CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
2,101,789
|
CCN(CC)C(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C
|
2,102,160
|
CCOC(=O)c1cc(-c2ccc(Cl)s2)nc2c1c(C)nn2C
|
2,102,259
|
O=C(CSc1nnc2ccccn12)NCCN1C(=O)CSC1=O
|
2,102,805
|
Cc1cccc(OCc2nnc(SCc3cc(=O)n4cc(Br)ccc4n3)o2)c1
|
2,102,980
|
Cc1ccc(OCCn2c(=O)cnc3ccccc32)cc1
|
2,103,362
|
CN(C)C(=O)CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1
|
2,103,678
|
CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CSc1nnnn1C
|
2,104,291
|
CC(=O)Nc1sc(C)c(C)c1CN1CCN(S(=O)(=O)c2ccccc2)CC1
|
2,104,695
|
O=S(=O)(Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3)c1cc(F)ccc1F
|
2,105,146
|
COc1ccc(-c2cc(C(=O)OCC(=O)N(C)C)c3ccccc3n2)cc1
|
2,105,608
|
COc1cccc(C(=O)NCC(=O)N2CCC(C)CC2)c1
|
2,106,091
|
CCOC(=O)Nc1ccc2c(CN3C(=O)NC4(CCCC4)C3=O)cc(=O)oc2c1
|
2,106,314
|
Cc1ccc(OCCC(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1
|
2,106,397
|
Cc1ccc(CNC(=O)CN2CCC(C(N)=O)CC2)cc1
|
2,106,450
|
CN1CCCN(C(=O)c2cc(=O)[nH]c3ccccc23)c2nc3ccccc3nc21
|
2,106,461
|
CN1CCCN(C(=O)Cc2c(Cl)cccc2Cl)c2nc3ccccc3nc21
|
2,106,737
|
COC(=O)CNC(=O)COC(=O)c1cc(Cl)cc(Cl)c1N
|
2,107,577
|
Cc1noc(C)c1COC(=O)c1cc2c3ccccc3n(C)c2s1
|
2,108,046
|
CCOC(=O)c1cnc2sc3c(n2c1=O)CCCC3
|
2,108,058
|
COc1ccc(NS(=O)(=O)c2ccc3oc(Nc4ccc5c(c4)OCCO5)nc3c2)cc1
|
2,108,139
|
CN(C)c1cccc(C(=O)NCC2(N(C)C)CCCCC2)c1
|
2,108,255
|
NS(=O)(=O)c1ccc(CCNc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)cc1
|
2,110,867
|
Cc1cc(C)nc(-n2nc(C)c3c(C(F)F)cc(C)nc32)n1
|
2,110,952
|
CCCCN1Cc2cc(C(=O)c3cc(F)ccc3O)cnc2NC1=O
|
2,112,373
|
O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3ccco3)cc(C(F)(F)F)c12
|
2,112,393
|
Cc1nn(CCc2nn[nH]n2)c2nc(C(F)(F)F)cc(C(F)(F)F)c12
|
2,112,794
|
O=C(NC1CC1)c1ccc(-c2nc3ccccc3s2)s1
|
2,113,113
|
C=CCn1c(=O)/c(=C/c2ccc(C)o2)s/c1=C(/C#N)C(=O)c1ccccc1
|
2,113,664
|
CCc1cc2c(SCC(=O)C(C#N)=C3N(C)c4ccccc4N3C)ncnc2s1
|
2,113,888
|
O=C(O)c1cc2c(s1)-c1ccccc1OC2
|
2,114,458
|
O=C(c1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2ccccc2)CC1
|
2,114,543
|
O=C(CSCc1nc2ccccc2[nH]1)N1CCN(c2ccc(F)cc2)CC1
|
2,114,786
|
O=c1ccc2ccc(OCc3nnc(-c4ccccc4Br)o3)cc2o1
|
2,115,268
|
O=C1c2ccccc2S(=O)(=O)N1Cc1nnc(-c2ccccc2Br)o1
|
2,116,211
|
Cc1ccc(O)c(C(=O)c2cnn(C(=O)Cc3csc(C)n3)c2)c1
|
2,116,215
|
COc1ccc(O)c(C(=O)c2cnn(C(=O)c3cc(C)oc3C)c2)c1
|
2,116,892
|
CC(=O)Nc1ccc(S(=O)(=O)c2c(N)n(CCN3CCOCC3)c3nc4ccccc4nc23)cc1
|
2,117,969
|
Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc2c(C)cc(=O)oc2c1
|
2,118,395
|
Cc1cc(C)n(-c2ccc(C(=O)Nc3sccc3C(N)=O)cc2)n1
|
2,119,318
|
CC(=O)N1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
|
2,119,654
|
CCn1c(=O)c(C(=O)CN2CCOCC2)c(N)n(Cc2ccccc2)c1=O
|
2,120,324
|
Cc1c(-c2ccccc2)sc(N)c1C(=O)N1CCOCC1
|
2,121,895
|
COc1ccccc1CCC(=O)Nc1nc2ccccc2[nH]1
|
2,122,162
|
Cc1noc(C)c1COC(=O)COc1ccc2c(C)cc(=O)oc2c1
|
2,122,736
|
Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)NCc3ccc4c(c3)OCO4)ccc12
|
2,123,716
|
Cc1noc2nc(-c3cccs3)cc(-c3nnc4n3CCCCC4)c12
|
2,123,807
|
COc1ccc(C(=O)Nc2cccc3c2C(=O)NC3=O)cc1S(=O)(=O)N1CCOCC1
|
2,123,860
|
CCn1c(CSc2nnc3ccccn23)nc2cc(C(=O)O)ccc21
|
2,124,742
|
O=C(Nc1nccs1)c1nc(-c2ccccc2)n(-c2ccccc2)n1
|
2,124,916
|
NC(=O)c1ccsc1NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
|
2,125,372
|
CCOC(=O)c1cc(-c2cccs2)nc2onc(C)c12
|
2,126,116
|
CCn1nc(C(=O)OCc2c(C)noc2C)c2ccccc2c1=O
