CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
647,501
|
CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
|
647,507
|
CN1C(=O)c2ccccc2N(C)C1c1cccs1
|
647,509
|
CCOC(=O)C1CCN(C(=O)Nc2ccc3nc(C)c(C)nc3c2)CC1
|
647,510
|
CCCN1CCN(C(c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1
|
647,547
|
Cc1cccc2cc(C(c3nnnn3Cc3ccccc3)N3CCN(C)CC3)c(=O)[nH]c12
|
647,549
|
Cc1cnc(C(=O)Nc2cccc3cccnc23)cn1
|
647,557
|
COc1ccc2cc(C(c3nnnn3Cc3ccccc3)N3CCCCCC3)c(=O)[nH]c2c1
|
647,562
|
Cc1ccc2cccc(SCC(=O)NCc3ccco3)c2n1
|
647,571
|
CCOc1nc(-c2ccc(OC)cc2)ccc1-c1noc(-c2cccnc2)n1
|
647,582
|
O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCCC1
|
647,589
|
CCOc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1O
|
647,592
|
CC(C)n1c(=N)c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc21
|
647,597
|
CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)c1csnn1)C1CC1
|
647,602
|
COc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccc(F)cc3)CC3CCCO3)cc2c1
|
647,606
|
COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1
|
647,611
|
CCC(C)(C)n1nnnc1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1
|
647,647
|
CC1CCCN(C(=O)C2CCN(CCCc3ccccc3)CC2)C1.O=C(O)C(=O)O
|
647,656
|
O=c1[nH]c2ccccc2cc1-c1noc(-c2cccnc2)n1
|
647,657
|
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(C)n1
|
647,662
|
c1cc2[nH]snc2c2nc(C3CC3)nc12
|
647,666
|
CCC(C)(C)n1nnnc1C(c1cc2cc(C)ccc2[nH]c1=O)N1CCCC1
|
647,673
|
CCC(=O)Nc1ccc(C(=O)n2ccc(C)n2)cc1
|
647,674
|
Cc1nc(N2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c2c3c(sc2n1)CCCC3
|
647,683
|
CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(CCc3ccccc3)C2C1
|
647,687
|
Nn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccc1
|
647,690
|
CC1=C(C(=O)N2CCOCC2)C(c2ccccc2F)C2=C(CC(C)(C)CC2=O)N1
|
647,694
|
CNc1nnc(-c2cccc(N(C)C)c2)s1
|
647,695
|
COc1ccc(-c2nc3cccc(C)n3c2NCc2ccco2)cc1OC
|
647,737
|
Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1ccccc1-2
|
647,740
|
C=CCn1c(O)c(CN2CCOCC2)c(C)c(C#N)c1=O
|
647,750
|
COc1cc2cc(CN(CCN3CCCC3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC
|
647,792
|
CCc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccc(OC)cc3)N3CCOCC3)cc2c1
|
647,803
|
COC(=O)C1=CN(C)C=C(C(=O)OC)C1c1ccc(O)c(OC)c1
|
647,805
|
CC1=CC(C)(C)Nc2cc(C)c(C)cc21
|
647,823
|
COc1ccccc1CN(Cc1cc2cc(C)ccc2[nH]c1=O)Cc1nnnn1Cc1ccco1
|
647,825
|
CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)COc1ccccc1C
|
647,841
|
c1ccc(CCNc2ncnc3c2nnn3Cc2ccccc2)cc1
|
647,846
|
Cc1cccc2cc(C#N)c(NCCNC(=O)NC3CCCCC3)nc12
|
647,856
|
O=c1[nH]c2cc3c(cc2cc1C(c1nnnn1CC1CCCO1)N1CCCC1)OCO3
|
647,857
|
CN(C)c1ccc(-c2nnc(-c3ccc(S(=O)(=O)C(F)F)cc3)o2)cc1
|
647,868
|
CCOC(=O)CN(C(=O)CSc1nnc(-c2ccncc2)n1CCCN(C)C)c1ccccc1
|
647,874
|
O=C(CN1C(=O)c2cccc3cccc1c23)N1CCN(c2ccccc2)CC1
|
647,882
|
Cc1ccc2nc(Nc3nc(=O)c4ccccc4n3C)nc(C)c2c1
|
647,886
|
COCCCn1c(=N)c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc21
|
647,942
|
Cc1c(C(=O)Nc2cccc3cccnc23)oc2ccccc12
|
647,943
|
CCN1CCN(C(c2cc3cccc(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1
|
647,948
|
CCOc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccco3)N3CCCC(C)C3)cc2c1
|
647,959
|
CCOC(=O)C(C)Sc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N
|
647,979
|
CCOC(=O)CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)oc1C
