smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COc1c2occc2c(N=Cc2ccccn2)c2ccc(=O)oc12 | 0 |
CCOC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21 | 0 |
CCCCCCN1CCN(Cc2ccc(N(CC)CC)cc2)C(=O)C1=O | 0 |
CC(=O)O.CNCCNc1ccc2c3c(nn2CCNCCO)-c2c(O)ccc(O)c2C(=O)c13 | 0 |
Cc1cn(C2CC3OP(=O)(OCc4ccccc4)OCC3O2)c(=O)[nH]c1=O | 0 |
Cc1cn(C2CC3OP(=O)(C(C)(C)C#N)OCC3O2)c(=O)[nH]c1=O | 0 |
CN(C)P1(=O)NCC(C)(C)CO1 | 0 |
Nc1nc(S)nc2nc3c4ccccc4c4ccccc4c3nc12 | 0 |
Oc1nc2ccccc2c(O)c1-[n+]1ccccc1 | 0 |
O=S1(=O)CC(N2CCOCC2)C2=C(O1)c1sc(-c3ccccc3)nc1CC2 | 0 |
O=C1NC(Cc2ccccc2)C(=O)N2CSCC12 | 0 |
O=C1OC(=O)N2CSCC12 | 0 |
O=Nc1c2n[nH]c1CCCCCCCCC2 | 0 |
C=CCC(C=C=CCN(C)C)CO | 0 |
C=C=C(C)C(C(C)C)N1CCCC1 | 0 |
C=C=C(C)CN(CC)CC | 0 |
C=C=C(C)C(c1ccccc1)N(C)C | 0 |
O=C(N=NC(=O)N1CCOCC1)N1CCOCC1 | 1 |
O=C(N=NC(=O)N1CCCCC1)N1CCCCC1 | 0 |
CN1CCN(C(=O)N=NC(=O)N2CCN(C)CC2)CC1 | 0 |
CN(C)c1cc[n+](C2C(=O)c3ccccc3N(c3ccccc3)C2=O)cc1 | 0 |
CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)CCO3 | 0 |
COc1nc(N)nc2c1CSc1ccccc1-2 | 0 |
Cn1c(N)c2c(=O)n(C)c3c(c2c(C#N)c1=O)CCSc1ccccc1-3 | 0 |
c1cnc2c(c1)Oc1nc3ccccc3nc1S2 | 0 |
C=CCC1(c2ccc(OC)cc2)C=CC(=O)CC1 | 0 |
CCOC(CN(C)C(=O)OCC(Cl)(Cl)Cl)OCC | 0 |
O=C(CC1C=CCS1(=O)=O)NCc1ccccc1 | 0 |
C=C1c2ccccc2CCN1CC(=O)CC1C=CCS1(=O)=O | 0 |
CC(=NNC(=S)Nc1ccc(C(=O)O)cc1)c1ccccn1 | 0 |
CC[Sn]1(CC)OC(=O)O[Sn](CC)(CC)O1 | 0 |
CC=C(N=C=S)C(=O)OC1C(COC(C)=O)OC(C2(O)CC(=O)C(N)=C(C(=O)O)C2=O)C(O)C1OC1CC(OC)C(O)(C(C)OC(=O)C(C)CC)C(C)O1 | 0 |
Nc1nc(-c2ccccc2)nc2nc3c(nc12)-c1cccc2cccc-3c12 | 0 |
CC1=NNC(=O)C1N=Nc1c(C)n(C)n(-c2ccccc2)c1=O | 0 |
N#Cc1cc2ccccc2n(Cc2ccccc2)c1=O | 0 |
COC=C=CC(C)(C)OC | 0 |
CN1C(=O)C(=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 | 0 |
CN1C(=O)C(=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2cc(Br)ccc21 | 0 |
CC1(C)OC2C(CF)OC(n3cc(Br)c(=O)[nH]c3=O)C2O1 | 0 |
CCCC(O)(CCC)C1=NCCN1 | 0 |
CNC(=O)OCn1cnc(Cl)c1Cl | 0 |
CS(=O)CC(=O)c1ccccn1 | 0 |
O=C1NC(=O)C2=C(CCCC2)C1=Cc1ccccc1 | 0 |
Cc1cc(C)c(C2=NOC3c4ccccc4OCC23)c(C)c1 | 0 |
O=C(c1ccccc1)C12COc3ccccc3C1ON=C2c1ccccc1 | 0 |
COc1ccccc1C=CC(=O)c1ccccc(=O)c1O | 0 |
COc1ccc(C=CC(=O)c2ccccc(=O)c2O)cc1 | 0 |
Cc1ccc2c(c1)nc(-c1ccccn1)n2CCc1ccccn1 | 0 |
CC(C)=CCc1cc2c(cc1O)OCC1c3cc4c(cc3OC21)OCO4 | 0 |
c1cc2cc3c(cc2o1)OCC1c2cc4c(cc2OC31)OCO4 | 0 |
