CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
5,389,371
|
CN1CCN(Cc2c(O)ccc3c(-c4ccccc4)cc(=O)oc23)CC1
|
5,389,374
|
CN1CCN(Cc2c(O)c(Cl)cc3c(-c4ccccc4)cc(=O)oc23)CC1
|
5,389,391
|
CCCc1cc(=O)oc2c(CN3CCCC3)c(O)ccc12
|
5,389,392
|
Cc1cc(=O)oc2c(CN3CCCCC3)c(O)c(Cl)cc12
|
5,389,393
|
Cc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)c(Cl)cc12
|
5,389,431
|
COC(=O)c1ccc(C2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1
|
5,389,435
|
CCc1cc2c(-c3ccccc3)cc(=O)oc2c(CN2CCOCC2)c1O
|
5,389,480
|
Cc1c(C)c2cc(Cl)c(O)c(CN3CCCCC3)c2oc1=O
|
5,389,487
|
CC1CCC/C(=C\Nc2ccccc2C(=O)O)C1=O
|
5,389,492
|
Cc1c(C)c2cc(Cl)c(O)c(CN3CCN(C)CC3)c2oc1=O
|
5,389,495
|
CCCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)c(Cl)cc12
|
5,389,511
|
CCCc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12
|
5,389,516
|
Cc1c(O)c(CN2CCCCC2)cc2c3c(c(=O)oc12)CCC3
|
5,389,530
|
Cc1c(O)c(CN2CCCC(C)C2)cc2c3c(c(=O)oc12)CCC3
|
5,389,552
|
O=c1oc2c(CN3CCCCC3)c(O)ccc2c2c1CCCCC2
|
5,389,553
|
CCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)c(Cl)cc12
|
5,389,560
|
CCCc1cc(=O)oc2c(C)c(O)c(CN3CCCCC3)cc12
|
5,389,605
|
CCc1c(C)c2cc(Cl)c(O)c(CN3CCCCC3)c2oc1=O
|
5,389,607
|
Cc1c(C)c2cc(Cl)c(O)c(CN3CCCC(C)C3)c2oc1=O
|
5,389,637
|
CCCCc1cc(=O)oc2c(CN3CCCC3)c(O)ccc12
|
5,389,639
|
CCc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12
|
5,389,677
|
CCCCc1cc(=O)oc2c(CN(C)C)c(O)c(Cl)cc12
|
5,389,688
|
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1
|
5,389,705
|
COc1ccc(Oc2c(C)oc3c(CN(C)C)c(O)ccc3c2=O)cc1
|
5,389,711
|
O=c1c(-c2ccccc2)coc2c(CN3CCCC3)c(O)ccc12
|
5,389,715
|
Cc1oc2c(CN3CCCC3)c(O)ccc2c(=O)c1Oc1ccccc1Br
|
5,389,725
|
Cc1oc2c(CN3CCCC3)c(O)ccc2c(=O)c1-c1ccccc1
|
5,389,744
|
COC(=O)c1ccc(Oc2c(C)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)cc1
|
5,389,748
|
CCOc1ccccc1Oc1c(C)oc2c(CN3CCN(C)CC3)c(O)ccc2c1=O
|
5,389,750
|
Cc1c(O)c(CN2CCCC2)cc2c3c(c(=O)oc12)CCC3
|
5,389,761
|
COc1ccccc1Oc1coc2c(CN3CCN(C)CC3)c(O)ccc2c1=O
|
5,389,772
|
Cc1oc2c(CN3CCCC3)c(O)ccc2c(=O)c1-c1ccc(Br)cc1
|
5,389,774
|
COc1cccc(Oc2c(C)oc3c(CN4CCOCC4)c(O)ccc3c2=O)c1
|
5,389,776
|
CCN1CCN(Cc2c(O)ccc3c(=O)c(-c4ccc(OC)c(OC)c4)c(C)oc23)CC1
|
5,389,781
|
CC(O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C/C=C/c1ccccc1
|
5,389,796
|
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccccc2OC)c1C
|
5,389,798
|
COc1ccc(-c2c(C(F)(F)F)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)cc1
|
5,389,800
|
COc1ccccc1Oc1c(C)oc2c(CN3CCN(C)CC3)c(O)ccc2c1=O
|
5,389,808
|
COc1cccc(Oc2coc3c(CN4CCOCC4)c(O)ccc3c2=O)c1
|
5,389,809
|
CC(C)N1C[C@@]23C=C[C@@H](O2)C(C(=O)OCc2ccccc2)[C@H]3C1=O
|
5,389,814
|
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccncc2)c1C
|
5,389,823
|
CCOC(=O)c1ccc(Oc2c(C)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)cc1
|
5,389,824
|
O=c1c(-c2ccc(Br)cc2)coc2c(CN3CCOCC3)c(O)ccc12
|
5,389,827
|
Cc1oc2c(CN3CCOCC3)c(O)ccc2c(=O)c1-c1ccc(Br)cc1
|
5,389,828
|
O=c1c(-c2ccc3c(c2)OCCO3)coc2c(CN3CCOCC3)c(O)ccc12
|
5,389,846
|
C/C(Cl)=C\Cn1c(NCCCn2ccnc2)nc2c1c(=O)n(C)c(=O)n2C
|
5,389,856
|
COc1ccccc1-c1coc2c(CN3CCN(CCO)CC3)c(O)ccc2c1=O
|
5,389,864
