smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
c1ccc(N=C(Nc2ccccc2)N2CCCCC2)cc1 | 0 |
c1ccc(N=C(N2CCCCC2)N(CCN2CCCCC2)c2ccccc2)cc1 | 0 |
CCN(CC)CCN(C(=Nc1ccccc1)N1CCCCC1)c1ccccc1 | 0 |
c1ccc(N=C(N2CCOCC2)N(CCN2CCOCC2)c2ccccc2)cc1 | 0 |
CCN(CC)CCN(C(=Nc1ccccc1)N1CCOCC1)c1ccccc1 | 0 |
NCCNC(=Nc1ccccc1)Nc1ccccc1 | 0 |
N#Cc1sc2c(c1OC(=O)c1ccccc1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | 0 |
N#Cc1sc2c(c1OC(=O)c1ccc(Cl)cc1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | 0 |
N#Cc1sc2c(c1OC(=O)c1ccc(Cl)cc1Cl)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | 0 |
COc1ccc(C(=O)Oc2c(C#N)sc3c2c(=O)n(-c2ccccc2)c(=S)n3-c2ccccc2)cc1 | 0 |
COc1cc(C(=O)Oc2c(C#N)sc3c2c(=O)n(-c2ccccc2)c(=S)n3-c2ccccc2)cc(OC)c1OC | 0 |
N#Cc1sc2c(c1OC(=O)c1ccco1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | 0 |
N#Cc1sc2c(c1OC(=O)c1cccs1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | 0 |
N#Cc1sc2c(c1OC(=O)c1ccc(C(F)(F)F)cc1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | 0 |
CC(=O)c1sc2c(c1OC(=O)c1ccccc1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | 0 |
CC(=O)c1sc2c(c1OC(=O)c1ccc(Cl)cc1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | 0 |
CC(=O)c1sc2c(c1OC(=O)c1ccc(Cl)cc1Cl)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | 0 |
COc1cc(C(=O)Oc2c(C(C)=O)sc3c2c(=O)n(-c2ccccc2)c(=S)n3-c2ccccc2)cc(OC)c1OC | 0 |
CC(=O)c1sc2c(c1OC(=O)c1ccco1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | 0 |
CC(=O)c1sc2c(c1OC(=O)c1cccs1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | 0 |
CCOC(=O)c1sc2c(c1OC(=O)c1ccccc1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | 0 |
CCOC(=O)c1sc2c(c1OC(=O)c1ccc(Cl)cc1Cl)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | 0 |
CCOC(=O)c1sc2c(c1OC(=O)c1ccc(OC)cc1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | 0 |
CCOC(=O)c1sc2c(c1OC(=O)c1cc(OC)c(OC)c(OC)c1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | 0 |
CCOC(=O)c1sc2c(c1OC(=O)c1ccco1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | 0 |
CCOC(=O)c1sc2c(c1OC(=O)c1cccs1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | 0 |
COC(=O)C(C#N)=C(Nc1ccccc1)N1CCCC1 | 0 |
COC(=O)C(C#N)=C(Nc1ccccc1)N1CCCCC1 | 0 |
COC(=O)C(C#N)=C(Nc1ccccc1)N1CCOCC1 | 0 |
COC(=O)C(C#N)=C(NCCN)Nc1ccccc1 | 0 |
COC(=O)C(C#N)=C(NCc1ccccc1)Nc1ccccc1 | 0 |
NCCCN(CCCN)CCN(CCN(CCCN)CCCN)CCN(CCCN)CCCN | 0 |
N#CCCN(CCC#N)CCN(CCN(CCC#N)CCC#N)CCN(CCC#N)CCC#N | 0 |
CCP(=O)(CC)C(Cl)Cl | 0 |
C=CCP(=O)(CC=C)C(Cl)Cl | 0 |
CCP(=O)(CC)C(Cl)(Cl)C(=O)NC | 0 |
CCP(=O)(CC)C(Cl)(Cl)C(O)C(Cl)(Cl)Cl | 0 |
CCP(=O)(CC)C(Cl)(Cl)C(O)C(C)(C)C | 0 |
CCP(=S)(CC)CCl | 0 |
COc1cc2ccc1OCc1cccc(n1)COc1ccc(cc1OC)C=NCCNCCN=C2 | 1 |
CCCCCCCCCCCCCCCCOP(=O)(O)OCC(NC(C)=O)C(=O)O.N | 0 |
CCCCCCCCCCCCOP(=O)(O)OCC(N)C(=O)O.N | 0 |
CCCCCCCCCCCCP(=O)(O)OCC(N)C(=O)O.N | 0 |
Cc1csc(CP(=O)(OC(C)C)OC(C)C)n1 | 0 |
COc1cc(C2c3cc4c(cc3OC(N3CCOCC3)C2C)OCO4)cc(OC)c1O | 0 |
COc1cc(C2c3cc4c(cc3OC(N3CCOCC3)C2C)OCO4)cc(OC)c1OC(C)=O | 0 |
COc1cc(C2c3cc4c(cc3OC(N3CCCCC3)C2C)OCO4)cc(OC)c1O | 0 |
