CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
649,622
|
CCOC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3
|
649,624
|
CCn1c(=N)c(C(N)=O)cc2c(=O)n3cccc(C)c3nc21
|
649,646
|
O=C(Cc1ccccc1)Nc1ccc2oc(-c3ccncc3)nc2c1
|
649,672
|
CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)c3cnccn3)cc2c1
|
649,680
|
COc1ccccc1N1CCN(C(=O)CSc2ncccc2-c2nc3ccccc3[nH]2)CC1
|
649,681
|
COc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=O)NCc3ccccc3)cc2c1
|
649,691
|
CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)NC1CCCCC1
|
649,697
|
Cc1cccc2cc3c(N)c(C#N)sc3nc12
|
649,709
|
COc1ccc(-c2cc3nc4c(c(N5CCC6(CC5)OCCO6)n3n2)CCCC4)cc1
|
649,722
|
O=C(NC1CCCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)CC1CCCO1
|
649,726
|
CCOc1cc(-c2nc3cc(C)ccn3c2NCC2CCCO2)ccc1O
|
649,727
|
O=c1[nH]c2cc3c(cc2cc1C(c1nnnn1C1CCCCC1)N1CCSCC1)OCCO3
|
649,748
|
Cc1ccc(-c2nnn(CC(=O)NCC3COCCO3)n2)o1
|
649,765
|
CCOc1ccc2nc(SCC#N)c(C#N)cc2c1
|
649,775
|
N#CCCn1c2ccccc2c2nc3ccccc3nc21
|
649,782
|
CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C#N)=C(SCC(=O)Nc2cccc(C)c2C)N1
|
649,783
|
O=C1NC(c2ccncc2)Nc2ccccc21
|
649,785
|
COCCn1nnnc1C(c1cc2cc(C)ccc2[nH]c1=O)N1CCCCCC1
|
649,789
|
CCOc1ccccc1C1C(C(=O)OC)=CN(C)C=C1C(=O)OC
|
649,795
|
CCCc1nnc(NC(=O)Cn2c(=O)sc3ccccc32)s1
|
649,805
|
COCCn1nnnc1C(c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1
|
649,862
|
CC(C(=O)NCC1CCCO1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(F)c1
|
649,866
|
COC(=O)Cn1c(=O)cnc2ccccc21
|
649,869
|
COC(=O)c1ccccc1NC(=O)c1cc2sccc2n1C
|
649,893
|
Cc1ccc(C(=O)COC(=O)CCc2nc3ccccc3[nH]c2=O)cc1C
|
649,900
|
COc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)NCc3ccccc3)cc2c1
|
649,906
|
N#Cc1c(N)nc2c(c1-c1ccc3c(c1)OCO3)CCCCCC2
|
649,915
|
Fc1cccc(-c2cc3nc4c(c(N5CCC6(CC5)OCCO6)n3n2)CCCC4)c1
|
649,918
|
COc1cc2cc(CN(Cc3nnnn3C3CCCC3)C3CCCC3)c(=O)[nH]c2cc1OC
|
649,961
|
C=CCNc1nnc(SCC(=O)N2CCCCC2)c2ccccc12
|
649,963
|
COc1ccc2nc(N3CCCC3)c(C#N)cc2c1
|
649,971
|
CNc1nnc(-c2ccncc2)s1
|
649,978
|
COc1ccccc1-c1c(C)c(C)nc(N)c1C#N
|
649,996
|
CCN(CC)c1ccc2cc(C(=O)Nc3ccc(-n4cnnn4)c(OC)c3)c(=O)oc2c1
|
650,010
|
Cc1cc(NCCN(C)C)n2nc(-c3cccs3)cc2n1
|
650,016
|
COc1ccc2nc(SCC(=O)N3CCCCCC3)c(C#N)cc2c1
|
650,028
|
CC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
|
650,040
|
COc1ccc(C2NC(=O)NC3=C2CCc2ccccc23)cc1
|
650,048
|
Cc1ccc2[nH]c(=O)c(CN(CCO)Cc3nnnn3CCc3ccccc3)cc2c1
|
650,076
|
Cc1cc(-c2ccccc2)nc2cc(C(=O)NCCCn3ccnc3)nn12
|
650,077
|
N#Cc1cc2cc3c(cc2nc1SCC(=O)OC1CCCCC1)OCO3
|
650,092
|
CCC(c1nnnn1Cc1ccccc1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)CC1CCCO1
|
650,124
|
Cc1cc(C)c2[nH]c(=O)c(CN(CC3CCCO3)C(=O)C3CCCO3)cc2c1
|
650,197
|
COc1ccccc1NC(=O)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
|
650,199
|
COc1ccc2[nH]c(=O)c(CN(C3CCCCC3)C(c3nnnn3Cc3ccco3)C(C)C)cc2c1
|
650,201
|
CS(=O)(=O)N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CCCCC1
|
650,218
|
Oc1ccc(-c2nc3ccccn3c2NCc2ccc3c(c2)OCO3)cc1
|
650,225
|
CCCC(C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N
|
650,260
|
O=c1[nH]c2cc(Cl)cc(Cl)c2[nH]c1=O
|
650,268
|
CCC(C)(C)n1nnnc1C(c1cc2cccc(C)c2[nH]c1=O)N1CCCC1
|
650,277
|
CC1(C)NC(=O)N(CC(O)CN2CCCCC2)C1=O
|
650,321
