnn(C(CC#N)C2CCCC2)c1 |
144,929,972 | CCCC1CNCC(NC(=O)c2ccc(-c3c(Cl)cnn3C)s2)C1.Fc1ccccc1 |
70,275,112 | C[C@H]1COCCN1c1cc(CS(=O)(=O)c2ccc(N)cc2Cl)nc(-c2ccc(NC(=O)OC(C)(C)C)cc2)n1 |
167,205,785 | Cc1ccc(-c2csc(C(C)Cc3cccc(-c4csc(C(C)C)n4)c3C)n2)cc1 |
137,447,754 | Cc1cn(C(C)Cc2ccn(C)n2)c(=O)cc1-c1cc(Cl)ccc1C(C)C |
131,776,049 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC |
70,037,907 | CCCC[N+](CCCC)(CCCC)C(CC)Oc1oc2c(c1[N+](=O)[O-])=C(C(=O)c1ccccc1)C(=O)CC=2 |
89,320,260 | Nc1ncnc(N2CCC(N)(Cc3ccc(Cl)cc3)CC2)c1NI |
135,536,870 | O=C1Nc2ccccc2/C1=N/C1CCCCC1 |
145,866,612 | CN1C=C(c2ccc3oc(CNC(=O)C4CC4)nc3c2Oc2ccccc2)C2=CC=NC2C1=O |
68,471,972 | C=Cc1ccc(CCCCCCCCCCCCC(=O)Oc2ccc(C=CC(=O)c3ccc(F)cc3)cc2)cc1 |
170,540,761 | O=C(Nc1ccc2c(c1)CCO2)N1CCC2(CC1)CN(S(=O)(=O)c1ccc(C(F)F)cc1)c1ccccc12 |
39,235,758 | N[C@H](Cc1ccccc1)C1CC1 |
166,150,515 | CC(C)N(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC[C@@H](CN2CC3(CCN(S(=O)(=O)N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)CC3)C2)C1)C(C)C |
91,278,980 | CC(=S)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1.O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)C(Cl)Cl |
171,342,341 | O=C1CCc2ccc(cc2)Oc2cc(ccc2O)CC[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1 |
36,227,012 | COC(=O)c1cnc(NC(=O)C2(S(=O)(=O)c3cc(C)ccc3C)CCCC2)s1 |
170,395,263 | O=S(=O)(Nc1nc(Oc2ccccc2)cc(-c2ccccc2)n1)c1cccnc1 |
167,236,524 | c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc6ccccc6c5)cc4)c4cc(-c5cc6ccccc6c6ccccc56)ccc4-c4ccccc4)cc3)cc2)cc1 |
60,085,732 | [H]/N=C(/c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2)c(F)c1)N1CCCCC1 |
40,143,185 | CCOc1cc(N2CCOCC2)c(OCC)cc1NS(=O)(=O)c1ccc(F)cc1C |
10,877,094 | CN(C)C[C@H](N)CO |
165,014,418 | C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC(O)CCNC(=O)C1=Cc2ccccc2C1 |
91,923,834 | Cc1cnc(C(=O)NCCc2ncc(C)n2C2CC2)cn1 |
140,225,523 | N#CC1CC(c2ccccc2)(c2ccccc2)C1 |
2,358,813 | Oc1cccc2c(/N=C/c3ccc(F)c(F)c3)cccc12 |
144,059,810 | C=C/N=C(C)/C=C\C.CC1(C)CC(c2ccc(F)cc2F)=NN1C=O |
74,080,174 | COc1ccc(C2CCCCC2)cc1-c1csc(NC(=O)N2CCN(CC3CCCN(CCCC(=O)O)C3)CC2)n1 |
1,010,428 | CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)CN1CCOCC1 |
145,554,133 | CC(c1ccc(O)cc1)C(C)(C)C.CCC.CCC.CCCC(CC)OC(CC(C)(C)C)Oc1ccc(C(CCC)C(C)(C)C)cc1 |
126,100,285 | CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3OC)c(=O)n2[C@@H]1c1ccccc1OC |
25,144,150 | C=CCC(C)(N)c1cccnc1 |
142,134,130 | CN(C)/C=N/c1ccn([C@@H]2CO[C@H](COC(=O)N(c3ccccc3)c3ccccc3)O2)c(=O)n1.CS |
164,104,620 | C=Cc1ccc(CCc2cc3c(=O)n(C[C@H]4CCOC[C@@H]4O)cnc3c3ccccc23)cn1 |
160,984,843 | C#CCO.C#CCOP(=O)(OCC#C)Oc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(OP(=O)(Cl)Cl)cc1 |
115,074,058 | NC1(CC2CCOC2)CCCCC1 |
118,944,576 | CSCC(C)(CN=[N+]=[N-])C(=O)Nc1sc(-c2ccc(F)nc2)nc1C |
118,910,149 | CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC)c1nc(C(=O)O)cs1)C(C)C |
98,116,556 | O=C1OC(=O)[C@@H]2[C@@H]1[C@H](c1ccccc1)N1[C@H]3C(=O)OC(=O)[C@@H]3[C@H](c3ccccc3)N21 |
136,128,348 | Cn1ncc2c1Nc1ccccc1N(C(=O)C1CCC(CN)CC1)C2 |
161,274,114 | C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)O)CC2)cc1.C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c4c(C)c(-c5ccc(N=C=S)cc5)sc34)CC2)cc1.Cc1c(-c2ccc(N=C=S)cc2)sc2c(O)ccc(O)c12 |
158,686,677 | CCS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1.CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12.CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)C3)cc12.CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12.CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 |
155,133,053 | COC(=O)N1CCc2ccc3c(nc(C4CCC(C(=O)O)CC4)n3[C@H](C)CC3CCOCC3)c2C1 |
18,513,201 | COc1cnc2[nH]cc(C3CC3N)c2c1 |
140,816,785 | CCOC(=O)C1(O)CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 |
86,702,088 | O=C(NCc1cn2ccnc2cn1)c1ccc(Br)s1 |
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