CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
750,944
|
CNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C(C)C)c1=N
|
750,947
|
N#Cc1cc2c(=O)n3ccccc3nc2n(CCCn2ccnc2)c1=N
|
751,203
|
COc1ccc(-c2onc3ccc(Cl)cc23)cc1OC
|
751,746
|
COc1cc(/C=C/C2=NC(=O)C(C)(C)O2)ccc1O
|
752,004
|
O=C(Nc1ccc2c(c1)OCO2)N1CCOCC1
|
752,006
|
O=C(Nc1ccc(Nc2ccccc2)cc1)N1CCOCC1
|
752,128
|
CCn1c2c(c3ccc(OC)cc31)CCCC2=O
|
752,288
|
Cc1ccc2nc(SCC(=O)O)nc(C)c2c1
|
752,384
|
O=C(O)CCN1C(=O)c2ccc(NC(=O)c3cccs3)cc2C1=O
|
752,522
|
COc1c(F)c(F)c(-c2csc(N)n2)c(F)c1F
|
752,989
|
CCOC(=O)/C=C1\CC(=O)Nc2cc(C)c(C)cc2N1
|
753,711
|
Cc1ccnn2c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c12
|
753,814
|
O=C(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1
|
754,209
|
COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1OC
|
754,321
|
N#Cc1c(N)nc2c(c1-c1ccco1)CCCCC2
|
754,503
|
COc1ccc(-c2cc3nc4n(c(=O)c3s2)CCC4)cc1
|
755,117
|
CNC(=O)C1=NCCCc2cc(OC)c(OC)cc21
|
755,463
|
Cc1ccc2[nH]c3c(c2c1)CCC3=O
|
755,720
|
CN1C(=O)N(C)C2CC1N(C)C(=O)N2C
|
756,377
|
CCN(CC)c1ccc2c(c1)oc(=O)c1c(Cl)cc(=O)oc12
|
756,391
|
Cc1csc(NC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)n1
|
756,407
|
O=C(NCc1cccnc1)NC1(C(F)(F)F)Oc2ccccc2O1
|
756,536
|
FC(F)(F)c1cc(-c2ccccc2)nc(N2CCCCC2)n1
|
756,537
|
FC(F)(F)c1cc(-c2ccccc2)nc(N2CCCCCC2)n1
|
756,560
|
FC(F)(F)c1cc(-c2cccs2)nc(N2CCOCC2)n1
|
756,954
|
CCOc1ccc(OCc2ccc(C(=O)O)o2)cc1
|
757,267
|
Cc1cc(C)n2c3c(c(C#N)c2n1)CCCC3
|
757,425
|
COc1ccc2c(c1)c1c(n2C(C)=O)C(OC(C)=O)=NCC1
|
757,575
|
COC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
|
758,229
|
CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC)C1c1cccnc1
|
759,564
|
Cc1[nH]nc2c1C1(CCN(Cc3ccccc3)CC1)C(C#N)=C(N)O2
|
760,021
|
Cc1cc2c(C)cc(=O)oc2c2c1NCCC2
|
762,378
|
N#C/C(C(=O)c1ccccc1)=C1/CCCCCN1
|
762,544
|
Nc1ccc(-c2nc3c(Cl)c(N)ccc3[nH]2)cc1
|
763,006
|
O=C(Nc1cnc2ccccn2c1=O)c1ccc(F)cc1
|
763,448
|
O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccco1
|
764,475
|
O=c1c2ccccc2nc2n1CCCCN2
|
767,317
|
COc1cccc2cc(-c3cn4cccc(C)c4n3)c(=O)oc12
|
768,318
|
Cc1ccccc1NC(=O)c1ccccc1O
|
768,661
|
CCn1c2c(c3cc(C(=O)O)ccc31)CCCC2=O
|
768,857
|
COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2F)c1
|
769,614
|
CN1CCC[C@H](OC(=O)C(c2ccccc2)c2ccccc2)C1
|
771,929
|
COC(=O)c1cc2nc(-c3ccccc3)cc(C)n2n1
|
772,871
|
Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12
|
773,424
|
O=C(Nc1ccc2nsnc2c1)c1ccc2c(c1)OCO2
|
776,673
|
CC1(C)Cc2c(C#N)c(N)sc(=S)c2CS1
|
776,754
|
COc1cc2ccccc2cc1C(=O)Nc1cccnc1
|
776,847
|
O=C(O)CCC(=O)Nc1ccc(N2CCCCCC2)cc1
|
780,681
|
