smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=c1oc2ccccc2c2nc(O)c(NC34CC5CC(CC(C5)C3)C4)nc12 | 0 |
Cc1ccc(C(=O)C=C2Nc3c(c(=O)oc4ccccc34)N=C2NC23CC4CC(CC(C4)C2)C3)cc1 | 0 |
Cc1ccc(NCC(=O)N2CC(=O)Nc3ccccc32)cc1 | 0 |
Cc1ccc(NCC(=O)N2CC(=O)Nc3ccccc32)c(C)c1 | 0 |
CCOc1ccc(NCC(=O)N2CC(=O)Nc3ccccc32)cc1 | 0 |
CCOc1ccc(NCC(=O)N2CC(=O)Nc3cc(C)c(C)cc32)cc1 | 0 |
CCOc1ccc(N(CC(=O)N2CC(=O)Nc3cc(C)c(C)cc32)C(C)=O)cc1 | 0 |
COc1ccc(C=CC(=O)c2cc(C)ccc2OC(C)=O)cc1 | 0 |
O=C1C(=Cc2ccccc2)Oc2ccc(Cl)cc21 | 0 |
CN(C)c1ccc(C=C2Oc3ccc(Cl)cc3C2=O)cc1 | 0 |
C=CCN1C(=O)C(c2ccccc2)(c2ccccc2)NC1=S | 0 |
CC1(C)OC(=S)N(c2ccccc2)C12C=Cc1cc3ccccc3nc1S2 | 0 |
O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 | 0 |
Cc1nc(O)c2sc(=NN)n(-c3ccccc3)c2n1 | 0 |
Cc1nc2c(sc(=NN)n2-c2ccccc2)c(=O)n1C | 0 |
Cc1ccc(N2C(=O)C(=C3Sc4c(nc(C)n(C)c4=O)N3c3ccccc3)SC2=S)cc1 | 0 |
C=CCN1C(=C2SC(=S)N(c3ccc(C)cc3)C2=O)Sc2c1ncn(C)c2=O | 0 |
COc1ccc(C=Nn2cnc3c(c2=O)SC(=C2SC(=S)N(c4ccc(C)cc4)C2=O)N3c2ccccc2)cc1 | 0 |
Nc1c(Cl)ncnc1NCCCNc1ncnc(Cl)c1N | 0 |
Clc1ncnc2c1ncn2CCCCCCCCCCCCn1cnc2c(Cl)ncnc21 | 0 |
Oc1ncnc2c1nnn2CCCn1nnc2c(O)ncnc21 | 0 |
Oc1ncnc2c1nnn2CCCCCCCCCCCCn1nnc2c(O)ncnc21 | 0 |
C#CC1(O)CCC2C3CCc4cc(Oc5nc(F)nc(-c6c7ccccc7c7n6CCS7)n5)ccc4C3CCC21C | 0 |
C#CC1(O)CCC2C3CCc4cc(Oc5nc(F)nc(-c6c7ccccc7c7sc8ccccc8n67)n5)ccc4C3CCC21C | 0 |
N#Cc1c2ccccc2cn1-c1ccc(F)cc1 | 0 |
COc1ccc(S(=O)(=O)O)cc1C(=O)c1cc(S(=O)(=O)O)ccc1OC.N | 0 |
COc1ccc(S(=O)(=O)OC)cc1C(=O)c1cc(S(=O)(=O)OC)ccc1OC | 0 |
COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(S(=O)(=O)OC)c1OC | 0 |
CN(C)S(=O)(=O)c1cc(Cl)cc(Cc2cc(Cl)cc(S(=O)(=O)N(C)C)c2O)c1O | 0 |
COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(S(=O)(=O)O)c1OC.N | 0 |
COc1c(Cc2cc(Cl)cc(S(=O)(=O)N(C)C)c2OC)cc(Cl)cc1S(=O)(=O)N(C)C | 0 |
COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(S(=O)(=O)N(C)C)c1OC | 0 |
COc1ccc(S(=O)(=O)N(C)C)cc1C(=O)c1cc(S(=O)(=O)N(C)C)ccc1OC | 0 |
