CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
661,055
|
N#Cc1nc(-c2ccc(F)cc2)oc1N1CCCC1
|
661,062
|
N#Cc1nc(-c2cccs2)oc1NCCN1CCOCC1
|
661,063
|
N#CC(c1nc2ccccc2nc1N1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1
|
661,065
|
CNc1oc(-c2cccs2)nc1C#N
|
661,067
|
Cc1cc(=O)oc2cc(OCCSCCN3CCOCC3)ccc12
|
661,068
|
Cc1ccc(-n2ncc3c(NCCCOC(C)C)ncnc32)c(C)c1
|
661,087
|
N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1
|
661,088
|
COCCNc1oc(-c2ccc(Cl)cc2)nc1C#N
|
661,111
|
NC(=O)c1cc(-c2ccccc2)nc(N2CCCCCC2)n1
|
661,167
|
CSc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)c1C#N
|
661,174
|
CCCCOCCCn1c(N)c(C(=O)OCCOC)c2nc3ccccc3nc21
|
661,175
|
O=C(Nc1cccc2nsnc12)c1ccc(F)cc1
|
661,180
|
CC(C)c1cc(NCCCN2CCOCC2)n2c(nc3ccccc32)c1C#N
|
661,185
|
N#Cc1nc(-c2cccs2)oc1NCCc1ccccc1
|
661,188
|
CC1CN(c2oc(-c3cccs3)nc2C#N)CC(C)O1
|
661,203
|
CC1CCc2cccc3c2N1c1cc(C#N)c(C#N)cc1O3
|
661,204
|
N#Cc1nc(-c2cccs2)oc1NCc1ccc2c(c1)OCO2
|
661,217
|
N#Cc1nc(-c2cccs2)oc1NCc1ccccc1
|
661,221
|
CCC(=O)Nc1c(C#N)c2nc3ccccc3nc2n1-c1ccc(C)cc1
|
661,223
|
O=c1c2c3nc4ccccc4nc3n(CC3CCCO3)c2ncn1CCc1ccccc1
|
661,226
|
CC1(C)CC(NC(=O)c2coc(=O)c(Br)c2)CC(C)(C)N1
|
661,233
|
CN(C)c1oc(-c2cccs2)nc1C#N
|
661,234
|
CCC(=O)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1
|
661,235
|
COc1ccccc1Nc1ncnc2c1cnn2-c1cccc(C)c1
|
661,238
|
COCCn1c(=N)c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc21
|
661,250
|
CCC(C)NCC(=O)Nc1ccc(-c2nc3cc(NC(=O)CNC(C)CC)ccc3o2)cc1
|
661,252
|
C=C(C)CN1CCN(c2c(CCC#N)c(C)c(C#N)c3nc4ccccc4n23)CC1
|
661,256
|
N#Cc1nc(-c2ccccc2Cl)oc1N1CCCCC1
|
661,261
|
Cn1c(NC(=O)c2ccccc2NC(=O)c2ccco2)nc2ccccc21
|
661,263
|
COc1ccc(Nc2oc(-c3cccs3)nc2C#N)cc1
|
661,264
|
N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCCCC1
|
661,265
|
Cn1c(=N)c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc21
|
661,304
|
COCCCn1c2nc3ccccc3nc2c2c(=O)n(-c3ccccc3OC)cnc21
|
661,305
|
CC(C)(C)C1CCC2(CC1)C(C#N)=C(SCC(=O)Nc1ccccc1)NC(=O)C2C#N
|
661,312
|
COc1ccc(Br)cc1C1NC(=O)c2c(sc3c2CCN(C)C3)N1
|
661,328
|
Cn1c(=O)c2c(nc(Br)n2CCSc2ncccn2)n(C)c1=O
|
661,334
|
CN1c2ccccc2N(C)C1c1c(O)ccc2ccccc12
|
661,339
|
CCCCNCC(=O)Nc1ccc(-c2nc3cc(NC(=O)CNCCCC)ccc3o2)cc1
|
661,341
|
Cc1cc(N)c(-n2cc3c(=O)n(C)c(=O)n(C)c3c2)cc1C
|
661,343
|
CCCc1cc(-n2ccnc2C)n2c(nc3ccccc32)c1C#N
|
661,344
|
CCN(CC)C(=O)CSC1=C(C#N)C(c2ccco2)C(C(=O)OCCOC)=C(C)N1
|
661,357
|
C=CCOC(=O)C1=C(C)NC(SCC(=O)N(CC)CC)=C(C#N)C1c1ccco1
|
661,369
|
COC(=O)c1oc2ccc(Br)cc2c1NC(=O)c1ccccc1
|
661,376
|
N#Cc1nc(COc2ccccc2Cl)oc1NCc1ccc(F)cc1
|
661,382
|
OCCNc1nc(-c2ccccc2)c2ccccc2n1
|
661,387
|
Cn1c(CN2CCCCC2)c(C#N)c2ccccc21
|
661,397
|
COc1ccc2oc(C(=O)C3CC3)c(N)c2c1
|
661,399
|
CCOC(=O)N1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(C)cc2)CC1
|
661,408
|
O=C(Nc1cccc2nsnc12)C1CC(=O)N(c2ccccc2)C1
|
661,434
|
Cc1ccc(-c2ccccc2NC(=O)C2C3C=CC(C3)C2C(=O)O)o1
|
661,435
|
CC(C)Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1CCC2
|
661,450
|
CCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)COC)CC1
|
661,453
|
