CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
666,375
|
N#Cc1cc2c(=O)n3ccccc3nc2n(CCCN2CCOCC2)c1=O
|
666,382
|
Cc1cc(OCc2nn[nH]n2)c2c(C)c(CC(=O)O)c(=O)oc2c1
|
666,384
|
COc1ccc(C2CC(=O)C3=C(C2)Nc2ncnn2C3c2ccccc2C)cc1
|
666,386
|
O=C(Cn1nc(Cl)nc1Cl)c1cc2ccccc2oc1=O
|
666,387
|
Cc1ccc2nc3c(cc2c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)C1CCCCN31
|
666,394
|
Cc1nn(-c2ccccc2)c2nc(N)c(C#N)c(-c3ccc(F)cc3)c12
|
666,409
|
Cn1c(=O)n(C)c2cc(CNc3ccc(N4CCOCC4)c(C(=O)O)c3)ccc21
|
666,410
|
Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(-c2cccc(Cl)c2)o1
|
666,423
|
CCOC(=O)N1CCN(c2ncnc3c2oc2nc(CC(C)C)c4c(c23)CCC4)CC1
|
666,440
|
Cc1ccc(-c2nn3c(-c4ccco4)nnc3c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
|
666,447
|
Cc1cccn2c(=O)c3c(nc12)N1CCC(Cc2ccccc2)CC1C1(C3)C(=O)N(C)C(=O)N(C)C1=O
|
666,450
|
Clc1ccc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c(Cl)c1
|
666,454
|
COc1ccc(F)cc1CN1CCN(c2cc(C)nc3c4c(C)cc(C)nc4nn23)CC1
|
666,459
|
Cc1c(CCC(=O)O)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12
|
666,465
|
COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cc3ccccc3o2)c1
|
666,470
|
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccc(Cl)cc2)c1=N
|
666,481
|
CC1(C)Cc2nc3oc4c(N(CCO)Cc5ccccc5)ncnc4c3cc2CO1
|
666,486
|
N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(Cl)cc1
|
666,492
|
Cc1nn2c(NCCCN3CCOCC3)c3c(nc2c1-c1ccccc1)CCC3
|
666,495
|
COCCN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1ccccc1OC
|
666,500
|
Cc1cc(C)c2c(n1)nn1c(N3CCOCC3)cc(C)nc21
|
666,504
|
Cc1nc2n(n1)C(c1ccccc1)C1=C(CC(c3ccco3)CC1=O)N2
|
666,526
|
COc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)ccc1OCC(N)=O
|
666,533
|
O=[n+]1cc(-c2cc3ccccc3o2)n([O-])c2c1CCCC2
|
666,542
|
CCOC(=O)c1oc2nc(C)c3c(c2c1N)CC(C)(C)OC3
|
666,578
|
Cc1cc(-c2ccccc2C(=O)O)on1
|
666,585
|
CCC(C(=O)N1CCc2cc(OC)c(OC)cc2C1)c1ccccc1
|
666,593
|
Cc1cc(Nc2ccccc2N2CCOCC2)n2ncnc2n1
|
666,595
|
CCCC1C(C#N)=C(N)Oc2cc(C)n(C)c(=O)c21
|
666,600
|
Cc1nn2c(N3CCCC3)cc(C(C)C)nc2c1-c1ccccc1
|
666,603
|
Cc1nn(-c2ccc(F)cc2)c2nc(N)c(C#N)c(-c3cccs3)c12
|
666,618
|
CCCc1nc2oc3c(N4CCNCC4)ncnc3c2c2c1CCCC2
|
666,619
|
COc1ccc2c(c1)[nH]c1c(=O)n(CCc3cnc[nH]3)cnc12
|
666,630
|
COc1ccc(C)cc1NC(=O)CSc1nnc(COc2ccccc2)n1Cc1ccco1
|
666,637
|
c1ccc(Cc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1
|
666,640
|
Cc1ccc2nc3c(cc(C#N)c(=O)n3CC3CCCO3)c(=O)n2c1
|
666,647
|
COCCOC(=O)c1c(C)n(C)c2ccc(OC(=O)C3CC3)cc12
|
666,651
|
Cc1cccc(S(=O)(=O)c2c(N)n(Cc3ccco3)c3nc4ccccc4nc23)c1
|
666,665
|
COc1cccc(CNc2nc3nc(C)cc(C)n3n2)c1
|
666,672
|
O=c1oc2cc(OCc3nn[nH]n3)ccc2c2c1CCCC2
|
666,683
|
Cc1ccc(C)c(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCC2)c1
|
666,684
|
Cc1cc(=O)oc2cc(OCC3CC(c4ccc(N(C)C)cc4)=NO3)ccc12
|
666,691
|
CCOc1ccc(CN2CCN(c3cc(C)nc4c5c(C)cc(C)nc5nn34)CC2)cc1
|
666,694
|
Cc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=O)c3ccncc3)cc2c1
|
666,696
|
COc1ccccc1-c1nnc2sc(-c3cc4ccccc4o3)nn12
|
666,697
|
COc1ccc(C2CC(=O)C3=C(C2)Nc2ncnn2C3c2ccccc2C)c(OC)c1
|
666,699
|
Cc1ccc2nc3c(cc(C#N)c(=O)n3CCN3CCOCC3)c(=O)n2c1
|
666,700
|
COC(=O)Cc1c(C)c2c(OCc3nn[nH]n3)cc(C)cc2oc1=O
|