|
648,044
|
O=C(Nc1ccc(F)cc1)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
|
648,049
|
Cc1cc(C)c2nc(N3CCCN(C(=O)c4ccco4)CC3)c(C#N)cc2c1
|
648,054
|
CCOc1ccc2nc(-c3ccccc3)[nH]c2c1
|
648,060
|
CC(C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCCC3
|
648,072
|
CCc1nnc(NC(=O)C2CCN(c3cnccn3)CC2)s1
|
648,076
|
Cc1cc(C)c2cc(CN(CCO)C(c3nnnn3Cc3ccc(F)cc3)C(C)C)c(=O)[nH]c2c1
|
648,078
|
CCCOc1ccc(C(=O)N2CCCC2C(=O)O)cc1
|
648,084
|
CCOc1ccc(-c2nnc(-c3snc(-c4ccc(F)cc4)c3/N=C/N(C)C)o2)cc1
|
648,087
|
CCCN1CCN(C(c2cc3cc(OCC)ccc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1
|
648,089
|
O=C(CSc1nc2ccccc2s1)NCCCN1CCOCC1
|
648,100
|
COc1ccc2cc3c(N)c(C(=O)NCc4ccco4)sc3nc2c1
|
648,108
|
COC(=O)c1cc(=O)nc2sccn12
|
648,114
|
Cc1ccc(NC(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1
|
648,121
|
CCN(CC)c1ccc2c(C)c(CN3CCOCC3)c(=O)oc2c1
|
648,122
|
N#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1SCc1ccncc1
|
648,129
|
Cc1ccc2nc(-c3ccc4c(c3)OCCO4)cc(C(=O)O)c2c1
|
648,146
|
COc1cccc(-c2cc3nc4c(c(N5CCC6(CC5)OCCO6)n3n2)CCCC4)c1
|
648,156
|
O=C(NC1CCCC1)C(c1ccsc1)N(Cc1ccco1)C(=O)Cc1cccs1
|
648,160
|
COc1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
|
648,172
|
O=C(O)C1C2C=CC(C2)C1C(=O)NC1CCS(=O)(=O)C1
|
648,190
|
Cc1cccc2cc(C#N)c(NCCNS(=O)(=O)c3ccc4c(c3)OCCO4)nc12
|
648,194
|
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCC1)c1ccco1
|
648,212
|
Cc1cc(C)n2ncc(C(=O)NCc3cccnc3)c2n1
|
648,214
|
CCN(CC)c1ccc(-n2cc3c(=O)n(C)c(=O)n(C)c3c2)cc1
|
648,231
|
O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1
|
648,233
|
COc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=O)Nc3ccccc3)cc2c1
|
648,250
|
Nc1nsnc1C(=O)NCCO
|
648,282
|
COc1cc2cc(CN(CCCO)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2cc1OC
|
648,300
|
CN(C)CCNc1c2c(c(C#N)c3nc4ccccc4n13)CCCC2
|
648,305
|
CCOc1ccc2[nH]c(=O)c(C(c3nnnn3CCOC)N3CCOCC3)cc2c1
|
648,310
|
CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1OC
|
648,369
|
Clc1ccc2c(c1)C1OCCC1C(c1ccco1)N2
|
648,371
|
COc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)c1ccco1
|
648,372
|
CC(C)OC(=O)CC(=O)CSc1nc2c(cc1C#N)CCC2
|
648,406
|
Cc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1
|
648,422
|
O=c1[nH]c2cc3c(cc2cc1C(c1nnnn1C1CCCC1)N1CCCc2ccccc21)OCCO3
|
648,431
|
COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3CC3CCCO3)cc2c1
|
648,434
|
Cc1ccc2cc(C#N)c(NCCNC(=O)C3CC3)nc2c1C
|
648,447
|
COc1cccc(C2C3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)c1OC
|
648,448
|
Cc1cc2cc(C(c3nnnn3Cc3ccco3)N3CCc4ccccc4C3)c(=O)[nH]c2cc1C
|
648,452
|
COc1ccc(-n2nc3cc(C)c(NC(=O)c4cccnc4)cc3n2)cc1
|
648,473
|
COc1ccc(N2CCN(C(=O)CSc3nnc4n3C(C)(C)Cc3ccccc3-4)CC2)cc1
|
648,476
|
N#Cc1c2c(c(N3CCN(CCO)CC3)n3c1nc1ccccc13)CCCC2
|
648,480
|
CCOC(=O)c1ccccc1NC(=O)c1cc2sccc2n1C
|
648,482
|
COc1cc2c(cc1OC)C1=C(C#N)COCN1CC2
|
648,504
|
CCOc1ccc2[nH]c(=O)c(CN(CC3COCCO3)C(=O)c3ccco3)cc2c1
|
648,528
|
Cc1cc2n(n1)C(c1ccco1)Nc1ccccc1-2
|
648,529
|
CCOCCCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)N(CC)CC
|
648,531
|
CCC(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl
|
648,537
|
CCc1cc2c(NCCO)ncnc2s1
|
648,552
|
COc1c(C)cccc1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
|
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