smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
O=C(CC(=O)N1CCN(c2ccccn2)CC1)N1CCN(c2ccccn2)CC1
| 0 |
Cn1ccc(=NN=c2ccn(C)c3ccccc23)c2ccccc21
| 0 |
CC[Sn]1(CC)OC2C(O)OC(CO)C(O)C2O1
| 0 |
CC1=CCCC2C1(C)CCC(C)C2(C)Cc1cc(O)ccc1O
| 0 |
O=C(O)c1cnc2cc(O)ccc2c1O
| 0 |
C1=NCCN=Cc2ccccc2NCCNc2ccccc21
| 0 |
N#CC1=C(C#N)N=Cc2ccccc2NCCNc2ccccc2C=N1
| 0 |
C1=Nc2ccccc2N=Cc2ccccc2NCCNc2ccccc21
| 0 |
Cc1ccc(NC(=O)Nc2sc(=S)c3c(c2C#N)CCCC3)c(C)c1
| 0 |
CC1=NC(=O)CC2=C1C(C)N(Cc1ccccc1)C2=O
| 0 |
CCOC(=O)C=C(C)NCCSSCCNC(C)=CC(=O)OCC
| 0 |
CC12CC(=O)NC(=O)N1CCS2
| 1 |
CC(=O)OCCSSCCOC(C)=O
| 0 |
Clc1nc(Cl)nc(N2CCCc3ccccc32)n1
| 0 |
COc1cc2c3c(cccc3c1)C(=O)N(CCN(C)C)C2=O
| 0 |
COc1cc2c3c(cccc3c1)C(=O)N(CCN1CCCC1)C2=O
| 0 |
CCN(CC)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O
| 0 |
Nc1cc2c3c(cccc3c1)C(=O)N(CCN1CCCC1)C2=O
| 0 |
CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1
| 0 |
CC[N+](C)(CC)CCSC1=Nc2ccccc2N=C(c2ccc(Sc3ccccc3)cc2)C1
| 0 |
S=C1CC(c2ccc(Sc3ccccc3)cc2)=Nc2ccccc2N1
| 0 |
CN1C(=O)NC2(C1=O)C(=O)N(C)C(=O)N2C
| 0 |
Nc1ccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc1
| 0 |
Cc1ccc2c(c1)SSc1ccc(C)cc1SS2
| 0 |
O=C1OCc2c1cc1cc3c(cc1c2-c1ccc2c(c1)OCO2)OCO3
| 0 |
O=S1(=O)Cc2ccccc21
| 0 |
CC=C=CCN(C)Cc1ccccc1.O=C(O)C(=O)O
| 0 |
CC(C)=C=CCN(C)Cc1ccccc1.O=C(O)C(=O)O
| 0 |
CC=C=C(C)CN
| 0 |
COC(=O)C(C)NC1=C(Cl)C(=O)C(NC(C)C(=O)OC)=C(Cl)C1=O
| 0 |
Sc1sc2ccccc2[n+]1[Rh-4](Cl)(Cl)([n+]1c(S)sc2ccccc21)([n+]1c(S)sc2ccccc21)[n+]1c(S)sc2ccccc21
| 0 |
COc1cc2c(cc1OC)C(c1ccc(N=Cc3ccc(N(C)C)cc3)cc1)N(C(=S)Nc1cc(Cl)ccc1Cl)CC2
| 0 |
S=C(Nc1ccc(Cl)c(Cl)c1)N1c2ccccc2-n2cccc2C1c1cccnc1
| 0 |
Clc1cccc(NC2=NCCN=C(Nc3cccc(Cl)c3Cl)SS2)c1Cl
| 0 |
Fc1ccc(NC2=NCCN=C(Nc3ccc(F)cc3)SS2)cc1
| 0 |
FC(F)(F)c1cc(NC2=NCCN=C(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)SS2)cc(C(F)(F)F)c1
| 0 |
Clc1ccc(NC2=NCCN=C(Nc3ccc(Cl)cc3)SS2)cc1
| 0 |
Clc1ccc(NC2=NCCN=C(Nc3ccc(Cl)c(Cl)c3)SS2)cc1Cl
| 0 |
Clc1cccc(NC2=NCCN=C(Nc3cccc(Cl)c3)SS2)c1
| 0 |
O=[As](O)(O)O
| 0 |
CCN(CC)CCN(CC)CC(=O)Nc1ccccc1Cl
| 0 |
O=C(NCCCCCCNC(=O)NCc1ccco1)NCc1ccco1
| 0 |
CN(C)C1C(O)=C(C(=O)NCN2CCOB(c3ccccc3)OCC2)C(=O)C2(O)C(O)=C3C(=O)C4C(O)=CC=CC4C(C)(O)C3CC12
| 1 |
CC1COB(c2ccccc2)OCC(C)N1CNC(=O)C1=C(O)C(N(C)C)C2CC3C(=C(O)C2(O)C1=O)C(=O)C1C(O)=CC=CC1C3(C)O
| 1 |
O=C1NS(=O)(=O)C2C(Cl)=C(Cl)C3(Cl)C2C13Cl
| 0 |
O=C1C[N+]23CC[N+]45CC(=O)O[Ca-4]24(O1)(OC(=O)C3)OC(=O)C5
| 0 |
CCC(=O)C[PH](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
CC(C)(C)c1ccc(OP(=S)(NN)Oc2ccc(C(C)(C)C)cc2)cc1
| 0 |
COS(=O)(=O)O.C[S+](C)c1ccc(Cl)cc1
| 0 |
Cn1c(=O)c2nc(-c3ccc(Cl)cc3)oc2n(C)c1=O
| 0 |
C=C1SC(=Nc2ccccc2Cl)N(C(=O)c2sc3ccccc3c2Cl)C1(C)C
| 0 |
