SMILES
stringlengths 8
595
| label
int64 0
2
|
|---|---|
Cn1c(=O)c2c(nc(OCc3ccccc3)n2C)n(C)c1=O | 2 |
Cn1c(=O)c2c(nc(OCc3cccc(C(F)(F)F)c3)n2C)n(C)c1=O | 2 |
CCc1ccc(NC(=S)N/N=C/c2ccc(-n3nc4c(c3C)N(C)S(=O)(=O)c3ccccc3-4)cc2)cc1 | 2 |
O=C(CCCc1ccccc1)Nc1nc2cc(Cl)ccc2c(=O)s1 | 1 |
O=C(COc1cccc(Cl)c1)Nc1nc2ccccc2c(=O)s1 | 0 |
C#CCN(C)[C@H](C)Cc1ccccc1 | 0 |
c1ccc(C2C[C@@H]2NCc2ccccn2)cc1 | 2 |
Cl.NCC1CC1c1ccccc1 | 0 |
CC(=O)c1cc2cc(Cl)cc(Br)c2oc1=O | 1 |
O=C(NNc1ccccc1)c1cc2ccccc2oc1=O | 2 |
CCOC(=O)c1cc2cc(O)ccc2oc1=O | 2 |
CCOC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O | 2 |
NNC(=O)c1cc2ccccc2oc1=O | 0 |
CCOc1ccc(/C=C2\SC(=O)N(CCN)C2=O)cc1 | 1 |
O=C1Nc2ccccc2C1=O | 2 |
Cc1c(C)c2ccc(NCc3ccccc3)cc2oc1=O | 0 |
O=c1ccc2ccc(COc3ccccc3)cc2o1 | 1 |
O=C(Nc1ccccc1Cc1ccccc1)c1cc2ccccc2oc1=O | 2 |
Cc1cccc(Cl)c1NC(=O)c1cc2ccc(OCc3ccccc3)cc2oc1=O | 2 |
COc1ccc(-c2cc3cc(C)cc(Br)c3oc2=O)cc1 | 2 |
C#CCN(C)[C@H](C)Cc1ccccc1 | 2 |
CC(C)=CCOc1ccc(C(=O)/C=C/c2ccccc2)c(O)c1 | 2 |
C/C(=N\Nc1nc2ccccc2nc1Cc1ccccc1)c1ccc(C)cc1 | 2 |
FC(F)(F)c1ccc(CN[C@H]2CC2c2ccccc2)cc1 | 2 |
C#CCN(C)[C@H](C)Cc1ccccc1 | 0 |
COc1ccc(CN[C@H]2CC2c2ccc(Oc3ccccc3)cc2)cc1 | 2 |
C#CCNC1CCc2c(OCc3cccc(Cl)c3)cccc21 | 1 |
C#CCNC1CCc2c(OCc3cccc(C)c3)cccc21 | 2 |
C#CCNC1CCc2c(OCc3ccc(C)cc3)cccc21 | 2 |
C#CCNC1CCc2c(OCCc3cccc(Cl)c3)cccc21 | 2 |
C#CCNC1CCc2c(OCCCOc3cccc(I)c3)cccc21 | 2 |
COc1ccc(/C=C2\COc3ccccc3C2=O)cc1 | 2 |
O=C1/C(=C/c2ccc(Cl)cc2)COc2ccccc21 | 2 |
C#CCN(C)[C@H](C)Cc1ccccc1 | 0 |
CCCN(C)c1ccc(/C=C2\Cc3cc(O)c(O)cc3C2=O)cc1.Cc1ccc(S(=O)(=O)O)cc1 | 2 |
Cc1ccc2oc(=O)c(-c3cccc4ccccc34)cc2c1 | 2 |
O=C(CCCc1ccccc1)Nc1nc2ccccc2c(=O)s1 | 0 |
Cn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(C)c1=O | 0 |
CCOC(=O)C1=Cc2cc(Cl)ccc2CC1=O | 2 |
Cn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccccc3)CC2)n(C)c1=O | 2 |
Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)c(Cl)c2)n(C)c1=O | 1 |
CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)cc2)n(CC)c1=O | 2 |
CCn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2OC)n(CC)c1=O | 2 |
O=C1CCc2cc(OCCCC(F)(F)F)ccc21 | 0 |
CCOC(=O)N(C[C@H]1CN(c2ccc(N3CCN(C(C)=O)CC3)c(F)c2)C(=O)O1)C(=O)CC | 2 |
O=C(C/C=C/c1ccccc1)Nc1nc2ccccc2c(=O)s1 | 0 |
C/N=C1/CCc2c1n(C)c1cc(Cl)c(OC(=O)NC)cc21 | 2 |
Cc1ccc2oc(=O)c(-c3cccs3)cc2c1 | 2 |
CC(=O)N1N=C(c2ccccc2)CC1c1ccccc1C | 2 |
Cl.NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1 | 0 |
CC1CCCC/C1=N\Nc1nc(-c2ccc(Cl)cc2)cs1 | 2 |
Fc1ccc(-c2csc(NN=C3CCCCCC3)n2)c(F)c1 | 0 |
