CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
627,978
|
COc1ccc2c(c1)C1(C)CC(C)(C)N2C(=O)N1c1ccccc1
|
628,602
|
Nc1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1
|
629,125
|
Cc1cc(C)c2c(N)c(S(=O)(=O)c3ccccc3)sc2n1
|
629,485
|
CCCC(=O)c1ccc(N2CCN(C(=O)OCC)CC2)c(F)c1
|
631,101
|
O=c1oc2ccc(Br)cc2cc1-c1nc2ccccc2o1
|
632,022
|
CCOC(=O)c1c(NC(=O)C(F)(OC)C(F)(F)F)sc2c1CCN(C)C2
|
636,806
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl
|
636,924
|
COc1c2ccoc2nc2c(OC)c(OC[C@H](O)C(C)(C)O)ccc12
|
637,577
|
CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2
|
641,266
|
c1cncc([C@H]2CCCCN2)c1
|
644,393
|
Cc1ccc2nc(N3CCN(Cc4nnnn4Cc4ccccc4)CC3)c(C#N)cc2c1
|
644,397
|
CCOc1ccc(-c2nnn(CC(=O)c3cc(OC)ccc3OC)n2)cc1
|
644,405
|
COc1cc2cc(C(c3nnnn3C3CCCCC3)N(C)C3CCCCC3)c(=O)[nH]c2cc1OC
|
644,412
|
COc1cc(C2Nc3ccccc3C(=O)N2c2ccccc2OC)ccc1O
|
644,413
|
CN1C=CC2=C(C#N)C(N)C(C#N)(C#N)C(c3ccccc3)C2C1
|
644,414
|
N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2cccnc2)c1=N
|
644,443
|
O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
|
644,461
|
CCOCCN1CCN(c2c3c(nc4cc(-c5ccc(F)cc5)nn24)CCC3)CC1
|
644,464
|
COc1ccc2[nH]c3ccc(OC)cc3c2c1
|
644,466
|
N#Cc1c(-c2ccco2)cc(-c2ccc(F)cc2)nc1N
|
644,470
|
CC1=C(C(=O)OCCOC(C)C)C(c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1
|
644,478
|
CC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4cc(C)cc(C)c4cc3C#N)CC2)c1
|
644,504
|
CC(C)C(=O)Nc1ccc(NC(=O)c2cccc(F)c2)cn1
|
644,506
|
COc1ccc(CNC(=O)C(c2cccs2)N(C(=O)c2csnn2)C2CC2)cc1
|
644,510
|
O=c1[nH]c2cc3c(cc2cc1CN(CCCO)Cc1nnnn1Cc1ccc(F)cc1)OCO3
|
644,517
|
COCc1cc(=O)n2c([nH]c3ccccc32)c1C#N
|
644,525
|
CCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)Nc1ccccc1
|
644,534
|
Fc1ccc2nc(-c3ccccc3)nc(SCc3nnc(-c4ccccc4)o3)c2c1
|
644,536
|
Cc1cc2n(n1)C(c1ccsc1)Nc1ccccc1-2
|
644,537
|
CNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(C(C)C)c1=N
|
644,549
|
CC(C)OC(=O)CC(=O)c1sc2nc3c(cc2c1N)CN(C)CC3
|
644,556
|
Cc1nc2cc(-c3cccc(Cl)c3)nn2c(N2CCN(C(=O)c3ccco3)CC2)c1C
|
644,559
|
Cc1ccc2cc(C#N)c(NCc3ccco3)nc2c1
|
644,564
|
Cc1cccc2cc(C#N)c(N3CCCC3)nc12
|
644,567
|
CCN1CCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)CC1
|
644,571
|
CCCn1c(O)c(CN2CCCCC2)c(C)c(C#N)c1=O
|
644,574
|
COc1ccc(OC)c(-c2nnc(-c3ccc(C)o3)o2)c1
|
644,591
|
Cc1ccc(NC(=O)c2ccccc2F)nc1
|
644,595
|
CCOC(=O)CNc1c(-c2ccc(O)cc2)nc2ccccn12
|
644,604
|
CCOc1ccc2[nH]c(=O)c(CN(C(=O)N3CCOCC3)C3CC3)cc2c1
|
644,638
|
COc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=O)Nc3ccc(F)cc3)cc2c1
|
644,653
|
Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1c(C)cccc1-2
|
644,662
|
Cc1cc2nc(-c3ccc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)nc3)[nH]c2cc1C
|
644,671
|
COc1ccc(S(=O)(=O)N2CCN(c3ncnc4c(-c5ccccc5)nsc34)CC2)cc1
|
644,672
|
COc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=O)Nc3ccccc3)cc2c1
|
644,673
|
Cc1nnc(C)c2c(C)n(C(C)c3ccccc3)c(C)c12
|
644,677
|
COC(=O)C1=CN(CC2CCCO2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1
|
644,681
|
CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(Cl)cc3)o2)s1
|
644,694
|
O=C(O)c1cc(N2C(=O)C3C4C=CC(C4)C3C2=O)ccc1NCc1cccnc1
|
644,725
|
O=C(CCCCCN1C(=O)c2ccccc2C1=O)NC1CCCC1
|
644,735
|
Cc1ccc(Cn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4ccccc4nc32)cc1