Fc1ccc(N(c2nc(Cl)nc(Cl)n2)c2nc(Cl)nc(Cl)n2)cc1
| 0 |
C=C1SC(=Nc2c(C)cccc2C)N(c2nc(Cl)nc(Cl)n2)C12CCCCC2
| 0 |
C=C1SC(=Nc2cccc(OC)c2)N(c2nc(Cl)nc(Cl)n2)C12CCCCC2
| 0 |
C=C1SC(=Nc2cccc(OC)c2)N(c2nc(Cl)nc(Cl)n2)C1(C)C
| 0 |
C=C1SC(=Nc2ccc(Cl)cc2)N(c2nc(Cl)nc(Cl)n2)C12CCCCC2
| 0 |
N#CC(=Cc1c(Cl)cccc1Cl)c1nc(-c2ccc(Cl)cc2)cs1
| 0 |
CC1N=C(SCC(=O)c2ccc(Cl)cc2)N2C(C)N=C(SCC(=O)c3ccc(Cl)cc3)N12
| 0 |
CC1N=C(SCc2ccc(Cl)cc2)N2C(C)N=C(SCc3ccc(Cl)cc3)N12
| 0 |
CC1N=C(SCC(=O)c2ccc(F)cc2)N2C(C)N=C(SCC(=O)c3ccc(F)cc3)N12
| 0 |
O=C1CCCC(C(Sc2ccccc2)(Sc2ccccc2)Sc2ccccc2)C1
| 0 |
O=C(CC(c1ccccc1)C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1)c1ccccc1
| 0 |
O=C1CCC(C(Sc2ccccc2)(Sc2ccccc2)Sc2ccccc2)C1
| 0 |
CC(CC(=O)c1ccccc1)C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1
| 0 |
C(=C(Sc1ccccc1)Sc1ccccc1)C(Sc1ccccc1)c1ccccc1
| 0 |
CC(C)CC(N)C(=O)NC(C(N)=O)c1ccc(O)cc1.[Na]Cl
| 0 |
Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CCSCCCSCC2)cc1
| 0 |
C1CNCCSCCCSCCNC1
| 0 |
O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
| 0 |
COC1=CC(=O)C(O)=C(CC2(C)C(C)CCC3(C)C2CCCC3(C)C)C1=O
| 0 |
COC(=O)Nc1cn2ccc(Sc3ccccc3)cc2n1
| 0 |
COC(=O)Nc1cn2ccc(C(Cl)=C(Cl)Cl)cc2n1
| 0 |
COC(=O)Nc1cn2cc(C(=O)c3cccs3)ccc2n1
| 0 |
O=C1c2ccccc2S(=O)(=O)c2cc(-c3nnn[nH]3)ccc21
| 0 |
S=C1NC2=S(N=C(Nc3ccccc3)N2c2ccccc2)S1
| 0 |
CC1=CC(=O)N2Cc3cc(Cl)ccc3N=C2N1
| 0 |
CSCC1(O)CCCCC1
| 0 |
CC(=O)OC1(CSc2ccccc2)CCCCC1
| 0 |
CC(Sc1ccccc1)C(=O)N1CCCC1
| 0 |
CC(=O)N(O)c1ccc(Cl)cc1
| 0 |
CC(=O)N(O)c1ccccc1-c1ccccc1
| 0 |
N#Cc1ccc(N(O)C(=O)c2ccccc2)cc1
| 0 |
O=P12OP(=O)(O[Pd-2]3(NCCN3)O1)O[Pd-2]1(NCCN1)O2
| 0 |
CC1(O)P2(=O)O[Pd-2]3(NCCN3)OP1(=O)O[Pd-2]1(NCCN1)O2
| 0 |
CC(=O)OC1COC2OC3C(C(C=O)=CC(O)C4C5=C(C(C)C)CCC5(C)CCC34C)C2(O)C1=O
| 0 |
O=[N+]([O-])C(F)(COC(=S)OCC(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
| 0 |
O=C(OCC(F)([N+](=O)[O-])[N+](=O)[O-])OCC(F)([N+](=O)[O-])[N+](=O)[O-]
| 0 |
O=C(c1ccccc1)C(SSC(C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1
| 0 |
CC(=O)NC(C(=O)O)C(C)(C)SN=O
| 0 |
O=C1NC(=O)c2c3ccc(c21)CCc1ccc(c2c1C(=O)NC2=O)CC3
| 0 |
O=C1NC2CSC(CCCCC(=O)N(CCP(c3ccccc3)c3ccccc3)CCP(c3ccccc3)c3ccccc3)C2N1
| 0 |
Cc1cc(NCCCCCCNc2cc(C)nc3cc(N(C)C)ccc23)c2ccc(N(C)C)cc2n1
| 0 |
O=C(O)P(=O)(O)O
| 0 |
COC(=O)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2[nH]1
| 0 |
O=c1[nH]c2ccccc2n1C1CCN(CCOc2ccccc2)CC1
| 0 |
O=C(Cn1ccnc1[N+](=O)[O-])N(CCO)CCO
| 0 |
CCOC(=O)c1sc(SSc2sc(C(=O)OCC)c(C)c2[N+](=O)[O-])c([N+](=O)[O-])c1C
| 0 |
COc1cc2c3c(n(C)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2
| 0 |
Cc1nnc2n1N=C1CC(C)(C)CC(=O)C1S2
| 0 |
CC1(C)CC2=Nn3c(nnc3C(F)(F)F)SC2=C(O)C1
| 0 |
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