666,702
|
O=C1NC(=O)C2(Cc3ccccc3N3CCCC32)C(=O)N1c1ccccc1
|
666,706
|
COCCN1CCn2c(nc3cc(NC(=O)NC4CCCCC4)ccc32)C1
|
666,710
|
COc1cccc(N2CCN(Cc3nc(N)nc(Nc4ccccc4)n3)CC2)c1
|
666,721
|
Cc1cc2c(c(=O)n1C)C(Cc1ccccc1)C(C#N)=C(N)O2
|
666,730
|
CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)CC1
|
666,731
|
CC1CCN2c3nc4ccccn4c(=O)c3CC3(C(=O)N(C)C(=O)N(C)C3=O)C2C1
|
666,743
|
Cc1cc(C(F)(F)F)nc(SCc2ccc(C(=O)O)o2)n1
|
666,759
|
CCCc1cc(N2CCCC2)n2nc(C)c(-c3ccccc3)c2n1
|
666,762
|
Cc1cccn2c(=O)c3cc(C#N)c(=O)n(Cc4cccnc4)c3nc12
|
666,781
|
COc1cccc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)CC2CCCO2)c1
|
666,785
|
c1ccc2c(-c3nc4ncccc4o3)cccc2c1
|
666,789
|
COc1ccc(-c2cc3ccc(OCc4nn[nH]n4)cc3oc2=O)cc1OC
|
666,796
|
CCSc1nc2n(n1)C(c1cccc(F)c1)C1=C(CCCC1=O)N2
|
666,807
|
Cc1cc(C)c2c(n1)nn1c(N3CCN(c4cccc(Cl)c4)CC3)cc(C)nc21
|
666,811
|
Cc1cc(C)c2c(n1)nn1c(NCCCN(C)C)cc(C)nc21
|
666,829
|
Cc1c(OCc2nn[nH]n2)ccc2c3c(c(=O)oc12)CCC(C)C3
|
666,833
|
CCCCCCn1c(N2CCN(Cc3ccccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C
|
666,840
|
CCN(CC)c1nc2ccccc2nc1C(C#N)C(=O)NCCc1ccccc1
|
666,845
|
Cc1cc(C)c2c(n1)nn1c(N3CCN(c4ccccc4)CC3)cc(C)nc21
|
666,858
|
COc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)cc1OC
|
666,876
|
CCCCc1c(C)c2ccc(OCC(C)=O)cc2oc1=O
|
666,878
|
Cc1cc2c(c(=O)n1CC1CCCO1)C(c1ccco1)C(C#N)=C(N)O2
|
666,886
|
Cc1nn2c(N3CCN(c4ccccn4)CC3)cc(C(C)C)nc2c1-c1ccccc1
|
666,909
|
Cc1ccc2oc(=O)cc(CN3CCC(C)CC3)c2c1
|
666,911
|
Cc1c(OCc2nn[nH]n2)ccc2c3c(c(=O)oc12)CCCC3
|
666,918
|
CSCCC1NC2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12
|
666,928
|
CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccncc1
|
666,934
|
Cc1nn2c3c(cnc2c1-c1ccc(Cl)cc1)C(=O)CC(c1ccco1)C3
|
666,939
|
Cc1cc(N2CCCCC2)n2ncc(-c3ccc(Cl)cc3)c2n1
|
666,951
|
Cc1cc(N2CCc3ccccc32)n2ncnc2n1
|
666,953
|
COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccc(C)cc2)cc1OC
|
666,957
|
Cc1ccc(S(=O)(=O)N(C)Cc2cc3ccccc3[nH]c2=O)cc1
|
666,960
|
Cc1nc(Cl)sc1C(=O)O
|
666,961
|
C=CCN1CC(c2nc3ccccc3n2CCOc2ccccc2)CC1=O
|
666,969
|
Cc1cc2oc(=O)c3c(c2cc1OCc1nn[nH]n1)CCCC3
|
666,970
|
Fc1ccc(-c2nnc3sc(-c4ccc5c(c4)OCO5)nn23)cc1
|
666,971
|
CSc1nsc(SCC(=O)Nc2ccccn2)n1
|
666,979
|
N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2cccnc2)c1=O
|
667,002
|
Cc1cc(OCc2nn[nH]n2)c2c3c(c(=O)oc2c1)CCC3
|
667,011
|
COc1ccc2c(c1)c1ncn(CCN3CCCC3)c(=O)c1n2C
|
667,019
|
CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=NC21CCCCC1
|
667,029
|
Cc1cc(OCc2nn[nH]n2)c2c(-c3ccccc3)cc(=O)oc2c1
|
667,050
|
O=C1CCCC2=C1C(c1cccs1)n1nc(SCc3ccccc3)nc1N2
|
667,067
|
CN1CCN(Cc2nc3c([nH]2)c(=O)[nH]c(=O)n3C)CC1
|
667,088
|
COc1ccc(CN2CCN(c3cc(C)nc4c5c(C)cc(C)nc5nn34)CC2)cc1F
|
667,101
|
COc1ccccc1C1C(C(=O)NCc2ccccc2)=C(C)Nc2ncnn21
|
667,108
|
COc1ccc(-c2oc3ncnc(NCCCN4CCOCC4)c3c2-c2ccc(OC)cc2)cc1
|
667,110
|
Cc1cc2nc(NC3=NCN(Cc4cccnc4)CN3)nc(C)c2cc1C
|
667,115
|
Nc1c(C(=O)Nc2ccccc2)sc2nc(-c3ccco3)ccc12
|
667,116
|
CCCc1nc2oc(C(=O)OCC)c(N)c2c2c1COC(C)(C)C2
|
667,128
|
Cc1cccn2c(=O)c3cc(C#N)c(=O)n(CCCN4CCOCC4)c3nc12
|
667,138
|
COc1ccc(C2=NOC(Cn3c(=O)cc(C)c4ccccc43)C2)cc1
|
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