|
644,739
|
COCCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)S2
|
644,742
|
COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)NCc3ccco3)n2)cc1
|
644,744
|
O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1CC1CCCO1)C1CCCCC1)OCO3
|
644,766
|
Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)cc2c1
|
644,817
|
CCn1c(O)c(/C=N/c2ccccc2)oc1=S
|
644,823
|
Cc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)Cc3nnnn3CCN3CCOCC3)cc2c1
|
644,836
|
O=C(NCc1ccccn1)c1cc2ccccc2oc1=O
|
644,849
|
CCN1CCCC1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)NCc1ccccc1
|
644,907
|
CCC(=O)Nc1ccc2nc(C)n(CC(=O)Nc3ccccc3)c(=O)c2c1
|
644,922
|
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccsc1
|
644,930
|
Cc1occc1-c1nnc(SCC(=O)NCCc2ccccc2)n1C(C)c1ccccc1
|
644,931
|
CC(=O)Nc1ccc(Nc2nc(C)nc3c2oc2ccccc23)cc1
|
644,934
|
COC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C2CCCCC2)cc1
|
644,935
|
COc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C#N)cc2c1
|
644,942
|
O=C(Cn1nnc2c(cnn2-c2ccccc2)c1=O)NCc1cccs1
|
644,958
|
Brc1ccc(-c2cnc(-c3cccs3)o2)cc1
|
644,959
|
COc1cc2ccc(=O)oc2c(O)c1OCC=C(C)C
|
644,966
|
Cc1cc(C)c2nc(N3CCN(C)CC3)c(C#N)cc2c1
|
644,969
|
N#Cc1c2c(c(NCCCN3CCOCC3)n3c1nc1ccccc13)CCC2
|
644,973
|
c1ccc(Cn2nnc3c(N4CCc5ccccc54)ncnc32)cc1
|
644,994
|
CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN2CCN(C)CC2)c1O
|
645,020
|
Cc1cc(NC(=O)c2ccco2)ncc1NC(=O)CCc1ccccc1
|
645,022
|
CCN(CC)c1ccc(C2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1
|
645,029
|
O=C(COc1ccc(Cl)cc1)Nc1ccc2oc(-c3ccncc3)nc2c1
|
645,034
|
N#Cc1cc2cc3c(cc2nc1N1CCCCC1)OCCO3
|
645,049
|
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(C)=O
|
645,050
|
COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N3CCOCC3)n2)cc1
|
645,054
|
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc2cc(C)ccc2[nH]c1=O
|
645,055
|
COCCNC(=O)C(c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1C
|
645,078
|
CCc1cc(C(=O)Cc2nc3ccccc3[nH]2)c(O)cc1O
|
645,081
|
COc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c(OC)c1
|
645,085
|
CCOc1ccc2nc(SCC(=O)N3CCCCCC3)c(C#N)cc2c1
|
645,101
|
COc1ccc2cc(C(c3nnnn3CC3CCCO3)N3CCOCC3)c(=O)[nH]c2c1
|
645,122
|
O=C(CN1CCCCC1)Nc1ccc(F)c(Cl)c1
|
645,132
|
Cc1ccc2cc(C#N)c(N3CCCC3)nc2c1C
|
645,164
|
CCC(c1nnnn1CC1CCCO1)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O
|
645,169
|
Cc1cc2n(n1)C(c1ccc(O)cc1)Nc1ccccc1-2
|
645,188
|
Cc1cc(C)c2c(N)c(S(=O)(=O)Cc3ccccc3)sc2n1
|
645,193
|
CCc1nc(SCC(=O)Nc2cc(C)on2)c2c(C)c(C)sc2n1
|
645,194
|
CC1CCN(C(=O)CSc2nnc(-c3cccnc3)n2C2CCCCC2)CC1
|
645,195
|
CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1C(C)C
|
645,197
|
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(C)n1
|
645,199
|
CCOC(=O)c1snc(C(=O)NC2CCCCC2)c1N
|
645,203
|
Nc1nc2n(n1)C(c1ccco1)CC(c1ccc(Cl)cc1)N2
|
645,213
|
COC(=O)CSc1ncccc1-c1nc2ccccc2[nH]1
|
645,217
|
Cc1cc(NCCCCO)n2c(nc3ccccc32)c1C#N
|
645,236
|
O=C(NCc1ccco1)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12
|
645,248
|
CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)COc1ccccc1
|
645,256
|
CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccco3)C3CCCCC3)cc2c1
|
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