|
c1ccc(-c2nc3nonc3c3nc4ccccc4n23)cc1
|
650,323
|
CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1
|
650,344
|
COC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)Nc2ccc(F)cc2)c1C
|
650,372
|
O=C(Nc1ccc2oc(=O)ccc2c1)c1cccnc1
|
650,383
|
COc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N(C)C3CCCCC3)cc2c1
|
650,393
|
O=C1NC(c2ccc3c(c2)OCO3)Nc2ccccc21
|
650,405
|
COCc1cc(C)n(CC(=O)NC(C)c2ccccc2)c(=O)c1C#N
|
650,408
|
Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1cccs1
|
650,431
|
CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)CCc1ccc(OC)cc1
|
650,437
|
COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O
|
650,445
|
COc1ccc2nc(N3CCC(O)CC3)c(C#N)cc2c1
|
650,462
|
Cn1c(=O)c(NCCO)c2c3c(cccc31)C(=O)c1ccccc1-2
|
650,479
|
CCOC(=O)CSc1nc2cc(OCC)ccc2cc1C#N
|
650,481
|
CCC(c1nnnn1Cc1ccc(F)cc1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
|
650,484
|
CC(C)C(c1nnnn1Cc1ccccc1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
|
650,489
|
Cc1ccc(S(=O)(=O)N2CCCC(NC(=O)N3CCN(c4ccccc4)CC3)C2)cc1
|
650,493
|
CCCC(C(=O)NCc1ccc(OC)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N
|
650,496
|
Cc1oc(C)c(C(N)=O)c1C(N)=O
|
650,512
|
Cc1cccc(C)c1OCC(=O)Nc1ncn[nH]1
|
650,513
|
Cc1ccc(-c2nsc3c(N4CCN(C(=O)c5ccco5)CC4)ncnc23)cc1
|
650,517
|
CCC(c1nnnn1C(C)(C)CC)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O
|
650,521
|
Cc1nn2c3ccccc3nc2c2ccccc12
|
650,550
|
COc1ccc(-c2nsc3c(N4CCCC4)ncnc23)cc1
|
650,554
|
COc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)cc1
|
650,568
|
c1csc(-c2nnc(-c3ccc(N4CCOCC4)cc3)o2)c1
|
650,583
|
Cc1cc(C)c(NC2=NCC(=O)N2C2CCCCC2)c(C)c1
|
650,600
|
CCOc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)N3CCN(C)CC3)cc2c1
|
650,602
|
CCOc1ccc2[nH]c(=O)c(CN(CCOC)C(=O)N3CCOCC3)cc2c1
|
650,605
|
CCN1CCN(C(c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C(C)(C)CC)CC1
|
650,610
|
Cc1ccc2cc(C(c3nnnn3C(C)(C)C)N3CCCC3)c(=O)[nH]c2c1C
|
650,625
|
O=C(O)c1cc(-c2ccncc2)nc2ccc(F)cc12
|
650,679
|
Cc1ccc(-c2nsc3c(N4CCC(C(N)=O)CC4)ncnc23)cc1
|
650,689
|
COc1ccccc1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
|
650,704
|
CCOC(=O)c1cccc(S(=O)(=O)N(CCO)Cc2cc3cc(OC)ccc3[nH]c2=O)c1
|
650,713
|
COc1cc(C2C3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC(C)C
|
650,714
|
COCCNC(=O)C(c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)cc(C)c1
|
650,729
|
CCc1c(C)c(C#N)c2nc3ccccc3n2c1N(C)C
|
650,739
|
CCc1ccc2nc(N3CCN(C)CC3)c(C#N)cc2c1
|
650,753
|
Cc1nc(NC(=O)c2ccco2)sc1C(=O)Nc1ccc(Br)cc1
|
650,765
|
Cc1ccc(C(C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)o1
|
650,767
|
CCN1C(=O)C2C(c3ccc(O)c(OC)c3)NC(C)(C(=O)OC)C2C1=O
|
650,771
|
CCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1cc(C)ccc1C
|
650,809
|
Cn1c(NCCCO)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
|
650,811
|
O=c1oc2ccc3ccccc3c2cc1-c1nnc(-c2ccccc2)o1
|
650,844
|
COCCNC(=O)C(c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1
|
650,848
|
Cc1cc(=O)n2c(-c3ccccc3C)n[nH]c2n1
|
650,856
|
CCOC(=O)c1c(NC(=O)c2cccs2)sc(C)c1C
|
650,870
|
CC(C)n1c(N2CCN(C(=O)N3CCCCC3)CC2)nc2ccccc21
|
650,877
|
CCOc1ccc2nc3c(cc2c1)CN(CCCO)/C(=N/CCOC)S3
|
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