COc1cc(C2c3cc4c(cc3OC(N3CCCC3)C2C)OCO4)cc(OC)c1O | 0 |
COc1cc(C2c3cc4c(cc3OC(O)C2C)OCO4)cc(OC)c1O | 0 |
CCN(CC)C1Oc2cc3c(cc2C(c2cc(OC)c(O)c(OC)c2)C1C)OCO3 | 0 |
COc1ccc(NC2Oc3cc4c(cc3C(c3cc(OC)c(O)c(OC)c3)C2C)OCO4)cc1 | 0 |
COc1cc(C2c3cc4c(cc3OC(NNC(N)=O)C2C)OCO4)cc(OC)c1O | 0 |
COc1cc(C2c3cc4c(cc3OC(NNc3ccccc3)C2C)OCO4)cc(OC)c1O | 0 |
COc1cc(C2c3cc4c(cc3OC(NN)C2C)OCO4)cc(OC)c1O | 0 |
COc1cc(C2c3cc4c(cc3OC(NNS(=O)(=O)c3ccc(C)cc3)C2C)OCO4)cc(OC)c1O | 0 |
COc1cc(C2c3cc4c(cc3OC(Nc3ccccc3)C2C)OCO4)cc(OC)c1O | 0 |
COc1cc(C2c3cc4c(cc3OC(NCCO)C2C)OCO4)cc(OC)c1O | 0 |
COc1cc(C2c3cc4c(cc3OC(NN=C(C)C)C2C)OCO4)cc(OC)c1O | 0 |
O=C(OCc1c(-c2ccccc2)nn(-c2ccccc2)c1COC(=O)Oc1ccccc1)Oc1ccccc1 | 0 |
NC(=O)OCc1c(-c2ccccc2)nn(-c2ccccc2)c1COC(N)=O | 0 |
ClCc1c(-c2ccccc2)nn(-c2ccccc2)c1CCl | 0 |
O=C(C=Cc1ccc(O)c(O)c1)OCCc1ccc2ccccc2c1 | 0 |
O=C(C=Cc1ccc(O)c(O)c1)OCCc1cccc2ccccc12 | 0 |
O=C(C=Cc1cc(O)c(O)c(O)c1)OCCc1ccccc1 | 0 |
O=C(C=Cc1ccc(F)c(F)c1)OCCc1ccccc1 | 0 |
COC(=O)c1ccc2c(O)c(O)ccc2c1 | 0 |
O=C(Cc1ccccc1)NCCc1ccc(O)c(O)c1 | 0 |
O=C(CCc1ccccc1)NCCc1ccc(O)c(O)c1 | 0 |
O=C(CCc1ccc(O)c(O)c1)NCCc1ccccc1 | 0 |
O=C(CCc1ccc(O)c(O)c1)NCCc1ccc(O)c(O)c1 | 0 |
O=C(CCc1ccc(O)c(O)c1)NCCc1cc(O)c(O)c(O)c1 | 0 |
C=CC(C)(C=Cc1ccc(O)cc1)CCC=C(C)C | 0 |
COc1c2c3c4c(c(OC)c(=O)c5c(O)cc(OC)c(c6c(OC)cc(O)c(c1=O)c63)c54)C(C(C)O)C2C(C)=O | 0 |
COc1c2c3c4c(c(OC)c(=O)c5c(O)cc(OC)c(c6c(OC)cc(O)c(c1=O)c63)c54)C(C(C)O)C2C(C)O | 0 |
Cc1cc(=O)oc2c(C)c3oc(CBr)cc3cc12 | 0 |
Cc1cc(=O)oc2c(C)c3oc(CBr)c(Br)c3cc12 | 0 |
CC(=O)N(C)CCc1c[nH]c2ccccc12 | 0 |
Cc1oc2c(C)c3oc(=O)cc(C)c3cc2c1CO | 0 |
Cc1oc2c(C)c3oc(=O)cc(C)c3cc2c1CCl | 0 |
COC1OC(CO)C(NC2=NC3C(O2)C(O)C(O)C3(O)CO)C(O)C1O | 0 |
CCOC(=O)CC(=O)Nc1cccc2sc3ncccc3c(=O)c12 | 0 |
CCOC(=O)c1c(O)nc2cccc3sc4ncccc4c1c23 | 0 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)C3(O)CCC4C5CCC6=CC(=O)CCC6(C)C5C(O)CC43C)O2)c(=O)[nH]c1=O | 1 |
CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] | 0 |
CN(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 0 |
Cc1ccc(N(C)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 | 1 |
Cc1ccc(N(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 | 0 |
CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] | 0 |
CN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 | 0 |
CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 0 |
CN(c1c(Cl)cccc1Cl)S(=O)(=O)c1ccccc1[N+](=O)[O-] | 0 |
CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1[N+](=O)[O-] | 1 |
CN(c1ccccc1Cl)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 0 |
Cc1ccccc1N(C)S(=O)(=O)c1ccccc1[N+](=O)[O-] | 0 |
CNc1ccc(Cl)cc1S(=O)(=O)c1ccccc1 | 1 |
CNc1ccc(C)cc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 0 |
CNc1ccc(Cl)cc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 0 |
CNc1c(Cl)cccc1S(=O)(=O)c1ccccc1[N+](=O)[O-] | 1 |
COc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 | 0 |
CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 | 0 |
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