smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CCOC(=O)C(NCc1cccc(C(F)(F)F)c1)(NC(=O)c1ccccc1)C(F)(F)F | CI | 0 |
N#Cc1nc(CCC(C(=O)O)N2C(=O)c3ccccc3C2=O)oc1N | CI | 0 |
N#Cc1nc(CCCN2C(=O)c3ccccc3C2=O)oc1N | CI | 0 |
COc1c(C)c2nc3ccccc3nc2c2c(O)ccnc12 | CI | 0 |
CCOc1ccnc2c(OC)c(C)c3nc4ccccc4nc3c12 | CI | 0 |
CC(=O)Oc1c(Cl)cc(C(=CCCC2CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)c2cc(Cl)c(OC(C)=O)c(C(=O)OCc3ccccc3)c2)cc1C(=O)OCc1ccccc1 | CI | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(O)c(C(=O)OCc6ccccc6)c5)c5cc(Cl)c(O)c(C(=O)OCc6ccccc6)c5)CCC4(C)C3CCC12C | CI | 0 |
O=C1c2ccccc2C(=O)c2c(NCCNC(=O)C3CCCN3)ccc(NCCNC(=O)C3CCCN3)c21 | CI | 0 |
CC(C)(C)OC(=O)N1CCCC1C(=O)NCCNc1ccc(NCCNC(=O)C2CCCN2C(=O)OC(C)(C)C)c2c1C(=O)c1ccccc1C2=O | CI | 0 |
COC1CC(OC2C(C)OC(OC3C(C)OC(OC4C(O)CC(OC5CCC6(C)C(=CCC7(O)C6CC(OC(=O)C=Cc6ccccc6)C6(C)C(O)(C(C)=O)CCC76O)C5)OC4C)CC3OC)CC2OC)OC(C)C1O | CI | 0 |
COC1CC(OC2C(C)OC(OC3C(C)OC(OC4C(C)OC(OC5CCC6(C)C(=CCC7(O)C6CC(OC(=O)C=Cc6ccccc6)C6(C)C(O)(C(C)=O)CCC76O)C5)CC4OC)CC3OC)CC2OC)OC(C)C1O | CI | 0 |
O=C1C(=Cc2ccccc2)N=C2Sc3c(O)ncnc3N12 | CI | 0 |
COc1ccc(C=C2N=C3Sc4c(O)ncnc4N3C2=O)cc1 | CI | 0 |
NC1=C(N2CCCCC2)C(=O)NC2=NC(=Cc3ccccc3)C(=O)N21 | CI | 0 |
COc1ccc(C=C2N=C3NC(=O)C(N4CCCCC4)=C(N)N3C2=O)cc1 | CI | 0 |
NC(=S)Nc1nc(S)nc2c1SC1=NC(=Cc3ccco3)C(=O)N12 | CI | 0 |
O=C1C(=Cc2ccco2)N=C2Sc3c(O)ncnc3N12 | CI | 0 |
S=C1N=C(Cl)C(=Cc2ccccc2)N1 | CI | 0 |
COc1ccc(C=C2NC(=S)N=C2Cl)cc1 | CI | 0 |
C1CCNCC1.O=C1NC(=S)NC1=Cc1ccccc1O | CI | 0 |
C1CCNCC1.CN(C)c1ccc(C=C2NC(=S)NC2=O)cc1 | CI | 0 |
O=C1NC(N2CCCCC2)=NC1=Cc1cccs1 | CI | 0 |
O=C1NC(N2CCCC(CO)C2)=NC1=Cc1cccs1 | CI | 0 |
CCn1c(=O)ccc2ccc(N(CCO)CCO)nc21 | CI | 0 |
Cn1c(=O)ccc2ccc(N(CCO)CCO)nc21 | CI | 0 |
CCn1cc2c(=O)n3ncn(-c4ccc(Br)cc4)c3nc2n1 | CI | 0 |
Cn1cc2c(=O)n3ncn(-c4ccc(Br)cc4)c3nc2n1 | CI | 0 |
O=C1CCC(=O)N1n1c(Cc2ccccc2)n[nH]c1=O | CI | 0 |
O=C1CCC(=O)N1n1c(Cc2ccc(Cl)cc2)n[nH]c1=O | CI | 0 |
O=c1[nH]nc(-c2ccccc2)n1-n1cccc1 | CI | 0 |
Cc1ccc(C)n1-n1c(-c2ccccc2)n[nH]c1=O | CI | 0 |
Cc1n[nH]c(=O)n1-n1cccc1 | CI | 0 |
