CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
664,146
|
C=CCn1c(-c2cccs2)nc2nc3ccccc3nc21
|
664,150
|
CCC(C)n1c(-c2cccs2)nc2nc3ccccc3nc21
|
664,159
|
COc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCCC2)cc1
|
664,162
|
COc1ccc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)c(OC)c1
|
664,166
|
COc1ccc(CCCc2nnc(SCC(=O)Nc3ncc(C)s3)o2)cc1
|
664,168
|
CN(C)CCCNc1oc(-c2cccc(Cl)c2)nc1C#N
|
664,172
|
C=CCn1c(-c2ccccc2)nc2nc3ccccc3nc21
|
664,176
|
COC(=O)[C@H](C)NC(=O)Nc1ccc(C)c(C)c1
|
664,177
|
Cc1nnc2sc(-c3ccc(-c4ccc(Cl)c(C(F)(F)F)c4)o3)nn12
|
664,180
|
CCCn1nc(NC(=O)c2ccco2)c2cc3ccc(C)cc3nc21
|
664,183
|
CC(C)c1nnc(NC(=O)CCC(=O)NCc2ccc3c(c2)OCO3)s1
|
664,186
|
CCCn1/c(=N/C(C)=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21
|
664,196
|
C=CCNc1ncnc2c1[nH]c1ccc(C)cc12
|
664,201
|
COCCn1c(-c2ccco2)nc2nc3ccccc3nc21
|
664,205
|
Cc1nc2c(c(=O)n1CCC(C)C)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2
|
664,210
|
COc1ccc(CCn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4cccc(C)c4nc32)cc1
|
664,211
|
COc1ccc(-c2ccc(-c3noc(-c4ccncc4)n3)c(OC)n2)cc1
|
664,218
|
COCCCN1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O
|
664,227
|
CCN(CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cccnc1
|
664,229
|
COCCCN1CN(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21
|
664,237
|
COc1cc2c(cc1OC)-c1cc(NC3CCCCC3)nc(=O)n1CC2
|
664,239
|
COCCn1c(=N)c(C(=O)NCCc2ccc(OC)cc2)cc2c(=O)n3cccc(C)c3nc21
|
664,242
|
COCCCn1c(-c2ccc(OC)cc2)nc2nc3ccccc3nc21
|
664,244
|
Cc1coc(C)c1C(=O)CC1(O)C(=O)Nc2cc(Cl)cc(Cl)c21
|
664,247
|
CCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1cccs1
|
664,248
|
COc1ccc(Nc2ncc3c(n2)CC(c2ccccc2)CC3=O)cc1
|
664,254
|
CCCCOCCCn1c(-c2ccco2)nc2nc3ccccc3nc21
|
664,257
|
CCc1ccc2nc(NC3=NCN(CCN4CCOCC4)CN3)nc(C)c2c1
|
664,260
|
COc1ccccc1-c1nc(C#N)c(N2CCN(Cc3ccccc3)CC2)o1
|
664,284
|
CCN1CCCC1CNc1ncnc2c1[nH]c1ccc(F)cc12
|
664,286
|
COc1cc2c(cc1OC)-c1cc(NC3CC3)nc(=O)n1CC2
|
664,289
|
COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2cc(OC)ccc2OC)cc1
|
664,292
|
CCN1c2ccccc2-c2nc3ccccc3n2C1c1ccncc1
|
664,307
|
CCCCCn1/c(=N/C(C)=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21
|
664,308
|
COc1ccc(-c2nc(C#N)c(N3CCOCC3)o2)cc1OC
|
664,311
|
CCN1c2ccccc2-c2nc3ccccc3n2C1c1ccccn1
|
664,316
|
O=C(CC1(O)C(=O)Nc2cc(Cl)cc(Cl)c21)c1ccccc1O
|
664,320
|
CC(C)OCCCN1CN(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
|
664,328
|
N#Cc1nc(-c2cccc3ccccc23)oc1N1CCCCC1
|
664,331
|
O=C1CCCC2=C1C1(CCCC1)N=C(Nc1nc3ccccc3o1)N2
|
664,334
|
O=C1CC(c2ccc(F)cc2)Cc2nc(N3CCc4ccccc43)ncc21
|
664,336
|
Cc1cc(=O)oc(C)c1C(=O)Nc1cnc2ccccc2c1
|
664,338
|
COc1ccc(CCNc2oc(-c3ccccc3OC)nc2C#N)cc1OC
|
664,345
|
C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCN(C)C
|
664,350
|
CC(C)Cn1c(-c2cccs2)nc2nc3ccccc3nc21
|
664,354
|
CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1ccccc1OC
|
664,369
|
COc1ccc(-c2ccc(-c3noc(C(C)C)n3)c(OC)n2)cc1
|
664,373
|
C=CCNc1ncnc2c1[nH]c1ccccc12
|
664,380
|
COc1ccccc1-c1nc(C#N)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)o1
|
664,381
|
COc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCC(C)CC2)cc1
|
664,382
|
N=c1c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1
|
664,389
|