O=C1C(=Cc2ccc(O)cc2)Oc2cc(O)ccc21 | 0 |
CC(=CCOc1ccc2ccc(=O)oc2c1)CC1C=C(C)C(=O)O1 | 0 |
N=C(N)NCCCCCCC(=O)NC(O)C(=O)NCCCCNCCCN | 0 |
CC(=O)O.Nc1nc(O)nc2nc3c(nc12)-c1cccc2cccc-3c12 | 0 |
CN(C)C=O.Oc1nc(O)c2nc3c(nc2n1)-c1cccc2cccc-3c12 | 0 |
NCCSC(C[N+](=O)[O-])c1ccccc1Cl | 0 |
CCCCCC(C)(O)C1=NCCN1 | 0 |
[O-][n+]1c2ccccc2cc2c1c1ccccc1n2O | 0 |
COn1c2ccccc2c2c1cc1cccc[c-]1[n+]2=O | 0 |
Cn1c2ccccc2c2[nH]c3ccccc3c(=O)c21 | 0 |
O=c1oc2c(ccc3nc(-c4ccccc4)sc32)c(N2CCOCC2)c1Cl | 0 |
COc1ccc2[nH]c(C[PH](c3ccccc3)(c3ccccc3)c3ccccc3)cc2c1 | 0 |
COc1cc2c[n+](C)c3c(c2cc1OC)Cc1cc(OS(C)(=O)=O)c(OC)cc1-3 | 0 |
NC(=O)C1=CC2C3C=CC2(O)C(=O)OC3O1 | 0 |
O=C1CN2Cc3c(sc4c3CCCC4)NC2=N1 | 0 |
O=C(Nc1cccc(NC(=O)c2nnn[nH]2)n1)c1nnn[nH]1 | 0 |
Cc1nc2ccccc2c2nnc(SCC(=O)N(Cc3ccccc3)c3ccccc3)n12 | 0 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N2CCOCC2C#N)C(O)C(C)O1 | 0 |
CCc1n[nH]c(CC)c1CCCCCCOc1ccc(OC)cc1Cl.CS(=O)(=O)O | 0 |
Cc1nc2ccc3c(ccc4nc(C)c(N=Nc5ccc(C(=N)N)cc5)c(O)c43)c2c(O)c1N=Nc1ccc(C(=N)N)cc1 | 0 |
CNc1nc2c(C)ccc3[nH]c(N(C)C)nc3c-2n1 | 0 |
NCP1(=O)CNC(=O)NC1 | 0 |
CCOC1CSc2ccccc2C(c2ccccc2)=N1 | 1 |
COC(=O)C1=C(N)SSC1=C[N+](=O)[O-] | 0 |
COC(=O)C1=C(N)SSC1=C(N=Nc1ccc([N+](=O)[O-])cc1)[N+](=O)[O-] | 0 |
O=C(Nc1nc(-c2ccccc2)cs1)OCC(Cl)(Cl)Cl | 0 |
CC[n+]1c(-c2cnccn2)n(C)[nH]c1=S | 0 |
NCCCNCCSSCCNCCCN.O=P(O)(O)O | 0 |
CCOC(=O)C1Sc2c(c(=O)n(C)c3ccccc23)C1=O | 0 |
Brc1ccc(-c2ccc3nnnn3n2)s1 | 0 |
CC1(C)C(=O)NC(=O)c2ccccc21 | 0 |
O=S(Cl)C(Cl)=C(Cl)Cl | 0 |
Cc1nsnc1CCO | 0 |
Cc1nc(Nc2ccccc2C)c2ccsc2n1 | 0 |
Cc1nc(Nc2ccccc2Cl)c2ccsc2n1 | 0 |
CC(=O)c1ccc2c(c1)NC(=O)CC(C)N2 | 0 |
CC1CC(=O)Nc2cc(C(F)(F)F)ccc2N1 | 0 |
CC(=O)N1N=C(C)C2ON=C(c3ccc(Cl)cc3)P21 | 0 |
CC1=NN(c2ccccc2)[As]2ON=C(c3ccc(Cl)cc3)C12 | 0 |
CSC1=Nc2ccccc2SC(c2ccccc2)C1c1ccccc1 | 0 |
CC1(C)C2CCC(C2)C1C=C1SC(=S)NC1=O | 0 |
CSC1=Nc2sc3c(c2CN1)CCCC3 | 0 |
C[n+]1c(-c2ccc(C=NNC(=N)N)cc2)cn2ccccc21.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1 | 0 |
NC(CCSCc1ccccc1)P(=O)(O)O | 0 |
NC(CCSSCCC(N)P(=O)(O)O)P(=O)(O)O | 0 |
CS(=N)(=O)CCC(N)P(=O)(O)O | 0 |
CCCCS(=N)(=O)CCC(N)P(=O)(O)O | 0 |
CCOC(=O)c1sc2nc(CN3CCOCC3)nc(O)c2c1C | 0 |
CNC(=O)c1ccccc1CNC(=S)Nc1cccc(C)c1 | 0 |
N=C1NCc2c(sc3c2CCCC3)N1 | 0 |
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