CCc1n[nH]c(=O)n1-n1c(C)ccc1C | CI | 0 |
N#Cc1nnn(C2CCCCC2)c1O | CI | 0 |
CNC(=O)c1nnn(C2CCCCC2)c1S | CI | 0 |
CC1(C)C[N+]23CCC[N+]4(CCC2)CC(C)(C)[SH+][Ni-2]34[SH+]1 | CI | 0 |
C1C[N+]23CCC[N+]4(C1)CC[SH+][Ni-2]24[SH+]CC3 | CI | 0 |
Cc1ccsc1C=NNc1nncc2ccccc12 | CI | 0 |
Cc1ccc(C=NNc2nncc3ccccc23)s1 | CI | 0 |
Cc1ccsc1C=NNc1nc2ccccc2s1 | CI | 0 |
Cc1ccc(C=NNc2nc3ccccc3s2)s1 | CI | 0 |
Cc1ccsc1C=NNc1cnccn1 | CI | 0 |
Cc1ccc(C=NNc2cnccn2)s1 | CI | 0 |
Cc1ccsc1C=NNc1ncccn1 | CI | 0 |
Cc1ccc(C=NNc2ncccn2)s1 | CI | 0 |
Cc1ccsc1C=NNc1ccccn1 | CI | 0 |
Cc1ccc(C=NNc2ccccn2)s1 | CI | 0 |
Cc1ccsc1C=NNC1=NCCN1 | CI | 0 |
Cc1ccc(C=NNC2=NCCN2)s1 | CI | 0 |
O=C1CCOc2cc(ccc2O)CCN1 | CI | 0 |
COC(=O)C1Cc2ccc(OC)c(c2)OCCC(=O)N1 | CI | 0 |
CCOC(=O)CNC(=O)CNC(=O)CNC(=O)CNNc1c(OCc2ccccc2)c(=O)c1=O | CI | 0 |
CCOC(=O)CNc1c(OCc2ccccc2)c(=O)c1=O | CI | 0 |
CC1N=NC([S-])=NC1=O.[Cl-].[Pt] | CM | 1 |
CC1N=NC([S-])=NC1=O.[Pd+2] | CI | 0 |
CC(=O)NC1C(OCC(=O)NC(C)C(=O)NC(CCC(=O)NCCCCCNc2ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c23)C(N)=O)C(O)C(CO)OC1(C)OCc1ccccc1 | CI | 0 |
CC(=O)NC1C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NCCCCCNc2ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c23)C(N)=O)C(O)C(CO)OC1(C)OCc1ccccc1 | CI | 0 |
CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O | CI | 0 |
CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OC(C)C(=O)NC(C(=O)NC(CCC(=O)NCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O)C(C)C | CI | 0 |
CC1=[O+][Co-4]23(NCC[N+]2(CCCl)CCCl)([O+]=C(C)[C-]1[N+](=O)[O-])[O+]=C(C)[C-]([N+](=O)[O-])C(C)=[O+]3.[O-][Cl+3]([O-])([O-])[O-] | CI | 0 |
CC1=[O+][Co-4]23(NCC[N+]2(CCCl)CCCl)([O+]=C(C)[C-]1CN(C)C)[O+]=C(C)[C-](CN(C)C)C(C)=[O+]3.[H+].[H+].[O-][Cl+3]([O-])([O-])[O-] | CI | 0 |
CC(C(O)Cc1ccccc1)N(C)N=Nc1ccc([N+](=O)[O-])cc1 | CI | 0 |
Cc1ccc(N=NN(C)C(C)C(O)Cc2ccccc2)cc1 | CI | 0 |
COc1ccc(C=NNC(=O)c2cnc3[nH]c(=O)n(C)c(=O)c3c2)cc1 | CI | 0 |
Cc1nc2c(cc1C(=O)NN=Cc1ccc([N+](=O)[O-])cc1)c(=O)n(C)c(=O)n2C | CI | 0 |
N#CC(=NNc1[nH]cnc1C(N)=O)C(=O)Nc1ccccc1 | CI | 0 |
Cc1ccccc1NC(=O)C(C#N)=NNc1[nH]cnc1C(N)=O | CI | 0 |
