smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COCn1c(C(=O)c2ccccc2)c(C)c(=O)[nH]c1=O | 1 |
C=CCC1C(CO[Si](C)(C)C(C)(C)C)OC(n2ccc(=O)[nH]c2=O)C1O[Si](C)(C)C(C)(C)C | 0 |
COC(=O)C=C1C(CO[Si](C)(C)C(C)(C)C)OC(n2ccc(=O)[nH]c2=O)C1O[Si](C)(C)C(C)(C)C | 0 |
Cc1cn(C(C)OCCO)c(=O)[nH]c1=O | 0 |
Cc1cn(COCC(O)C[N+](=O)[O-])c(=O)[nH]c1=O | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C12NC(C(=O)O)CS2 | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1CC=[N+]([O-])CC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 0 |
Cc1cn(C2CC(ONC(N)=O)C(CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O | 0 |
Cc1cn(C2CC3C(COC(=O)N3O)O2)c(=O)[nH]c1=O | 1 |
CC(=O)SCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O | 0 |
Cc1c(Cc2ccccc2)n(COCCCN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1=CC(=N)NO | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C12NC(C(N)=O)CS2 | 0 |
CCOC(=O)c1cc(C2(O)CCN(Cc3ccccc3)C2=O)c(-c2cc(C)no2)[nH]1 | 0 |
CCOC(=O)c1cc2c3ccn(Cc4ccccc4)c3c3c(C)noc3c2[nH]1 | 1 |
CCOC(=O)c1cc(-c2ccn(C(C)=O)c2)c(-c2cc(C)co2)[nH]1 | 1 |
CCOC(=O)c1ccc(C(O)C([Ac])C(=O)OC(C)(C)C)[nH]1 | 0 |
CCOC(=O)c1ccc(C(=O)n2ccnc2)[nH]1 | 0 |
COC1(OC)CCN(Cc2ccccc2)C1=O | 0 |
COC1CCN(N(C)C)O1 | 0 |
CCOC(=O)c1ccc(C(=O)C(C#N)=C2CCCN2C)[nH]1 | 0 |
CC(=O)c1cccn1C=C(OC(=O)OC(C)(C)C)c1ccc[nH]1 | 0 |
CN1CCCC1=C1C(=O)N(c2ccccc2)N=C1c1ccc[nH]1 | 0 |
CCOC(=O)c1ccc(C(=O)C(C(C)=O)=C2CCCN2C)n1C | 0 |
CCOC(=O)c1cc(Br)c(-c2onc(C)c2Br)n1C | 0 |
COC(=O)C=C(C)C=CCOC1CCCCO1 | 0 |
O=C(OC1=CCN(Br)C1=O)C1=C(O)C(=O)N(Br)C1 | 0 |
CCOC(=O)c1ccc(C(=O)C(C(C)=O)C(=O)OC(C)(C)C)n1C | 0 |
CCOC(=O)c1cc(C2CCN(c3ccccc3)C2=O)c(C(=O)C=C(C)O)[nH]1 | 0 |
CCOC(=O)c1cc(C2CCN(c3ccccc3)C2=O)c(C(=O)C=C(C)N)[nH]1 | 1 |
CCOC(=O)C=C(C=CCOC1CCCCO1)c1ccccc1 | 0 |
CCCCC(C=CCOC1CCCCO1)=CC(=O)OCC | 0 |
CC(=O)N1c2ccccc2C(C)C1c1[nH]c2ccccc2c1C | 0 |
CCOC(=O)c1ccc2c(=O)n3c(C(=O)OCC)ccc3c(=O)n12 | 0 |
CN1CCCC1=C1C(=O)c2cccn2C1=O | 0 |
CCOC(=O)c1ccc(C(=O)C(C(=O)OC(C)(C)C)=C2CCCN2C)n1C | 0 |
CCOC(=O)C(C(=O)c1ccc[nH]1)=C1CCCN1C | 0 |
CCOC(=O)c1cc(C2=CCNC2=O)c(-c2cc(C)no2)[nH]1 | 0 |
CCOC(=O)N1CC2(C)C=CC1C(C(=O)OC)C2 | 0 |
COC(=O)C1CC2(C)C=CC1N(C(=O)OCc1ccccc1)C2 | 0 |
COC(=O)C1CC2C=CC1N(C(=O)OCc1ccccc1)C2 | 0 |
CCOC(=O)N1CC2(C(=O)OC)C=CC1C(C(=O)OC)C2 | 0 |
C=CCN(c1cc(OC)c(NC(C)=O)cc1[N+](=O)[O-])S(C)(=O)=O | 0 |
C=CCN(c1cc(OC)c2[nH]cc(C)c2c1[N+](=O)[O-])S(C)(=O)=O | 0 |
C=CCN(c1cc(OC)c2[nH]c(C(=O)O)c(C)c2c1[N+](=O)[O-])S(C)(=O)=O | 0 |
COc1cc([N+](=O)[O-])cc2c1NC(=O)C2(C)SC | 0 |
COc1cc2[nH]c(=O)[nH]c2c2c(C)c[nH]c12 | 0 |
CCOC(=O)Nc1cc(NC(C=NNC(C)=O)C(=O)OCC)c(OC)cc1NC(C)=O | 0 |
COc1ccc2[nH]c(C(O)(Cc3cccnc3)Cc3cccnc3)cc2c1 | 0 |