CCCCn1c2nc3ccccc3nc2c2c(=O)n(CCC)cnc21
|
664,390
|
N=c1c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1CC1CCCO1
|
664,406
|
COCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1ccccc1
|
664,429
|
COc1ccc(CCNc2oc(-c3ccccc3OC)nc2C#N)cc1
|
664,432
|
Cc1cccn2c(=O)c3cc(C(=O)NC(C)C)c(=N)n(Cc4ccncc4)c3nc12
|
664,437
|
C=CCn1c(N)c(C(=O)OC(C)CC)c2nc3ccccc3nc21
|
664,440
|
CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccco2)/c1=N/C(=O)c1cccnc1
|
664,445
|
CCC(C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccccc1OC
|
664,448
|
Cc1nc(NCc2ccco2)c(C#N)c2c1COC(C)(C)C2
|
664,455
|
CC(C)n1/c(=N/C(=O)c2ccco2)c(C#N)cc2c(=O)n3ccccc3cc21
|
664,462
|
COc1nc(-c2ccccc2)ccc1-c1noc(-c2ccccc2F)n1
|
664,465
|
COc1ccc(C2=NOC(Cn3c(Cc4ccc(Cl)cc4)nc4c3c(=O)n(C)c(=O)n4C)C2)cc1
|
664,468
|
Cc1cccc2cc3c(NC(=O)CC(C)C)nn(C)c3nc12
|
664,469
|
COc1ccccc1-c1nc(C#N)c(N2CCC(Cc3ccccc3)CC2)o1
|
664,470
|
C=CCNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1
|
664,471
|
CCOc1ccccc1C(=O)N(C)Cc1cc2cc(OC)ccc2[nH]c1=O
|
664,477
|
Cn1c(=O)c2c(-c3ccccc3)n(Cc3ccccn3)cc2n(C)c1=O
|
664,480
|
COc1ccc2[nH]c(=O)c(CN(C)C(=O)C3CCCCC3)cc2c1
|
664,482
|
COc1ccc(-c2ccc(-c3noc(-c4cccs4)n3)c(OC)n2)cc1
|
664,496
|
Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2Cc2ccccn2)cc1
|
664,497
|
CCC(=O)Nc1nn(C)c2nc3c(C)cccc3cc12
|
664,499
|
COc1ccc(-c2ccc(-c3noc(-c4ccccc4C)n3)c(OC)n2)cc1
|
664,501
|
CCOC(=O)Nc1c(C(=O)OC)[nH]c2cc(OC)ccc12
|
664,508
|
COc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCC(C)C2)cc1
|
664,510
|
CNc1oc(-c2cccc3ccccc23)nc1C#N
|
664,512
|
COc1ccc(Cn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1OC
|
664,517
|
Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C=CN2[C@@H]3C(=O)c2ccco2)cc1
|
664,527
|
CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nncn32)C1
|
664,528
|
CCCCN1CN(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
|
664,529
|
CC1CN(c2oc(-c3ccco3)nc2C#N)CC(C)O1
|
664,531
|
COc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)c1OC
|
664,544
|
O=C(NC(NCCCN1CCOCC1)(C(F)(F)F)C(F)(F)F)C1CCCCC1
|
664,549
|
COc1ccc(F)cc1CN1CCN(C(=O)CCC(=O)Nc2nnc(C(C)C)s2)CC1
|
664,550
|
CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3csc(C)n3)c2)CC1
|
664,552
|
O=C(c1ccc(=O)oc1)N1CCCc2ccccc21
|
664,554
|
COc1ccc(C2NC3=C(CCC3)C3(C#N)C4(N=C(N)C23C#N)OCCO4)cc1
|
664,560
|
CN(C)c1oc(-c2ccc(OCc3ccccc3)cc2)nc1C#N
|
664,587
|
N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1NCc1ccco1
|
664,590
|
CC1CCCN(S(=O)(=O)c2cccc(-c3cn4cccnc4n3)c2)C1
|
664,591
|
CCOC(=O)C1CCN(c2ncnc3c2[nH]c2cccc(OC)c23)CC1
|
664,603
|
N#C[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2C2c3ccccc3C=CN21
|
664,605
|
CCN(CC)CCCNc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2
|
664,606
|
COc1ccc(CCn2c(=N)c(C(=O)N3CCN(C)CC3)cc3c(=O)n4ccccc4nc32)cc1
|
664,607
|
Fc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1ccco1)N2
|
664,613
|
CC1(c2ccncc2)Nc2ccccc2-c2nc3ccccc3n21
|
664,614
|
Clc1ccc2[nH]c3c(NCC4CCCO4)ncnc3c2c1
|
664,620
|
COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCOCC1
|
664,626
|
CC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2C2c3ccccc3C=CN21
|
664,638
|
CCOc1ccc2nc(NC3=NCN(Cc4ccco4)CN3)nc(C)c2c1
|
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