CCOC(=O)c1nnsc1NN=Cc1ccc([N+](=O)[O-])cc1 | CI | 0 |
NC(=O)c1nnsc1NN=Cc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CNC(=O)c1nnn(Cc2ccccc2)c1S | CI | 0 |
NC(=O)c1nnn(Cc2ccccc2)c1N | CI | 0 |
COC(=O)c1cc(C#N)[nH]c1-c1ccsc1 | CI | 0 |
COC(=O)c1c(C#N)[nH]c(-c2ccsc2)c1C(=O)OC | CI | 0 |
O=C1c2sc(-c3ccc(F)cc3)cc2-n2cccc21 | CI | 0 |
O=C1c2sc(-c3ccc(Cl)cc3)cc2-n2cccc21 | CI | 0 |
O=c1onc2n1-c1cc(Cl)ccc1C(=S)N1CSCC21 | CI | 0 |
O=c1onc2n1-c1ccc(Cl)cc1C(=S)N1CSCC21 | CI | 0 |
S=C1c2ccccc2N=C(NC2CCCC2)C2CSCN12 | CI | 0 |
S=C1c2cc(Cl)ccc2N=C(NC2CCCC2)C2CSCN12 | CI | 0 |
CC1=CC(C)(C)C2OC3(O)CC4(C)C(c5ccoc5)OC5(C(C)C)CC4C4(C3)OC1(O)C2(O)C4O5 | CI | 0 |
CC(=O)OC12C3OC4(O)CC5(C)C(c6ccoc6)OC6(C(C)C)CC5C(C4)(OC1(O)C(C)=CC3(C)C)C2O6 | CI | 0 |
CC(=O)Nc1ccc(OC2=CCN(C)CC2)cc1 | CI | 0 |
CCCN(CCC)CCc1ccc(OC2=CCN(C)CC2)cc1.O=C(O)C(=O)O | CI | 0 |
Cn1c(COC(=O)Nc2ccccc2)c(COC(=O)Nc2ccccc2)c2ccc3ccccc3c21 | CI | 0 |
Cn1c(COC(=O)Nc2ccccc2)c(COC(=O)Nc2ccccc2)c2ccc3cc(Cl)c(Cl)cc3c21 | CI | 0 |
CC1CC(=O)Nc2nc3ccccc3n21 | CI | 0 |
CC1Cn2c(nc3ccccc32)NC1=O | CI | 0 |
COc1cc(OC)c2c(O)c3c(cc2c1)CC(C)(C)CC3=O | CI | 0 |
CC(C)=CCOc1cc(O)c2c(O)c3c(cc2c1)CC(C)(C)CC3=O | CI | 0 |
COc1ccc(-c2ncnc(-c3ccc(OC)c(OC)c3)n2)cc1OC | CI | 0 |
O=[N+]([O-])c1cccc(-c2ncnc(-c3cccc([N+](=O)[O-])c3)n2)c1 | CI | 0 |
COC(=O)c1cnn2c1n[n+]([O-])c1ccccc12 | CI | 0 |
N#Cc1cnn2c1n[n+]([O-])c1ccc(Cl)cc12 | CI | 0 |
CCC(O)C(C)C=C1SCCCS1 | CI | 0 |
CCCCCC(O)C(C)C=C1SCCCS1 | CI | 0 |
Cc1ccc(C(=O)Nc2ccc(CP(=O)(O)O)cc2)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(CP(=O)(O)O)cc4)ccc3C)c2)c1.[NaH] | CM | 1 |
Cc1ccc(C(=O)Nc2ccc(CP(=O)(O)O)cc2CP(=O)(O)O)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(CP(=O)(O)O)cc4CP(=O)(O)O)ccc3C)c2)c1.[NaH] | CI | 0 |
Cc1ccc(C(=O)Nc2ccc(CP(=O)(O)O)cc2)cc1NC(=O)c1cccc(N)c1 | CI | 0 |
Cc1ccc(C(=O)Nc2ccc(CP(=O)(O)O)cc2CP(=O)(O)O)cc1NC(=O)c1cccc(N)c1 | CI | 0 |
Cc1ccc(C(=O)Nc2ccc(CP(=O)(O)O)cc2)cc1NC(=O)Nc1cc(C(=O)Nc2ccc(CP(=O)(O)O)cc2)ccc1C.[NaH] | CI | 0 |
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