|
2,127,084
|
Cc1ccc(-c2nc(C)sc2CC(=O)NCc2ccco2)cc1
|
2,127,619
|
COc1ccc2nc(NC(=O)c3cccc(OCc4c(C)noc4C)c3)sc2c1
|
2,128,054
|
O=C(c1cc2ccccc2o1)N1CCN(c2ccccc2Cl)CC1
|
2,128,293
|
CCOC(=O)Nc1ccc2c(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc(=O)oc2c1
|
2,130,720
|
Cc1cc(C)n(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)n1
|
2,133,449
|
Cc1ccc(NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)c(C)c1
|
2,133,620
|
CN(CCc1ccccn1)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
|
2,135,078
|
COc1ccc2[nH]c3c(=O)n(CCCCC(=O)N4CCC(C(N)=O)CC4)c(=S)[nH]c3c2c1
|
2,135,723
|
N=c1oc2c3c4c(cc2cc1C(=O)Nc1ccccc1)CCCN4CCC3
|
2,135,742
|
N#Cc1ccc(NC(=O)c2cc3cc4c5c(c3oc2=N)CCCN5CCC4)cc1
|
2,139,446
|
COc1ccc(OC)c(/C=c2\sc3nc(-c4cccs4)nn3c2=O)c1
|
2,141,383
|
NC(=O)c1oc2ccccc2c1NC(=O)c1nc2ccccc2s1
|
2,142,239
|
Cn1c(SCc2nc3ccccc3s2)nnc1-c1cccs1
|
2,143,534
|
CCCOc1ccc(/C=c2\sc3nc(-c4ccco4)nn3c2=O)cc1OCC
|
2,144,321
|
CCOc1ccc(/C=c2\sc3nc(-c4ccco4)nn3c2=O)cc1OCC
|
2,152,338
|
CCCCn1/c(=N/C(=O)c2ccco2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
|
2,152,384
|
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N/C(=O)C(C)(C)C
|
2,152,425
|
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(C)=O
|
2,152,426
|
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N/C(=O)C(C)(C)C
|
2,155,538
|
Cn1c(SCC(=O)N2CCCCCC2)nc2c([nH]c3ccccc32)c1=O
|
2,155,684
|
O=C(CSc1nnc(-c2ccccc2)o1)N1CCN(c2ccccc2)CC1
|
2,155,909
|
CCCn1/c(=N/C(=O)c2cccnc2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
|
2,155,914
|
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)/c1=N\C(=O)c1ccncc1
|
2,156,314
|
Cc1cc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2cccc(C(F)(F)F)c2)no1
|
2,158,287
|
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N/C(=O)c1ccncc1
|
2,158,293
|
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N/C(=O)c1cccnc1
|
2,158,304
|
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1cccnc1
|
2,158,355
|
COCCN(CCOC)C(=O)c1cc2c(=O)n3ccccc3nc2s1
|
2,160,609
|
COc1cccc(NC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)c1
|
2,161,188
|
Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1CCc1ccc(F)cc1
|
2,161,248
|
CCOc1ncccc1C(=O)Nc1ccc2c(C)cc(=O)oc2c1
|
2,161,627
|
CCSc1nnc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)s1
|
2,164,708
|
Cc1cc(NC(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)no1
|
2,164,709
|
COC(=O)c1ccccc1NC(=O)c1cnn2c(C(F)F)cc(C3CC3)nc12
|
2,183,797
|
Cc1noc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc4c(c3)OCO4)cc2)c1C
|
2,185,533
|
CC(=O)Nc1cccc(-c2nnc(SCC(=O)N3CCCCC3)n2C)c1
|
2,188,061
|
NC(=O)c1ccccc1N/C=C/C(=O)c1ccccc1
|
2,188,632
|
CN(C)c1ccc(N/C=C/C(=O)c2ccccc2)cc1
|
2,190,180
|
CC(=O)Nc1ccc(N/C=C/C(=O)C(C)(C)C)cc1
|
2,190,927
|
CN(C)c1ccc(N/C=C/C(=O)c2ccc(F)cc2)cc1
|
2,191,016
|
CCOC(=O)SC1=N/C(=C\c2ccc(N(C)C)cc2)C(=O)S1
|
2,192,108
|
O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1
|
2,193,059
|
O=C(Nc1ccc(C(F)(F)F)cc1Cl)c1ccc(Cn2cc(Br)cn2)o1
|
2,193,273
|
Cc1ccc(N2C(=O)c3cccc4c(N5CCN(C)CC5)ccc(c34)C2=O)c2cccnc12
|
2,193,330
|
Cc1ccc(C(=O)/C=C/Nc2ccccc2C(N)=O)o1
|
2,193,437
|
CCOc1ccc(Nc2nc(C)cc(C)c2C#N)cc1
|
2,194,569
|
CCCCS(=O)(=O)c1sc2nc(C)cc(C)c2c1N
|
2,196,577
|
COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCC(=O)N3CCOCC3)n2)cc1
|
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