CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
650,881
|
Cc1ccc2nc(NC(=O)c3ccc(Cn4cc(Cl)cn4)o3)sc2c1
|
650,889
|
CCCCN(C(=O)c1ccco1)c1nnc(-c2cc(OC)c(OC)c(OC)c2)s1
|
650,893
|
COCCN(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1ccccn1
|
650,906
|
CCCC(c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2ccc(OC)cc2[nH]c1=O
|
650,914
|
O=C(CN1CCOCC1)Nc1c2c(nc3ccccc13)N(Cc1ccccc1)CC2.O=C(O)C(=O)O
|
650,942
|
Cc1c(CN2CCCCC2)c(O)n(CCCO)c(=O)c1C#N
|
650,957
|
CC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(CCc3ccccc3)C2C1
|
650,976
|
CCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OC)C(C)C2)C1c1ccc(OC)c(O)c1
|
650,988
|
CCc1nnc(NC(=O)CSc2nnc(-c3ccoc3C)n2-c2cccc(C)c2)s1
|
650,998
|
CC(=O)N(CCc1ccccc1C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
|
651,005
|
COCCn1nnnc1CN(Cc1cccnc1)Cc1cc2cc(OC)ccc2[nH]c1=O
|
651,023
|
Fc1cccc(-c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)c1
|
651,025
|
CCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cc(OC)ccc3OC)C2C1
|
651,065
|
CCOc1ccc2[nH]c(=O)c(CN(CCO)C(=O)c3ccc(Br)cc3)cc2c1
|
651,075
|
COc1ccccc1NC(=O)c1cc(Cl)ccc1NC(=O)c1ccco1
|
651,078
|
CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)Cc3nnnn3Cc3ccco3)cc2c1
|
651,082
|
Nc1cccc(-c2nc3ccc(N)cc3s2)c1
|
651,086
|
COc1ccc(-c2cc(C(F)F)nc(-n3nc(C)cc3C)n2)cc1
|
651,108
|
CSc1nnc(-c2cc3ccccc3cc2O)n1C
|
651,126
|
CCCC1C2CN(C(C)=O)CC=C2C(C#N)=C(N)C1(C#N)C#N
|
651,127
|
COc1cc2cc(C(c3nnnn3C3CCCC3)N3CCCCC3)c(=O)[nH]c2cc1OC
|
651,134
|
CC1(C(=O)N(CC(=O)NC2CCCC2)C2CCCC2)CC(=O)N=C2C=CC=CN21
|
651,141
|
CCOC(=O)C1CCN(c2nc3cc(OC)ccc3cc2C#N)CC1
|
651,173
|
COc1ccc2nc(NC3=NCN(CC4CCCO4)CN3)nc(C)c2c1
|
651,177
|
CCOC(=O)CSc1nc2cc(OC)ccc2cc1C#N
|
651,194
|
O=C(NCc1ccccc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)CC1CCCO1
|
651,201
|
CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3C(C)(C)CC)cc2c1
|
651,215
|
COc1ccc(NC(=O)N(CCN2CCCC2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1
|
651,216
|
O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)Cc1nnnn1Cc1ccco1)OCCO3
|
651,228
|
Cc1ccc(-c2cc(C(=O)O)n[nH]2)o1
|
651,234
|
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=O)N3CCCC3)cc2c1
|
651,236
|
CCC(C)(C)n1nnnc1C(c1cc2ccc(OC)cc2[nH]c1=O)N1CCc2ccccc2C1
|
651,240
|
COC(=O)c1ccc(-c2nc3ccc(C)cc3o2)cc1
|
651,250
|
Cc1cc2n(n1)C(c1cn(-c3ccccc3)nc1C)Nc1ccccc1-2
|
651,263
|
CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(Cc3ccccc3)C2C1
|
651,264
|
Cc1ccc2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccccc4)CC3)nc2c1
|
651,268
|
COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCC4CCCO4)c3n2)cc1
|
651,270
|
CC(=O)C1=C(O)C(=O)N(c2cc(C(C)(C)C)on2)C1c1ccc(Br)cc1
|
651,283
|
COc1ccc2nc(N3CCC(C)CC3)c(C#N)cc2c1
|
651,309
|
Cc1ccc2cc(C#N)c(SCC(=O)NCC3CCCO3)nc2c1
|
651,319
|
N#Cc1c(NCCO)nc(NCc2ccccc2)c2c1CCN(Cc1ccccc1)C2
|
651,327
|
COc1ccc2[nH]c(=O)c(CN(C(=O)NC3CCCCC3)C3CCCC3)cc2c1
|
651,335
|
O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1CC1CCCO1)C1CCCC1)OCO3
|
651,358
|
COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN5CCCC5C4)c3n2)cc1
|
651,382
|
Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)c1C
|
651,387
|
Cn1c(SCC(=O)N2CCc3ccccc32)nnc1C1CC1
|
651,389
|
Cc1ccc2nc(-c3ccc(SCC(=O)Nc4cc(C)on4)nc3)[nH]c2c1
|
651,412
|
Cc1cc(C)nc(N2CCCC(C(=O)NCCc3cccc(F)c3)C2)n1
|
651,422
|
CCCN1CCCc2cc(CN)ccc21.O=C(O)C(=O)O
|
651,435
|
COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CSc1ncc(-c2ccc(F)cc2)[nH]1
