smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
C=C(C)C1CC(=O)C2(C)CC3OC3(C)CCC=C(C)CCC12 | 0 |
COc1ccc(C=C2CN(C)CC(=Cc3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC.Cl | 0 |
Cc1ccc(C=C2CN(C)CC3=C2NC(=S)NC3c2ccc(C)cc2)cc1.Cl | 0 |
CN1CC(=Cc2ccccc2Cl)C2=C(C1)C(c1ccccc1Cl)NC(=S)N2.Cl | 0 |
COc1cc(C=C2CN(C)CC3=C2NC(=S)NC3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.Cl | 0 |
ON=C1C=Cc2nn(-c3ccccc3)nc2C1=NO | 0 |
Oc1ccccc1-n1nc2ccc3nonc3c2n1 | 0 |
O=[N+]([O-])c1ccc(-n2nc3ccc4nonc4c3n2)cc1 | 0 |
Cc1noc(C)c1-n1nc2ccc3nonc3c2n1 | 0 |
O=[N+]([O-])c1cc2nn[nH]c2c2nonc12 | 0 |
Brc1cc2nn(-c3ccccc3)nc2c2nonc12 | 0 |
O=[N+]([O-])c1c(O)c2nonc2c2nn(-c3ccccc3)nc12 | 0 |
O=[N+]([O-])c1ccc(-n2nc3ccc4c(no[n+]4[O-])c3n2)cc1 | 0 |
O=[N+]([O-])c1ccc(-n2nc3ccc4c(no[n+]4[O-])c3[n+]2[O-])c([N+](=O)[O-])c1 | 0 |
CN1C(=CN=O)C(C)(C)N(O)C1(C)C | 0 |
CC(CC1SCCCS1)=C(C)CC1SCCCS1 | 0 |
COCn1cc(C2=C(C)C(=O)C(C)=C(C)C2=O)cn1 | 0 |
Cc1nc(NCCNCCO)nc2c1C(=O)Nc1ccccc1N2 | 0 |
O=c1c(F)cn2c(=O)n1CCCCCCCn1c(=O)c(F)cn(c1=O)CCCCCCC2 | 0 |
Cn1c2ccccc2c(=O)c2[nH]c3ccccc3c21 | 0 |
COc1ccc(CC2NC(=O)C3CCCN3C2=O)cc1 | 0 |
O=C1NC(Cc2ccc(Cl)cc2)C(=O)N2CCCC12 | 0 |
O=C1NC(Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCCC12 | 0 |
O=C1NC(Cc2ccc(O)c(O)c2)C(=O)N2CCCC12 | 0 |
CCOP(=O)(OCC)C(Cc1ccc(OC)c(OC)c1)N=C(c1ccccc1)c1ccccc1 | 0 |
COC(=O)C(Cc1cn(C(C)=O)c2ccccc12)P(=O)(OC)OC | 0 |
NC(Cc1ccc(O)c(O)c1)P(=O)(O)O | 0 |
CCOP(=O)(OCC)C(N)Cc1ccc(OC)c(OC)c1.O=C(O)C(=O)O | 0 |
NC(Cc1c[nH]c2ccccc12)P(=O)(O)O | 0 |
CCOP(C)(=O)C(N)Cc1ccc(OC)c(OC)c1.O=C(O)C(=O)O | 0 |
COC(=O)C(=Cc1cn(C(C)=O)c2ccccc12)P(=O)(OC)OC | 0 |
CCOP(C)(=O)C(Cc1ccc(OC)c(OC)c1)=NO | 0 |
COP(=O)(OC)C(=Cc1c[nH]c2ccccc12)C(=O)O | 0 |
CC1(C)Oc2ccc(NC(=O)CCC(N)C(=O)O)cc2O1 | 0 |
O=C(CCC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)Nc1ccc(OCc2ccccc2)cc1 | 0 |
O=C(CCC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)Nc1cccc(OCc2ccccc2)c1 | 0 |
O=C(CCC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)Nc1ccc(OCc2ccccc2)cc1 | 0 |
Cc1ccc(S(=O)(=O)n2ccnc2)cc1 | 0 |
CCOC(=O)C(Cc1cn(S(=O)(=O)c2ccc(C)cc2)cn1)P(=O)(OCC)OCC | 0 |
COP(=O)(OC)C(=Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC=O | 0 |
CC(=O)OCc1cn(S(=O)(=O)c2ccc(C)cc2)cn1 | 0 |
COP(=O)(OC)C(NC=O)P(=O)(OC)OC | 0 |
NC(c1ccccc1)P(=O)(O)O | 0 |
CCOP(=O)(OCC)C(Cc1cn(S(=O)(=O)c2ccc(C)cc2)cn1)C(=O)O | 0 |
Cc1ccc(S(=O)(=O)n2cncc2CO)cc1 | 0 |
CC(=O)OCc1cncn1S(=O)(=O)c1ccc(C)cc1 | 0 |
CCCCCCCCCCCCCCCCCCOP(=O)(O)OCCC=C(c1cc(Cl)c(O)c(C(=O)O)c1)c1cc(Cl)c(O)c(C(=O)O)c1.N | 0 |
CCOC(=O)C1=C(c2ccccc2)C12N(Cc1ccccc1)C(=O)C2(c1ccccc1)c1ccccc1 | 0 |
CN(C)CCNc1nc2c(no[n+]2[O-])c2ccccc12.[O-][Cl+3]([O-])([O-])O | 0 |
c1cc2nnc1SCCSCCCSCCS2 | 0 |
c1cc2nnc1SCCSCCSc1ccc(nn1)SCCSCCS2 | 0 |
c1cc2nnc1SCCSCCSCCSc1ccc(nn1)SCCSCCSCCS2 | 0 |
c1ccc2c3nnc(c2c1)SCCSCCCSCCS3 | 0 |
c1ccc2c3nnc(c2c1)SCCCSc1nnc(c2ccccc12)SCCCS3 | 0 |