CCC1C(=O)OCc2c1cc1n(c2=O)CCC12OCCO2 | 0 |
CCN(CC)CCCNc1ncc(C)c2c1c1ccc3c(O)cccc3c1n2C | 0 |
CC(C)(CN1CCCCC1)C(=O)C=Cc1ccc(Br)cc1.Cl | 0 |
CC(C)C(=O)CC(c1ccc(Br)cc1)N1N=C(C(C)C)CC1c1ccc(Br)cc1 | 0 |
CC(C)C(C=Cc1ccc(Br)cc1)=NNC(N)=O | 0 |
CC(C)C(C=Cc1ccccc1)=NNC(=O)NN=C(C=Cc1ccccc1)C(C)C | 0 |
COC1CC(n2cnc3c(N)ncnc32)OC1CO | 0 |
C=CCOC1CC(n2cnc3c(N)ncnc32)OC1CO | 0 |
O=c1ccn(CC2OCC(CO)O2)c(=O)[nH]1 | 0 |
Cc1cn(CC2OCC(CO)O2)c(=O)[nH]c1=O | 0 |
N=c1ccn(CC2OCC(CO)O2)c(=O)[nH]1 | 0 |
Nc1ncnc2c1ncn2CC1OCC(CO)O1 | 0 |
Nc1nc(O)c2ncn(CC3OCC(CO)O3)c2n1 | 0 |
CCOC(=O)c1ccccc1NNC(=O)CCC(=O)O | 0 |
CCOC(=O)c1ccccc1NN1C(=O)C=CC1=O | 0 |
N#Cc1cccc(-n2[nH]c(=O)ccc2=O)c1 | 0 |
CCOC(=O)c1ccc(-n2[nH]c(=O)ccc2=O)cc1 | 0 |
O=C1C=CC(=O)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
Cn1c(=O)n(CC2CS2)c2ccccc21 | 0 |
O=c1n(CC2CO2)c2ccccc2n1CC1CS1 | 0 |
O=c1sc2ccccc2n1CC1CS1 | 0 |
Cn1c(=O)n(C2(C)CSC2)c2ccccc21 | 0 |
CC1(n2nc(-c3ccccc3)n(-c3ccccc3)c2=O)CSC1 | 0 |
O=c1n(CCCCn2c(=O)n(CC3CS3)c3ccccc32)c2ccccc2n1CC1CS1 | 0 |
O=c1n(CC2CS2)c2ccccc2n1CC1CS1 | 0 |
Cn1c(=O)n(C2(C)C[Se]C2)c2ccccc21 | 0 |
O=c1n(Cc2ccccc2)c2ccccc2n1CC1CS1 | 0 |
COP1(=O)Oc2ccccc2C(=O)C(C(F)(F)F)(C(F)(F)F)O1 | 0 |
O=C1c2ccccc2OP(=O)(OCC(F)(F)F)OC1(C(F)(F)F)C(F)(F)F | 0 |
Cc1ccc(-n2cc(C(=N)NO)c3ccccc3c2=O)cc1 | 0 |
CC1CCc2c(sc3ncnc(NN=Cc4ccc(Cl)cc4)c23)C1 | 0 |
CC1CCc2c(sc3ncnc(NN=Cc4ccc(Cl)c(Cl)c4)c23)C1 | 0 |
O=C(O)c1cc2c3nn(-c4ccccc4)c(=O)c-3c[nH]c2s1 | 0 |
C1=Nc2ccccc2Cn2nncc21 | 0 |
CCCC[Sn](CCCC)(CCCC)OC(=O)C(O)c1ccccc1 | 0 |
CCCC[Sn](CCCC)(OC(=O)C(OC(C)=O)c1ccccc1)OC(=O)C(OC(C)=O)c1ccccc1 | 0 |
CCCC[Sn](CCCC)(OC(=O)C(OC)c1ccccc1)OC(=O)C(OC)c1ccccc1 | 0 |
CC[Sn](CC)(OC(=O)C(OC(C)=O)c1ccccc1)OC(=O)C(OC(C)=O)c1ccccc1 | 0 |
CCCC[Sn](CCCC)(ON(C)C(=O)c1ccc(Br)cc1)ON(C)C(=O)c1ccc(Br)cc1 | 0 |
CC(C)OP(=O)(OC(C)C)C(N(C)C)P(=O)(OC(C)C)OC(C)C.C[Sn](C)(Cl)Cl | 0 |
CCOP(=O)(CP(=O)(OCC)OCC)OCC.Cl[Sn](Cl)(c1ccccc1)c1ccccc1 | 0 |