|
651,442
|
Cc1ccc2cc(C#N)c(SCC(=O)NCc3ccco3)nc2c1
|
651,450
|
COc1ccc(NC(=O)C[S+]([O-])CC(=O)NC2CCCc3ccccc32)cc1
|
651,452
|
CCn1c(=N)c(C(=O)NCc2cccnc2)cc2c(=O)n3cccc(C)c3nc21
|
651,453
|
O=C(NCc1ccc(F)cc1)C1CCN(C(=O)NCc2ccccc2)CC1
|
651,457
|
COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CCC(=O)Nc1cc(C)cc(C)c1
|
651,465
|
Cc1ccc(C)c2[nH]c(=O)c(CN(CCCN(C)C)C(=O)NCc3ccccc3)cc12
|
651,469
|
COc1cc2cc(CN(C(=O)Nc3ccccc3)C3CCCC3)c(=O)[nH]c2cc1OC
|
651,480
|
COc1ccc(CNC(=O)C(C)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1
|
651,486
|
CCOc1ccccc1-c1nc(-c2cc3ccc(C)cc3[nH]c2=O)no1
|
651,489
|
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccc(C)n1
|
651,494
|
Nc1c(C(=O)NC2CCCCC2)nsc1C(=O)OCC(=O)NC1CCCCC1
|
651,495
|
OC1CCN(c2c3c(nc4cc(-c5cccc(F)c5)nn24)CCCC3)CC1
|
651,515
|
COc1ccc(OC)c(NC(=O)C2C3C=CC(C3)C2C(=O)NCc2ccccn2)c1
|
651,529
|
C=CCn1c(=N)c(C(=O)OC)cc2c(=O)n3cccc(C)c3nc21
|
651,554
|
CCCCC(C(=O)NCCC(C)C)N(CCCN1CCOCC1)C(=O)c1snc(C(N)=O)c1N
|
651,562
|
CC(=O)c1cccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)CC2CCCO2)c1
|
651,572
|
COc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=O)Nc3ccccc3Cl)cc2c1
|
651,574
|
Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCOCC3)cc2c1
|
651,577
|
Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3cccnn23)c1
|
651,580
|
CCCNc1ncccc1C(N)=O
|
651,585
|
COC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3
|
651,586
|
Nc1c(C(=O)c2ccccc2)oc2ccc(Br)cc12
|
651,594
|
COc1cc(-c2nnc(-c3ccc(S(=O)(=O)c4ccccc4)cc3)o2)cc(OC)c1OC
|
651,595
|
COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cccs3)n2)cc1
|
651,596
|
CC(=O)Nc1nc2n(n1)C(c1ccc(Cl)cc1)C=C(C)N2
|
651,604
|
O=c1oc2ccccc2cc1-c1nnc(-c2cccc(Br)c2)o1
|
651,613
|
CCN(CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccccc1
|
651,615
|
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)c1=N
|
651,620
|
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCC1)c1ccco1
|
651,628
|
O=C(Nc1ncnc2sc3c(c12)CCCCC3)c1ccco1
|
651,638
|
CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1
|
651,645
|
CCOc1ccc2nc(-c3ccc(OC)c(OC)c3)cc(C(=O)O)c2c1
|
651,646
|
O=C(CN(CC1CCCO1)C(=O)CCC(=O)Nc1ccccn1)NCC1CCCO1
|
651,650
|
CCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccco3)c(OC)c2)nc2ccccc2c1=O
|
651,689
|
O=C(Nc1ccc(F)cc1)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
|
651,702
|
CCC(OC(=O)CCc1nc2ccccc2[nH]c1=O)C(=O)c1ccccc1
|
651,721
|
O=C(O)c1cccc(N2CCCC2)c1
|
651,727
|
O=C(NCCc1ccccc1)C1CCCN1C(=O)Nc1ccc(F)cc1
|
651,744
|
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=O)N3CCCC3)cc2c1
|
651,754
|
CCOCc1nnc(NS(C)(=O)=O)s1
|
651,756
|
COc1ccc2[nH]c(=O)c(-c3noc(-c4ccc(F)cc4)n3)cc2c1
|
651,757
|
CCC(C)(C)n1nnnc1C(c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCCC1
|
651,766
|
CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccs1
|
651,767
|
Cc1nc2ccc(N)cc2c(=O)n1Cc1ccc(Cl)cc1
|
651,794
|
CCOCCCNC(=O)CN1CCN(c2ccc(F)cc2)CC1.O=C(O)C(=O)O
|
651,807
|
Cc1c(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)oc2ccccc12
|
651,808
|
CCOC(=O)c1cc2sc(C)cc2n1CC(=O)N1CCc2ccccc21
|
651,809
|
CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(C)o2)C2=C(CCCC2=O)N1
|
651,810
|
COc1cccc(C(C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C2CC2)c1OC
|
651,812
|
CN1C(=O)c2cccc(NCCCN3C(=O)c4ccccc4C3=O)c2C1=O
|
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