c1ccc2c3nnc(c2c1)SCCSCCSc1nnc(c2ccccc12)SCCSCCS3 | 0 |
COCC(N=CN1CCCc2ccccc2C1CCCCl)C(C)(C)C | 0 |
COC(=O)CCc1c(Cc2ccc[nH]2)[nH]c(C(=O)OCc2ccccc2)c1C | 0 |
COc1cc(OC)cc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c1.Cl | 0 |
O=C(NCP(=O)(c1ccccc1)c1ccccc1)OCc1ccccc1 | 0 |
CCOP(C)(=O)C(Cc1c[nH]c2ccccc12)C(=O)O | 0 |
CCOC(=O)C(=Cc1cn(C(C)=O)c2ccccc12)P(C)(=O)OCC | 0 |
CC(=O)OC(OC(C)=O)n1cc(C=O)c2ccccc21 | 0 |
CCOP(=O)(OCC)C(Cc1c[nH]c2ccccc12)C(=O)O | 0 |
COP(=O)(OC)C(Cc1cn(C(C)=O)c2ccccc12)C(=O)O | 0 |
CCOC(=O)C(Cc1cn(C(C)=O)c2ccccc12)P(=O)(OCC)OCC | 0 |
COP(=O)(OC)C(N)Cc1c[nH]c2ccccc12 | 0 |
COP(C)(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 | 0 |
COP(=O)(OC)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 | 0 |
COP(=O)(O)C(N)Cc1c[nH]c2ccccc12 | 0 |
CP(=O)(O)C(N)Cc1c[nH]c2ccccc12 | 0 |
CCOC(=O)C(=Cc1cn(C(C)=O)c2ccccc12)P(=O)(OC)OC | 0 |
COP(=O)(OC)C(=Cc1cn(C(C)=O)c2ccccc12)NC(C)=O | 0 |
CCOP(=O)(CN=C(c1ccccc1)c1ccccc1)OCC | 0 |
COC(=O)C(Cc1c[nH]cn1)N=C(c1ccccc1)c1ccccc1 | 0 |
OCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 | 0 |
CCCCSCCC(N)P(=O)(O)O | 0 |
CSCCC(NC(=O)OCc1ccccc1)P(=O)(O)c1ccccc1 | 0 |
CSCCC(NOC(=O)Cc1ccccc1)P(=O)(O)c1ccccc1 | 1 |
CC(=O)SCCC(NC(=S)Nc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1 | 0 |
CSCCC(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 | 0 |
CC(C)(C)OC(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)OCc1ccccc1 | 0 |
CCNC(=O)CNC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C | 1 |
CC(C)(C)OC(=O)C1CCCC1=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
CCOC(=O)C1CCCC1S(=O)(=O)c1ccc(C)cc1 | 0 |
CCC(C(=O)c1ccc(OC)c(OC)c1)N(C(=O)C(F)(F)F)C(C)c1ccccc1 | 0 |
c1ccc(COc2ccc(CC3SCCCS3)cc2)cc1 | 0 |
CCOC(=O)C(CCCC(C(=O)OCC)C(=O)OCC)C(=O)OCC | 0 |
CCC(NC(C)c1ccccc1)C(=O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.Cl | 0 |
O=C(NC1CCCC1C(=O)Nc1ccc(C(F)(F)F)cc1)OCc1ccccc1 | 0 |
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(N)=O | 0 |
NC(=O)C1CCCN1C(=O)C(N)Cc1ccccc1.O=C(O)C(F)(F)F | 0 |
CCC(NC(C)c1ccccc1)C(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.Cl | 0 |
CC(C)(C)OC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)NC1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(N)=O | 0 |
CC(=O)NC(CCCOC(C)=O)C(=O)NC(CCCOC(C)=O)C(=O)NC(CCCOC(C)=O)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)OCc1ccccc1 | 0 |
COC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccc(NC(=O)CCCC(C)=O)cc1)C(=O)NC(CCC(=O)OC)C(=O)OC | 0 |
CNC(=O)CCC(NC(C)=O)C(=O)NC(Cc1ccc(NC(=O)CCCCC(C)=O)cc1)C(=O)NC(CCC(=O)NC)C(=O)NC | 0 |
CNC(=O)CNC(=O)C(Cc1ccc(NC(=O)CCCCC(C)=O)cc1)NC(=O)C(CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C | 0 |
COC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)NC(CCC(=O)OC)C(=O)OC | 0 |
O=C1c2ccccc2C(=O)N1CC(O)COc1cccc2ccccc12 | 0 |
CC(C)(C)OC(=O)NCCc1ccc(N)cc1.Cl | 0 |
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