smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(C)(C)c1ccc2c(c1)CNCCNCc1cc(C(C)(C)C)ccc1OCC1(CO2)COc2ccc(C(C)(C)C)cc2CNCCNCc2cc(C(C)(C)C)ccc2OC1 | 0 |
CC(C)(C)c1ccc2c(c1)CNCCNCCNCc1cc(C(C)(C)C)ccc1OCC1(CO2)COc2ccc(C(C)(C)C)cc2CNCCNCCNCc2cc(C(C)(C)C)ccc2OC1 | 0 |
COc1ccc(O)c(C=NNC(=S)N2CCCCC2)c1 | 0 |
O=[N+]([O-])c1ccc(O)c(C=NNC(=S)N2CCCCC2)c1 | 0 |
S=C(NCCc1ccccn1)NN=C(c1ccccc1)c1ccccn1 | 0 |
CN(CCc1ccccn1)C(=S)NN=C(c1ccccc1)c1ccccn1 | 0 |
S=C(NN=C(c1ccccc1)c1ccccn1)N(Cc1ccccn1)Cc1ccccn1 | 0 |
S=C(NN=Cc1ccccn1)N(Cc1ccccn1)Cc1ccccn1 | 0 |
CC(=NNC(=S)N(C)CCc1ccccn1)c1cnccn1 | 0 |
CC(=NNC(=S)NCCc1ccccn1)c1cnccn1 | 0 |
CC(=NNC(=S)N(Cc1ccccn1)Cc1ccccn1)c1cnccn1 | 0 |
COc1ccc(NC(=S)NN=Cc2ccc(NC(C)=O)cc2)cc1 | 0 |
O=C(NN=C(c1ccccc1)c1ccccn1)NC1CCCCC1 | 0 |
S=C(NN=C(c1ccccc1)c1ccccn1)NC1CCCCC1 | 0 |
NNC(=S)NCCNC(=S)NN | 0 |
CN(CCN(C)C(=S)NN)C(=S)NN | 0 |
NNC(=S)N1CCN(C(=S)NN)CC1 | 0 |
CNC(=S)NN=C(C)c1cc(OC)ccc1O | 0 |
COc1ccc(O)c(C(C)=NNC(=S)N(C)C)c1 | 0 |
CNC(=S)NN=C(C)c1ccc(OC)cc1O | 0 |
COc1ccc(C(C)=NNC(=S)N(C)C)c(O)c1 | 0 |
CNC(=S)NN=C(C)c1cc(OC)c(OC)cc1O | 0 |
CN1COCc2cc3cc4c(cc3nc21)OCCO4 | 0 |
CN1Cc2cc3cc4c(cc3nc2N(C)C1)OCCO4 | 0 |
CC1=CC(C)=[N+]2C(c3ccccc3)=S3[Pt+2]24N1C(c1ccccc1)=S4[Pt+2]31S2=C(c3ccccc3)N3C(C)=CC(C)=[N+]4C(c5ccccc5)=S1[Pt+2]342.[Cl-] | 0 |
CC1=CC(C)=[N+]2C(c3ccccc3)=[S+][Pd-2]23[S+]=C(c2ccccc2)N13.[Cl-] | 0 |
Cl.NC1CC(=O)c2c1sc(Cl)c2Cl | 0 |
Cl.NC1CC(=O)c2c(Br)csc21 | 0 |
Cl.NC1CC(=O)c2cc(Br)sc21 | 0 |
O=C1NC2c3c(Cl)sc(Cl)c3C(=NO)C2O1 | 0 |
Cc1cc2c(s1)C(N)CC2=O.Cl | 0 |
Cl.NC1CC(=O)c2sc(I)cc21 | 0 |
Cl.NC1CC(=O)c2c(I)sc(I)c21 | 0 |
Cl.NC1CC(=O)c2csc(Br)c21 | 0 |
O=C1NC2c3c(Cl)sc(Cl)c3C(=O)C2O1 | 0 |
O=C1NC2c3c(Cl)sc(Cl)c3C(O)C2O1 | 0 |
Cn1c(=O)c2c(nc3sc4ncccc4c(=O)n32)n(C)c1=O | 0 |
Cn1c(=O)c2c(nc3sc4ccccc4c(=O)n32)n(C)c1=O | 0 |
COc1ccc2c(c1)OC1c3ccccc3OCC21 | 0 |
Oc1ccc2c(c1)OCC(O)(c1ccccc1O)C2 | 0 |
Oc1ccc2c(c1)OCC1c3ccccc3OC21 | 0 |
CCOC(=O)C1C2NC(=O)NC1(C)Oc1ccccc12 | 0 |
COC(=O)C1C2NC(=S)NC1(C)Oc1ccccc12 | 0 |
Br.CC12CC(c3ccccc3O1)N1Cc3ccccc3CSC1=N2 | 0 |
Br.CC12CC(c3ccccc3O1)N1CCSC1=N2 | 0 |
Br.CC12CC(c3ccccc3O1)N1CCCSC1=N2 | 0 |
Br.CC12CC(c3ccccc3O1)N1CCCCSC1=N2 | 0 |
C#CC1NC(=O)C1N(CC)CC | 0 |
CCN(CC)C1C(=O)NC1C#Cc1ccccc1 | 0 |
O=C1NC(c2ccccc2)C1N(Cc1ccccc1)Cc1ccccc1 | 0 |
CCC1NC(=O)C1NC(=O)OC | 0 |
CCC1C(NC(=O)OC)C(=O)N1C(C)c1ccccc1 | 0 |
CC(CCC1=NCCN1)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C | 0 |
CC(CCC1=NCCN1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C | 0 |
CC(CCC1=NCCN1)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C | 0 |