Cn1c(C(O)C2(c3cccnc3)SCCCS2)cc2ccccc21 | 0 |
Cn1c2c(c3ccccc31)CC(=O)N1CCCC(C1)CC21OCCO1 | 0 |
COc1ccc2[nH]c3c(c2c1)CC(=O)N1CCCC(C1)CC31OCCCO1 | 0 |
COc1ccc2[nH]c3c(c2c1)CC(=S)N1CCCC(CC3=O)C1 | 0 |
O=C1Cc2c([nH]c3ccccc23)C2(CC3CCCCN13)OCCO2 | 0 |
Cn1c2c(c3ccccc31)CC(=O)N1CCCCC1C21OCCO1 | 0 |
S=C(NCCc1ccccn1)c1nc[nH]c1C(=S)NCCc1ccccn1 | 0 |
O=C(NNC(=O)c1ccccc1O)c1ccc(O)cc1 | 0 |
CC(=O)Oc1ccc(C=CC(=O)OCCOC(=O)C=Cc2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O | 0 |
O=C(NNC(=O)c1ccccc1O)c1cccc(Br)c1 | 0 |
O=C(NNC(=O)c1ccco1)c1ccco1 | 0 |
O=C(NNC(=O)c1ccccc1O)c1ccco1 | 0 |
O=C(NNC(=O)c1ccccc1O)c1cccs1 | 0 |
O=C(NNC(=O)c1cc2ccccc2[nH]1)c1cc2ccccc2[nH]1 | 0 |
O=C(NNC(=O)c1ccccc1Cl)c1ccccc1O | 0 |
Oc1ccccc1C=NN=Cc1ccccc1O | 0 |
O=C(NNC(=O)c1ccccc1Cl)c1ccccc1Cl | 0 |
O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 | 0 |
S=C(Nc1ccccn1)Nc1ccccc1Cl | 0 |
COc1ccccc1NC(=S)Nc1ccccn1 | 0 |
S=C(Nc1cccc(Cl)c1)Nc1ccccn1 | 0 |
Cc1cccc(NC(=S)Nc2ccccc2Cl)n1 | 0 |
COc1ccccc1NC(=S)Nc1cccc(C)n1 | 1 |
Cc1cccc(NC(=S)Nc2cccc(Cl)c2)n1 | 0 |
Cc1ccnc(NC(=S)Nc2ccccc2Cl)c1 | 0 |
COc1ccccc1NC(=S)Nc1cc(C)ccn1 | 0 |
Cc1ccnc(NC(=S)Nc2cccc(Cl)c2)c1 | 0 |
Cc1cc(C)nc(NC(=S)Nc2ccccc2Cl)c1 | 0 |
COc1ccccc1NC(=S)Nc1cc(C)cc(C)n1 | 0 |
Cc1cc(C)nc(NC(=S)Nc2cccc(Cl)c2)c1 | 0 |
Cc1cc(C)nc(NC(=S)Nc2ccc(Cl)cc2)c1 | 0 |
COc1ccc(NC(=S)Nc2cc(C)cc(C)n2)cc1 | 0 |
Cc1c(C=NNC(=S)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C | 0 |
Cc1c(C=NNC(=S)Nc2ccccc2Cl)c(=O)n(-c2ccccc2)n1C | 0 |
Cc1c(NC(=S)NN)c(=O)n(-c2ccccc2)n1C | 0 |
CC(=O)OCCCCN1C(=O)CSc2ccccc21 | 0 |
O=C1COc2cccnc2N1CCCCO | 0 |
Cc1c2cccc-2c(OCCO)cc2c1[nH]c1ccccc12 | 0 |
COc1ccc(C=CC(=O)c2nc3ccccc3[nH]2)cc1 | 0 |
O=C(C=Cc1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]1 | 0 |
COc1ccc(C=CC(=O)c2nc3ccccc3n2C)cc1 | 0 |
Cn1c(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)nc2ccccc21 | 0 |
CC12c3c4cccc3Oc3cc(N)cc(c31)Oc1cc(N)cc(c12)O4 | 0 |
Nc1cc2c3c(c1)Oc1cc(N)cc4c1C3c1c(cc(N)cc1O4)O2 | 1 |
CC12c3c4ccc(C=O)c3Oc3ccc(C=O)c(c31)Oc1ccc(C=O)c(c12)O4 | 0 |
CC12c3c4ccc(C=O)c3Oc3ccc(C=O)c(c31)Oc1c(C=O)ccc(c12)O4 | 0 |
NC12c3c4cccc3Oc3cccc(c31)Oc1cccc(c12)O4 | 0 |
Cc1ccc(S(=O)(=O)N(CCN2C(=O)c3ccccc3C2=O)c2cc3c4c(c2)Oc2cc(N(CCN5C(=O)c6ccccc6C5=O)S(=O)(=O)c5ccc(C)cc5)cc5c2C4(C)c2c(cc(N(CCN4C(=O)c6ccccc6C4=O)S(=O)(=O)c4ccc(C)cc4)cc2O5)O3)cc1 | 0 |
Cc1ccc(S(=O)(=O)N(CCNC(=O)c2cccc(O)c2O)c2cc3c4c(c2)Oc2cccc5c2C4(C)c2c(cccc2O3)O5)cc1 | 0 |
Cc1ccc(S(=O)(=O)N(CCN)c2cc3c4c(c2)Oc2cccc5c2C4c2c(cccc2O3)O5)cc1 | 0 |
COC(=O)C(=O)Nc1cc2c3c(c1)Oc1cccc4c1C3(C)c1c(cccc1O2)O4 | 1 |
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