CCOP(=O)(CC(C)P(=O)(OCC)OCC)OCC.CC[Sn](Cl)(Cl)CC | 0 |
CCCC[Ge](CCCC)(CCCC)OC(=O)CCl | 0 |
CCCC[Ge](CCCC)(CCCC)OC(=O)CC(=O)c1ccccc1 | 0 |
CC[Ge](CC)(CC)OC(=O)CCC(=O)O[Ge](CC)(CC)CC | 0 |
CN(C)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12.Cl | 0 |
C[N+](C)(O)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12.Cl.[Cl-] | 0 |
COc1cccc2c(NCCCN(C)C)c3c([N+](=O)[O-])ccc(OC)c3nc12.Cl | 0 |
COc1cccc2c(NCCC[N+](C)(C)O)c3c([N+](=O)[O-])ccc(OC)c3nc12.Cl.[Cl-] | 0 |
CC(C)OP(=O)(OC(C)C)C1=NN(c2ccc([N+](=O)[O-])cc2)C(P(=O)(OC(C)C)OC(C)C)=NN1c1ccc([N+](=O)[O-])cc1 | 0 |
COP(=O)(OC)C(=NNc1ccc([N+](=O)[O-])cc1)NCc1ccccc1 | 0 |
CCC(=C(C#N)C#N)c1cc(OC)c(OC)c(OC)c1 | 0 |
COc1ccc(C(NC(=O)CC(C(=O)N(C)C(C)C(=O)O)N(C)C(=O)C2CCCN2C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(Cc2ccccc2)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)c2ccc(OC)cc2)cc1 | 0 |
COC(=O)C(C)N(C)C(=O)C(CC(N)=O)N(C)C(=O)C1CCCN1C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(Cc1ccccc1)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C | 0 |
COC(=O)C(C)N(C)C(=O)C(CC(N)=O)N(C)C(=O)C(Cc1ccccc1)N(C)C(=O)C1CCCN1C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C | 0 |
COC(=O)C(C)N(C)C(=O)C(CC(N)=O)N(C)C(=O)C1CCCN1C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C | 0 |
CC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C)C(Cc1ccccc1)C(=O)N(C)C(C(=O)N(C)C(C(=O)N1CCCC1C(=O)OCc1ccccc1)C(C)C)C(C)C | 0 |
COc1ccccc1C1(C)SCc2nc3ccccc3n21 | 0 |
Nc1nc(N)c2ncn(CCOC(c3ccccc3)P(=O)(O)O)c2n1.[NaH] | 0 |
N#CC(NNC(=O)Cc1ccccc1)c1ccccc1O | 0 |
N#CC(NNC(=O)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1 | 0 |
N#CC(NNC(=O)Cc1ccccc1)c1ccc(O)cc1 | 0 |
N#CC(NNC(=O)Cc1ccccc1)c1cccc(O)c1 | 0 |
COc1ccc(C(C#N)NNC(=O)Cc2ccccc2)cc1OC | 0 |
CN(C)c1ccc(C(C#N)NNC(=O)Cc2ccccc2)cc1 | 0 |
COc1cc(C(C#N)NNC(=O)Cc2ccccc2)cc(OC)c1OC | 0 |
N#CC(NNC(=O)Cc1ccccc1)c1c(O)ccc2ccccc12 | 0 |
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