Cc1ccnc2sc3ccccc3c(=O)c12 | 0 |
Cc1ccnc2[nH]c3ccccc3c(=O)c12 | 0 |
Cc1ccnc2c1c(=O)c1ccccc1n2C | 0 |
c1ccc2c(c1)sc1nccc3ccnc2c31 | 0 |
O=S1(=O)c2ccccc2-c2nccc3ccnc1c23 | 0 |
COc1ccc(OC)c2c3c([nH]c12)C(=O)Nc1nc(N)nc(N)c1C3 | 0 |
CC1(C)CC2C(O)C(CO)=C3C(=O)C(O)C3(C)C2C1 | 0 |
COc1ccc2nc3cc(Cl)ccc3c(NCCNC(=O)Cn3c(=O)n(C)c(=O)c4c3nc3c(c(=O)n(C)c(=O)n3C)[n+]4[O-])c2c1 | 0 |
Cn1c(=O)c2nc3c(=O)n(C)c(=O)n(CC(N)=O)c3nc2n(C)c1=O | 0 |
Cc1cccc(CP(Cc2cccc(C)c2)CC2(Cp3c4ccccc4c4ccccc43)COC2)c1 | 0 |
COC(=O)C1=C(C)N2C(C(=O)O)CSC2(C)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 | 0 |
COC(=O)C1=C(C)N2C(C(=O)O)COC2(C)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 | 0 |
Cn1c(=O)c2sc3cc4c(cc3c2c2ccccc21)sc1c(=O)n(C)c2ccccc2c14 | 0 |
Cn1c(=O)c2sc3c4sc5c(=O)n(C)c6ccccc6c5c4sc3c2c2ccccc21 | 0 |
CCCN(CCC)C1CCc2c(ccc3cc[nH]c23)C1 | 0 |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCNc1ccc([N+](=O)[O-])cc1 | 0 |
FC(F)(F)c1cccnc1Sc1nc2ccccc2s1 | 0 |
CC(C)C(=O)NCCC(CNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C | 0 |
COC(=O)c1cc(=O)n(-c2ccc3nn(C)nc3c2)cc1C(=O)OC | 0 |
Cn1nc2ccc(Nc3cc(O)nc4ccc5nn(C)nc5c34)cc2n1 | 0 |
COc1cc2c(SCCN(C)C)nc3ccccc3c2c2ccccc12 | 0 |
CCN1CCN(c2nc3ccccc3c3c2CCOc2ccccc2-3)CC1 | 0 |
CN(C)CCCNc1c(C#N)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] | 0 |
Cc1nc2c(ccc3[nH]c4ccccc4c32)s1 | 0 |
COC(=O)c1sc2c(=O)c(C(=O)OC)c(C(=O)OC)sc2c(=O)c1C(=O)OC | 0 |
COc1ccc(C2(CC(C)O)SCCCS2)cc1 | 0 |
N#CC1=C(C#N)C(=C(C#N)C(C#N)C#N)NC1=N.[NaH] | 0 |
CCOC(=O)C1=CNC(=C(C)C(=O)OC)SC1C(=O)OCC | 0 |
CSC1=NC(c2ccccc2)CS1 | 0 |
CCOP(=O)(OCC)c1ccc(O)nc1-c1cccs1 | 0 |
CCOP(=O)(OCC)c1c(C(=O)OC)cc(O)nc1-c1ccc(C)cc1 | 0 |
CC1c2cc(c3c(c2O)CN(C(C)C2CCCCC2)CO3)C(C)c2cc(c3c(c2O)CN(C(C)C2CCCCC2)CO3)C(C)c2cc(c3c(c2O)CN(C(C)C2CCCCC2)CO3)C(C)c2cc1c1c(c2O)CN(C(C)C2CCCCC2)CO1 | 0 |
COC(=O)C12CSCC1(C(=O)OC)NC(c1ccccc1O)C2 | 0 |
C1CSC2=C(S1)SC1=C(S2)SC(=C2SC3=C(SC4=C(SCCS4)S3)S2)S1 | 0 |
C1COC2SC3=C(SC(=C4SC5=C(SCCS5)S4)S3)SC2O1 | 0 |
CC(=O)n1nc(-c2[nH]c(C)c(-c3nn(C(C)=O)c(=S)o3)c2C)oc1=S | 0 |
NC(=O)c1ncn2c1CNC(=O)C2 | 0 |
O=c1[nH]c2nc[nH]c2c(=O)n1C1CCCCC1 | 0 |
Nn1c(=O)[nH]c2ncn(Cc3ccccc3)c2c1=O | 0 |
COC(=O)C1C(C(=O)OC)C2(OC(c3ccc(Cl)cc3)=CC2=O)C12OC(c1ccc(Cl)cc1)=CC2=O | 0 |
CCOc1ccc(C(=O)C=C2Nc3ccccc3NC2=CC(=O)c2ccc(OCC)cc2)cc1 | 0 |
CC(C)(C)c1cc(-c2cc(C(C)(C)C)[nH]n2)[nH]n1 | 0 |
Sc1nnc2c(n1)[nH]c1ccc(Br)cc12 | 0 |
O=C(OCC12CC3CC(CC(C3)C1)C2)c1ccc(NCc2cc(O)ccc2O)cc1 | 0 |
CC(=O)c1ccc(NCc2cc(O)ccc2O)cc1 | 0 |
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