CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
860,063
|
COc1ccccc1NC(=O)CSc1nccc(=O)[nH]1
|
860,469
|
Cn1c(SCC(=O)NCc2ccco2)nnc1-c1cccs1
|
863,921
|
Cc1cc(=O)oc2cc(OCC(=O)N3CCCc4ccccc43)ccc12
|
866,368
|
C=CCn1c(=S)[nH]c2ccc(Br)cc2c1=O
|
866,396
|
COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(=S)[nH]c2c1
|
866,577
|
O=C(c1cc2c(=O)n3ccccc3nc2s1)N1CCOCC1
|
867,085
|
COc1ccc(-c2nc(-c3ccncc3)no2)cc1OC
|
868,433
|
Clc1ccccc1OCCn1ccnc1
|
868,903
|
Cc1occc1C(=O)Nc1sc2c(c1C(N)=O)CCCCC2
|
870,241
|
O=C1Nc2ccc(S(=O)(=O)NCc3ccccn3)c3cccc1c23
|
870,385
|
O=c1c2c(nc3c(-c4cccc5ccccc45)c[nH]n13)CCC2
|
870,501
|
Cc1ccc(-c2cc(-c3ccccc3Cl)c(C#N)c(N)n2)o1
|
870,979
|
O=S(=O)(Cc1ccccc1)N1CCc2ccccc21
|
874,396
|
COc1cc2[nH]c(=O)n(-c3ccccc3)c(=O)c2cc1OC
|
875,166
|
Cc1cc2oc(=O)cc(C)c2cc1NC(=O)CCC(=O)O
|
876,159
|
CCC(=O)Nc1ccc2oc(-c3cccc(C)c3)nc2c1
|
876,573
|
N#Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O
|
876,988
|
CCOC(=O)COn1c(=O)c[n+]([O-])c2ccccc21
|
877,833
|
Oc1cnc2ccccc2c1CN1CCOCC1
|
878,147
|
CCN(C(=O)c1cc2cc(OC)ccc2oc1=O)c1ccccc1
|
879,133
|
Nc1nc(-c2ccccc2)cc(N2CCCCC2)n1
|
881,569
|
COc1ccc2c(C(F)(F)F)cc(=O)oc2c1C
|
884,966
|
CN(C)S(=O)(=O)Nc1ccccc1C(N)=O
|
885,495
|
Cc1ccnc(N(C(=O)c2cccs2)C(=O)c2cccs2)c1
|
886,522
|
CC(C)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3
|
886,683
|
COCc1cc(C)nc(NC2CCCCC2)c1C#N
|
888,621
|
Cc1cccc2nc(C(F)(F)F)nc(=O)n12
|
888,783
|
O=C(Nc1ccccc1)N1CCN(c2nc3ccccc3s2)CC1
|
889,425
|
CCc1c(C)c2ccc(OCC(=O)N(C)C)c(C)c2oc1=O
|
890,163
|
NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCCC3
|
890,639
|
CC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCCC3
|
890,823
|
C=CCn1c(N)c(-c2nc3ccccc3n2C)sc1=S
|
891,582
|
Cc1cccc(-n2ncc3c(N4CCc5ccccc54)ncnc32)c1
|
891,850
|
N#Cc1nc(-c2ccccc2F)oc1N1CCCC1
|
891,859
|
N#Cc1nc(-c2cccs2)oc1N1CCN(c2ccccc2)CC1
|
891,917
|
CCOc1ccc(Nc2oc(-c3cccs3)nc2C#N)cc1
|
891,939
|
Cc1ccc(CNc2oc(-c3cccs3)nc2C#N)cc1
|
891,940
|
CN(C)c1oc(-c2ccccc2Cl)nc1C#N
|
891,955
|
COc1ccc(CCNC(=O)c2nn(C)cc2Cl)cc1
|
892,112
|
COc1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1
|
892,116
|
N#Cc1nc(-c2ccccc2Cl)oc1N1CCOCC1
|
892,182
|
CCOc1ccc(OCc2ccc(C(=O)N3CCCC3)o2)cc1
|
892,243
|
Cc1cccc(-c2nc(C#N)c(N3CCCCCC3)o2)c1
|
892,357
|
CCOC(=O)c1nn(-c2ccccc2)c(C(=O)OCC)c1N
|
892,396
|
N#Cc1nc(-c2cccs2)oc1N1CCOCC1
|
892,445
|
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CC1CCCCC1
|
892,464
|
N#Cc1nc(-c2cccs2)oc1NCc1ccco1
|
892,982
|
Cc1cc(C)c(C#N)c(N2CCCC2)n1
|
893,088
|
O=C(c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1)N1CCCCC1
|
893,444
|
CCCn1c(CCC(=O)O)ccc1-c1ccc(OC)cc1
|