CC1CCC(=NNc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)CC1 | 1 |
CC1CCC(=NNc2nc(-c3ccc(Cl)cc3)cs2)CC1 | 2 |
CC1CCC(=NNc2nc(-c3ccccc3)cs2)CC1 | 1 |
Fc1ccc(-c2csc(NN=C3CCCCC3)n2)c(F)c1 | 2 |
Fc1ccc(-c2csc(NN=C3CCCC3)n2)c(F)c1 | 0 |
c1ccc(-c2csc(NN=C3CCCC3)n2)cc1 | 1 |
C/C(=N\Nc1nc2ccccc2nc1Cc1ccccc1)c1cccs1 | 2 |
Cc1ccsc1/C=N/Nc1nc2ccccc2nc1Cc1ccccc1 | 2 |
C#CCOc1ccc(-c2cc(-c3cccc(OCC#C)c3)nc(C)n2)cc1 | 2 |
Cc1sc2nc(NC(=O)CCCc3ccccc3)sc(=O)c2c1C | 0 |
C=C(CNN)c1ccc(F)cc1.Cl | 2 |
CC1CCCC/C1=N\Nc1nc(-c2ccc(Cl)cc2Cl)cs1 | 2 |
Cn1ncc2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc21 | 0 |
O=C(Nc1ccc(F)c(F)c1)c1ccc2[nH]ncc2c1 | 0 |
C#CCN[C@@H]1CCc2ccccc21 | 0 |
CCC(C)(C)c1ccc(OCCCN2CCCC2)cc1 | 0 |
CCC(C)(C)c1ccc(OCCCN2CC(C)CC(C)C2)cc1 | 2 |
CCC(C)(C)c1ccc(OCCCN2CCCCCC2)cc1 | 1 |
CCC(C)(C)c1ccc(OCCCCN2CCCC(C)C2)cc1 | 2 |
C#CCN(C)CCCOc1ccc(Cl)cc1Cl | 2 |
c1cn(-c2ccc3nc(-c4ccc5c(c4)OCO5)ccc3c2)cn1 | 2 |
CC(=O)c1ccc(OCCCN2CCN(Cc3ccccc3)CC2)cc1O | 2 |
CC(=O)c1ccc(OCCCCN2CCN(Cc3ccccc3)CC2)cc1O | 2 |
CC(=O)c1ccc(OCCCCCCN2CCCC2)cc1O | 2 |
C#CCN[C@@H]1CCc2ccccc21 | 1 |
Cc1ccc2oc(=O)c(-c3cccc(Br)c3)cc2c1 | 0 |
Cc1ccc(NC(=S)N/N=C/c2ccc(-n3nc4c(c3C)N(C)S(=O)(=O)c3ccccc3-4)cc2)cc1 | 2 |
O=Cc1cccc(OCc2ccc(Br)cc2)c1 | 1 |
C#CCN1CCC(/C=C\c2ccc(F)cc2)CC1 | 2 |
C#CCN1CCC(CCc2ccc(C(N)=O)cc2)CC1 | 2 |
N#CCCN1C(=O)S/C(=C\c2ccccc2)C1=O | 2 |
O=C(CC1SC(=O)NC1=O)Nc1cccc(O)c1 | 2 |
CNC(=S)N1CCC(c2ccc(OC)cc2)=N1 | 2 |
CNC(=S)N1CC(C)C(c2ccc(Cl)cc2)=N1 | 2 |
C[C@H]1CCCC/C1=N\Nc1nc(-c2ccc(C#N)cc2)cs1 | 1 |
Fc1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1 | 0 |
c1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1 | 0 |
Cc1ccc(-c2csc(NN=C3CCC(C)CC3)n2)cc1 | 2 |
N#Cc1ccc(-c2csc(NN=C3CCCC3)n2)cc1 | 1 |
COc1ccc(-c2csc(NN=C3CCCC3)n2)cc1 | 1 |
Cc1ccc(-c2csc(NN=C3CCCC3)n2)cc1 | 1 |
Fc1ccc(-c2csc(NN=C3CCCC3)n2)cc1 | 0 |
COc1cc2sn(CCCCN(C)Cc3ccccc3)c(=O)c2cc1OC | 2 |
CCN(CCCCn1sc2cc(OC)c(OC)cc2c1=O)Cc1ccc(N(C)C)cc1 | 2 |
COc1cc(Br)cc2cc(-c3ccccc3)c(=O)oc12 | 1 |
C#CCN1C(=O)C(=O)c2ccccc21 | 2 |
Cc1ccc([C@@]2(F)C[C@H]2N)cc1.Cl | 2 |
CC(=O)c1cccc(OCc2ccc(Br)cc2)c1 | 1 |
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HMGCR_4828 This dataset consists of ~5K MAOB inhibitors downloaded from ChEMBL. Each molecule with a Na counterion has been duplicated without the counterion. Molecules have been classified accordin to IC50 values into 3 classes: < 50 nM, <500 nM, > 500 nM.
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