COCCOC(=O)C1=C(C)NC(SCC(=O)NC(C)(C)C)=C(C#N)C1c1ccco1
|
661,460
|
O=C(O)CC(NCc1ccco1)C(=O)OCC1CCCO1
|
661,462
|
CC(=O)/C(C#N)=C1\NC(=O)C(Cc2ccccc2)S1
|
661,467
|
Fc1ccccc1-c1nc(N2CCCCC2)c2ccccc2n1
|
661,492
|
COCCCn1c2nc3ccccc3nc2c2c(=O)n(-c3ccccc3OC)c(C)nc21
|
661,501
|
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@]21C(=O)N(CC(N)=O)c2ccccc21
|
661,502
|
O=C1c2ccccc2NC(c2ccc(F)cc2)N1Cc1ccco1
|
661,510
|
CCc1cccc(CC)c1N(COC)C(=O)Cn1nnc2ccccc21
|
661,517
|
Cc1ccc2nc(N3CCC(C(=O)O)CC3)nc(-c3ccccc3)c2c1
|
661,518
|
CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2cc1OC(=O)N1CCOCC1
|
661,519
|
CC(C)Cc1nc(N2CCN(C(=O)C(C)C)CC2)c(C#N)c2c1CCC2
|
661,522
|
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCN(Cc2ccccc2)CC1
|
661,524
|
CC(C)Cc1[nH]c(=O)c(C#N)c2c1CCC2
|
661,528
|
Cc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1
|
661,532
|
CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCC2(CC1)OCCO2)OCO3
|
661,536
|
COc1ccc(C2=CC(c3cccc(OC)c3)n3nnnc3N2)cc1
|
661,537
|
COCCNC(=O)c1c(N)n(CCC2=CCCCC2)c2nc3ccccc3nc12
|
661,540
|
CCCCOCCCn1c(N)c(C(=O)OC(C)COC)c2nc3ccccc3nc21
|
661,545
|
Cc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccco4)cc3n2)cc1
|
661,554
|
CCOC(=O)CSC1=C(C#N)C(c2ccc(OC)cc2)C2=C(CC(C)(C)CC2=O)N1
|
661,570
|
CC1(C)Cc2c(C#N)c(SCc3nc4ccccc4[nH]3)nc(N3CCOCC3)c2CO1
|
661,575
|
N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1
|
661,581
|
Cc1cccc2c(=O)cc(C)n(CC(=O)N3CCOCC3)c12
|
661,588
|
CCC1CC2(C)NC(=O)c3c(sc4c3CC(C)(C)OC4)N2C1=O
|
661,592
|
CN1CCN(c2nc(C(N)=O)cc(-c3ccccc3)n2)CC1
|
661,594
|
Nc1c(C(=O)NCc2ccco2)sc2nc(N3CCOCC3)c3c(c12)CCCC3
|
661,602
|
COCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccccc1
|
661,603
|
Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C
|
661,605
|
CC(C)Cc1nc(N2CCCCC2)c(C#N)c2c1CCC2
|
661,608
|
CCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OCCOC)CC1
|
661,610
|
CCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2F)CC1
|
661,611
|
COc1ccc(-c2cc3nc4n(c(=O)c3s2)CCOC4)cc1
|
661,616
|
COC(=O)c1ccccc1NC=C1C(=O)OC2(CCCCC2)OC1=O
|
661,626
|
O=c1n(Cc2ccccc2)c2cc(Cl)cnc2n1Cc1ccccc1
|
661,629
|
COc1ccccc1-n1c(N)c(C(=O)NCC2CCCO2)c2nc3ccccc3nc21
|
661,630
|
CCCSC1=C(C#N)C(c2ccc(OC)cc2)C2=C(CC(C)(C)CC2=O)N1
|
661,631
|
Cc1cccn2c(=O)c3cc(C#N)c(=N)n(Cc4ccncc4)c3nc12
|
661,639
|
CCCC(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CCC3)CC1
|
661,642
|
CC(C)C1=C2OC(N)=C(C#N)C(C#N)=C2C(C)CC1
|
661,651
|
COc1ccc2[nH]c(C)c(C(=O)CN3CCc4cc(OC)c(OC)cc4C3)c2c1
|
661,655
|
CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCC(C)CC1)OCO3
|
661,661
|
CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1
|
661,663
|
COc1ccc(-c2nnc3sc(-c4ccc(Br)o4)nn23)cc1OC
|
661,664
|
COCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccccc1
|
661,667
|
CC(C)Cc1nc(N2CCOCC2)c(C#N)c2c1CCC2
|
661,673
|
COC(=O)c1ccc(Cn2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)o1
|
661,675
|
COc1ccc(-c2nc3c(Br)c(N)c(Br)cc3o2)cc1
|
661,678
|
COc1ccc(-c2nnc3sc(-c4cccs4)nn23)cc1OC
|
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