|
CCOc1ccccc1Oc1c(C)oc2c(CN3CCN(CCO)CC3)c(O)ccc2c1=O
|
5,389,869
|
COc1ccc(-c2c(C)oc3c(CN4CCN(CCO)CC4)c(O)ccc3c2=O)cc1OC
|
5,389,874
|
COc1ccccc1Oc1c(C)oc2c(CN3CCN(CCO)CC3)c(O)ccc2c1=O
|
5,389,889
|
CCCOC(=O)C1[C@H]2C(=O)N(CCc3ccccc3)C[C@]23C=C[C@H]1O3
|
5,389,890
|
COC(=O)[C@H](C)NC(=O)Nc1ccc(OC)cc1OC
|
5,389,897
|
COc1ccccc1-c1c(C)oc2c(CN3CCN(CCO)CC3)c(O)ccc2c1=O
|
5,389,907
|
Cc1oc2c(CN3CCCC3)c(O)ccc2c(=O)c1-c1ccc(Cl)cc1
|
5,389,912
|
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccco2)c1C
|
5,389,927
|
Cc1c(O)c(CN2CCCC2)cc2c3c(c(=O)oc12)CCCC3
|
5,389,965
|
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)C1c1ccccc1F
|
5,390,001
|
O=C(Cc1cc(=O)oc2cc(O)ccc12)NCC1CCC(C(=O)O)CC1
|
5,390,004
|
CCc1cc2c(CN3CCN(CCO)CC3)cc(=O)oc2cc1O
|
5,390,005
|
CCc1cc2c(CN3CCN(C)CC3)cc(=O)oc2cc1O
|
5,390,015
|
CCOC(=O)c1ccc(-c2c(C(=O)OCC)oc3cc(O)c(CC)cc3c2=O)o1
|
5,390,031
|
CCOC(=O)C1=C(C)N2C(=C(C#N)[C@@H]1c1ccc(C(=O)OC)cc1)SC[C@@]2(O)C(C)(C)C
|
5,390,049
|
O=c1oc2c(CN3CCOCC3)c(O)ccc2c2c1CCC2
|
5,390,070
|
COc1ccccc1-c1c(C)oc2c(CN3CCN(C)CC3)c(O)ccc2c1=O
|
5,390,080
|
CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)C3c3ccccc3F)ccc2O1
|
5,390,081
|
CCc1cc2c(CN3CCN(CC)CC3)cc(=O)oc2cc1O
|
5,390,082
|
CCc1cc(=O)oc2c(C)c(O)c(CN3CCCCC3)cc12
|
5,390,086
|
CCc1cc(=O)oc2c(C)c(O)c(CN(C)C)cc12
|
5,391,089
|
Cc1cc(=O)oc2c(CN(C)Cc3ccccc3)c(O)ccc12
|
5,391,770
|
CCc1cc2c(=O)c(-n3cnc4ccccc43)coc2cc1O
|
5,396,969
|
CCN(CC)S(=O)(=O)c1ccccc1/C=N\O
|
5,397,398
|
COc1ccccc1Oc1coc2cc(O)ccc2c1=O
|
5,398,663
|
O=C(NCc1ccco1)c1cc2ccc(O)cc2oc1=O
|
5,401,039
|
Cc1nc(C)c2c(=O)cc(-c3ccccc3)[nH]c2n1
|
5,407,185
|
CCOC(=O)c1cc(-c2ccc(/C=N\n3cnnc3)o2)ccc1Cl
|
5,408,272
|
O=C1/C(=N/n2cnnc2)c2ccccc2N1Cc1ccccc1
|
5,411,856
|
CN1/C(=N\O)c2cccc3cccc1c23
|
5,413,051
|
CCCc1cc2c(=O)c(-c3ccccn3)c(C)oc2cc1O
|
5,417,112
|
COc1ccc(-c2cc(=O)oc3c(C)c(O)c(CN(C)C)cc23)cc1
|
5,417,210
|
CCOc1ccccc1Oc1coc2cc(O)ccc2c1=O
|
5,421,461
|
CCc1c(C)c2ccc(O)c(CN(C)C)c2oc1=O
|
5,428,525
|
COC(=O)Cc1c(C)c2c(O)cc(C)cc2oc1=O
|
5,429,720
|
Cc1c(Cc2ccccc2)c(=O)oc2c(CN(C)C)c(O)c(Cl)cc12
|
5,439,007
|
CCN1CCN(Cc2c(O)ccc3c(=O)c(-c4ccccc4OC)coc23)CC1
|
5,459,346
|
Oc1ccc(Cc2nccc3cc(O)c(O)cc23)cc1O
|
5,471,349
|
CC(C)=CCC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12
|
5,497,677
|
O=c1oc2cc(O)ccc2cc1-c1ccc(F)cc1
|
5,498,460
|
Cc1ccccc1-c1coc2cc(O)ccc2c1=O
|
5,541,361
|
CCOC(=O)/C=C1\Nc2ccccc2SC1=O
|
5,553,318
|
CCCCc1cc(=O)oc2c(CN(C)C)c(O)ccc12
|
5,565,727
|
CCOC(=O)/N=C(/NC(=O)Nc1ccc(C(=O)OCC)cc1)OC
|
5,622,697
|
CCCCc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12
|
5,664,087
|
c1ccc2nc3[nH]cnc3nc2c1
|
5,665,649
|
COC(=O)c1cc(-c2c(C)oc3cc(O)ccc3c2=O)c(C)o1
|
5,665,973
|
Cc1oc2c(CN(C)C)c(O)ccc2c(=O)c1-c1cscn1
|
5,678,335
|
N#C/C(C(=O)Oc1ccccc1)=C1\C=CC=CN1
|
5,678,341
|
CCOC(=O)c1sc(/N=C/Nc2nc(C)c(C(=O)OCC)s2)nc1C
|
5,702,224
|
O=C1N=C([O-])CN1/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
|
5,738,668
|
Cc1c(O)ccc2c3c(c(=O)oc12)CCC(C)C3
|
5,739,113
|
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(OC)c2)C1c1ccccn1
|
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