CCCn1c(NC(=O)c2ccc(C)cc2)nc2ccccc21
|
783,060
|
C/C=C(\C)CN1CCc2cc(OC)c(OC)cc2C1
|
784,132
|
Cc1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
|
784,284
|
CC1CCC(N2CCN(c3ncccn3)CC2)CC1
|
786,564
|
Cc1sc2nc(-c3ccco3)oc(=O)c2c1C
|
787,437
|
N#Cc1c(N)sc(=S)c2c1CCN(Cc1ccccc1)C2
|
787,516
|
CC(C)OC(=O)CCc1nc2ccccc2[nH]c1=O
|
790,432
|
O=C(NC1CCCCCCC1)c1ccco1
|
790,463
|
CC1(C)Cc2nc3n[nH]c(N)c3cc2CO1
|
799,552
|
c1ccn2c(c1)nc1c2nc2ccccn21
|
800,429
|
CC1(C)Cc2nc(N3CCOCC3)c(C#N)cc2CO1
|
804,064
|
NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12
|
807,561
|
Cc1cc(-c2ccccc2)nc2cc(C(N)=O)nn12
|
807,628
|
CCN(C(=O)c1c(-c2ccccc2)noc1C)c1ccccc1
|
807,848
|
CC(C)c1nc(N2CCOCC2)c(C#N)c2c1CCCC2
|
808,421
|
CCn1c2ccccc2c2nc3cc(OC)c(OC)cc3nc21
|
818,205
|
N#CC1=C2C=CC=CN2CC1=O
|
818,375
|
Cc1ccc(C)c(-c2nc3ccc(N)cc3[nH]2)c1
|
825,579
|
CCOC(=O)c1sc(-c2ccc(OC)cc2)cc1N
|
827,818
|
O=c1oc(-c2cccs2)nc2scc(-c3cccs3)c12
|
828,646
|
O=C(Nc1ccc2nc(-c3cccs3)[nH]c2c1)c1ccco1
|
829,587
|
O=C1c2cccc3cccc(c23)N1CN1CCN(c2ccccn2)CC1
|
829,764
|
CCN(CC)c1ccc2oc(=O)c(C)nc2c1
|
829,832
|
CN1CCN(S(=O)(=O)c2ccc(=O)[nH]c2)CC1
|
829,845
|
CN(C)S(=O)(=O)c1ccc(N2CCOCC2)nc1
|
830,797
|
CC1=C(C(=O)OC(C)C)C(C)C(C(=O)OC(C)C)=C(C)N1
|
832,838
|
O=C(O)CCN1/C(=C/C=N/c2ccccc2)Oc2ccccc21
|
833,950
|
CC(=O)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1
|
838,333
|
CCOC(=O)c1sc(-c2ccccc2)cc1N
|
838,737
|
O=C(Cc1ccccc1)Nc1nnc(-c2cccs2)s1
|
841,544
|
Cc1ccc(C(=O)Nc2nc3c(s2)CCCC3)o1
|
842,004
|
CC(=O)c1cc2c(cc1NC(=O)CCCC(=O)O)OCO2
|
843,236
|
Cc1c(C)c2ccc(OCC(=O)N(C)C)c(C)c2oc1=O
|
843,507
|
CCOC(=O)c1cnn2c(C(F)F)cc(C3CC3)nc12
|
845,429
|
N#CC1=C(N)SC(N)=C(C#N)C1c1ccoc1
|
845,766
|
Cc1cc(-c2cccs2)c2c(n1)sc1c(=O)[nH]c(=O)[nH]c12
|
847,895
|
COc1cc(C)c(S(=O)(=O)N2CCOCC2)cc1C(C)C
|
848,348
|
O=C(CN1C(=O)c2cccc3cccc1c23)NCc1cccnc1
|
848,420
|
Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(C)n2)cc1
|
848,463
|
COC(=O)c1ccc2ccn(CC(=O)NC(C)C)c2c1
|
850,123
|
COc1cc(S(=O)(=O)N(C)C)ccc1F
|
850,128
|
CCOc1cc(S(=O)(=O)NC2CCCCCC2)ccc1F
|
851,301
|
CN(C)C(=O)CSc1cccc2cccnc12
|
851,527
|
O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccco1
|
851,623
|
Cn1nnnc1SCc1ccc(C(=O)Nc2nccs2)cc1
|
853,427
|
CC(=O)Nc1nc(C)nc(-c2ccccc2OC(C)=O)n1
|
854,265
|
O=C1c2cccc3cccc(c23)C(=O)N1c1cccnc1
|
854,516
|
CCOc1ccc2oc(-c3ccccc3)c(C(=O)O)c2c1
|
854,591
|
CCOC(=O)c1ccc(CC(=O)c2oc3cc(O)ccc3c2C)o1
|
854,635
|
c1coc(-c2nc(-c3ccco3)c(-c3ccco3)nc2-c2ccco2)c1
|
854,732
|
Cc1coc2cc3oc(=O)c4c(c3cc12)CCC4
|
856,009
|
Oc1cc2ccccc2cc1-c1n[nH]c(=S)o1
|
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