893,547
|
Cc1cccc(Nc2nc(N)nc(CN3CCC(C)CC3)n2)c1C
|
893,621
|
O=C(O)CCc1ccc(-c2ccc(F)cc2)n1Cc1ccco1
|
893,693
|
CCCn1c(CCC(=O)O)ccc1-c1ccc(F)cc1
|
893,702
|
C=CCn1c(CCC(=O)O)ccc1-c1ccc(OC)cc1
|
893,940
|
O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1Cc1ccco1
|
894,015
|
CCCC(=O)NC1C2CC3CC(C2)CC1C3
|
894,128
|
C=CCn1c(CCC(=O)O)ccc1-c1ccccc1
|
894,144
|
O=C(O)CCc1ccc(-c2ccc(F)cc2)n1CCC(=O)O
|
894,226
|
CC(C)Cn1c(CCC(=O)O)ccc1-c1cccs1
|
894,312
|
O=C(O)CCc1ccc(-c2cccs2)n1Cc1ccco1
|
894,384
|
O=C1NC(=O)c2cc(NC(=O)C3CCCCC3)ccc21
|
894,399
|
COc1ccc(-c2ccc(CCC(=O)O)n2C(C)C)cc1
|
894,447
|
COc1ccc(Br)cc1C(=O)Nc1ccc(O)cc1
|
895,359
|
CCCc1nnc(SCc2ccc(C(=O)OC)o2)n1N
|
895,975
|
COC(=O)c1cc(NC(=O)C2CC2)cc(C(=O)OC)c1
|
896,090
|
COC(=O)c1c(NC(=O)c2ccoc2C)sc2c1CCC2
|
898,280
|
COC(=O)c1c(NC(=O)c2ccc(C)o2)sc2c1CCCCC2
|
898,956
|
CCOC(=O)c1c(NC(=O)c2ccoc2C)sc2c1CCC2
|
899,019
|
CN(C)CCNC(=O)c1cc2ccccc2oc1=O
|
899,250
|
CC(=O)Nc1nc(CC(C)C)cc2c1c(=O)oc1ccccc12
|
905,708
|
Cc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(C)cc2)cc1
|
906,996
|
COC(=O)Cc1c(C)c2ccc(OCC(C)=O)c(C)c2oc1=O
|
907,669
|
C=C(C)COc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1C
|
910,585
|
CN(C)c1ccc(/C=C/c2cc[n+]([O-])cc2)cc1
|
913,777
|
COc1ccc(-c2ccc(-c3noc(-c4ccco4)n3)c(OC)n2)cc1
|
913,801
|
COc1nc(-c2ccccc2)ccc1-c1noc(-c2cccs2)n1
|
913,865
|
CCOc1nc(-c2ccc(OC)cc2)ccc1-c1noc(C)n1
|
920,276
|
CC(C)n1c(Nc2ccccc2)nc2ccccc21
|
921,199
|
Cc1ccc(-n2c(C)c3c(C)nnc(C)c3c2C)cc1
|
924,639
|
O=C(NC1=NCCS1)c1ccc(-c2ccc(Cl)cc2)o1
|
925,441
|
Cc1ccc(C)c(C(=O)NC2CC(C)(C)NC(C)(C)C2)c1
|
928,003
|
O=C(Cc1ccc2cccnc2c1)c1ccc(O)cc1O
|
929,209
|
c1ccc2c3c([nH]c2c1)[C@@H]1[C@H]2CC[C@H]([C@H]4CCCN[C@H]42)N1CC3
|
930,113
|
Cc1ccccc1-n1nc(C(=O)O)c(C)c(C#N)c1=O
|
930,735
|
O=c1cc(-c2ccccc2)[nH]c2nc3ccccc3n12
|
933,257
|
CCCc1c(C)c2ccc(OCC(C)=O)cc2oc1=O
|
933,785
|
CC[C@H](CO)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1
|
934,102
|
Cc1csc2nc3ccccc3c(=O)n12
|
934,582
|
O=C(O)CCc1ccc(-c2ccccc2)n1NC(=O)c1ccco1
|
935,115
|
COc1cc(C(=O)Nc2cccc3ncccc23)cc(OC)c1OC
|
935,137
|
CNC(=O)c1cc2ccc(OC)cc2oc1=O
|
935,150
|
COc1ccc2cc(C(=O)NC3CCCCC3)c(=O)oc2c1
|
935,199
|
CCc1ccccc1NS(=O)(=O)c1cc(C)ccc1OC
|
935,338
|
COc1ccc(OCC(=O)Nc2ccccc2OC(F)F)cc1
|
936,318
|
CCCc1nc2ccccc2n2cc3c(=O)n(C)c(=O)n(C)c3c12
|
936,550
|
CCc1cc(=O)oc2cc(OCC(=O)O)c(Cl)cc12
|
936,608
|
C=CCn1c(O)c(/C(CC)=N/Cc2cccnc2)c(=O)[nH]c1=O
|
936,901
|
CCOC(=O)c1ccccc1N/C=C1\CCCC1=O
|
937,181
|
O=C(CN1C(=O)c2cccc3cccc1c23)Nc1cccnc1
|
937,296
|
C=CCn1c(O)c(/C(C)=N/CCN2CCOCC2)c(=O)[nH]c1=O
|
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