smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
O=S(=O)(SS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 | 0 |
CCOC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)OCC)cc2)cc1 | 0 |
C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl | 0 |
Cc1c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)c1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | 0 |
CCC(C)[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
C=CCCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
COC(=O)C1c2cc3c(c(O)c2C(O)CC1(C)O)C(=O)c1c(O)cc2c(c1C3=O)OC1OC2(C)C(O)C(N(C)C)C1O | 0 |
C=CC(CCCCCCCC(=O)O)S(=O)(=O)O | 0 |
O=S(=O)(SSS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1 | 0 |
O=S(=O)(SSS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 | 0 |
O=[N+]([O-])c1cccc(S(=O)(=O)SSS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 | 0 |
Cc1ccc(SS(=O)(=O)c2ccc(C)cc2)cc1 | 0 |
COC1=CC=C2CC(=C1)CCC1C2CCC2(C)C(=O)CCC12 | 0 |
CC(=O)C1CCC2C3CC4OCC5(CCC(O)CC45Br)C3CCC12C | 0 |
CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1 | 0 |
C1C2CC3C1C1C[S+]3CC21 | 0 |
O=C(Oc1ccccc1)C(c1ccccc1)c1ccccc1 | 0 |
CC(C)=C1C2CCC1C(CO)C2CO | 0 |
CCOC(=O)C1C2CCC(C2=C(c2ccccc2)c2ccccc2)C1C(=O)O | 0 |
Cn1c(=O)c2nc3c(=O)n(C)c(=O)n(C)c3nc2n(C)c1=O | 0 |
S=c1sc2ccccc2n1CNc1ccccc1Cl | 0 |
O=C(Nc1ccc(Cl)c(Cl)c1)OCC#CCOC(=O)Nc1ccc(Cl)c(Cl)c1 | 0 |
O=[N+]([O-])c1ccc(Ic2ccccc2)cc1 | 0 |
Cc1ccc2c(ccc(C=Cc3cc(C)c4cccnc4c3O)[n+]2C)c1 | 0 |
CCOc1ccc2c(ccc(C=Cc3cc(C)c4cccnc4c3O)[n+]2C)c1 | 0 |
Cc1cc(C=Cc2cc[n+](C)c3ccccc23)c(O)c2ncccc12 | 0 |
CN(C)c1ccc(C=C2C(=O)Nc3ccccc32)cc1 | 0 |
C1=Cc2ccccc2C1=Cc1ccc2c(c1)OCO2 | 0 |
COc1cc(C=C2C=Cc3ccccc32)cc(OC)c1OC | 0 |
COc1cc(N(C)C)c(OC)cc1C=C1Cc2ccccc2C1=O | 0 |
COc1ccccc1C=C1C=Cc2ccccc21 | 0 |
CCCCNc1ccc(C=C2C=Cc3ccccc32)cc1 | 0 |
COc1cc(C=C2C=Cc3ccccc32)ccc1N(C)C | 0 |
CN(c1ccc(C=Cc2ccccc2)cc1)P1(=O)NCCCO1 | 0 |
CNc1ccc(C=C2C=CC=C2)cc1 | 0 |
O=P1(Nc2ccc(C=C3C=Cc4ccccc43)cc2)NCCCO1 | 0 |
CCC1C(c2ccccc2)=CCC(C(=O)O)C1C | 0 |
ClC1(c2ccccc2)c2ccc(Br)cc2-c2cc(Br)ccc21 | 0 |
O=C(Oc1ccc(OC(=O)c2ccccc2)c(C(=O)c2ccccc2)c1C(=O)c1ccccc1)c1ccccc1 | 0 |
CN1CCC(CNC(=O)CCCCCCCCC(=O)NCC2(c3ccccc3)CCN(C)CC2)(c2ccccc2)CC1 | 1 |
COc1cc2c(c(OC)c1OC)C1CCCCC1SCC2=O | 0 |
CC(C)(N)C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O | 0 |
C(=Cc1ccnc2ccccc12)c1cccnc1 | 0 |
C(=Cc1ccc2ccccc2n1)c1cccnc1 | 0 |
FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F | 0 |
Cc1cc2c(c(O)n1)C(=O)OC2 | 0 |
CC(=O)Nc1nnc2c3ccccc3n(C(C)=O)c2n1 | 0 |
O=C1Nc2ccccc2N2C(=O)CCC12 | 0 |
N=c1c2c(ncn1N)CCN(Cc1ccccc1)C2 | 0 |
CCNc1ncc2nc(CC(=O)OC)c(=O)n(CC)c2n1 | 0 |
Cc1nc2c(=O)n(C)c(=O)n(C)c2nc1CCC(=O)O | 0 |
CNc1ncc2nc(C(=O)O)c(=O)n(C)c2n1 | 0 |
CN=c1ncc2nc(-c3ccccc3)c(-c3ccccc3)n(C)c-2n1 | 0 |
CC1=C2C=CC(=O)N2C2C(N1)C(=O)N(C)C(=O)N2C | 0 |
N#CC1=C(NC(=O)Nc2ccccc2)NC(=S)NN1 | 0 |
CCOC(=O)c1c(N)sc(C)c1C | 0 |
O=C(O)c1onc2ccccc12 | 0 |
CCOC(=O)C(=O)Cc1nc2ccccc2n(C)c1=O | 0 |
Cc1nc2cnc(Nc3ccccc3)nc2n(-c2ccccc2)c1=O | 0 |
CCc1noc(N)c1C#N | 0 |
Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2C)CC1 | 0 |
CCOC(=O)C(C(=O)OCC)C(c1ccc(OC)cc1)N1CCN(C(c2ccc(OC)cc2)C(C(=O)OCC)C(=O)OCC)CC1 | 0 |
COc1cc(C(c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2NC(C)=O)c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2NC(C)=O)ccc1O | 0 |
CC(=O)NC1NCCNC1=O | 0 |
CC(=O)Oc1ccc2c(c1)nnn2C(C)=O | 0 |
NCCCC1CCCCNC1 | 0 |
O=[N+]([O-])c1cnc(NP(=O)(NC2CCCCC2)NC2CCCCC2)nc1NC1CCCCC1 | 0 |
N#Cc1c(N)[nH]c(S)c1C#N | 1 |
O=C(CC(c1ccc2c(c1)OCO2)N1CCN(C(CC(=O)c2ccc(Br)cc2)c2ccc3c(c2)OCO3)CC1)c1ccc(Br)cc1 | 0 |
O=P1(O)c2ccccc2Oc2ccccc21 | 0 |
CCN(CC)C1=CC(=O)n2cccc21 | 0 |
CCOC(=O)C=C(c1cc(C)[nH]c1C)N(CC)CC | 0 |
CCC(F)(C(N)=O)C(=O)O | 0 |
CC(C)C(F)(C(N)=O)C(=O)O | 0 |
NC(=O)C(F)(Cc1ccccc1)C(=O)O | 0 |
Brc1ccc(N2N=NC3C4CC(C5CCCC54)C32)cc1 | 0 |
CCOC(=O)c1ccc(N2N=NC3C4CC(C5CCCC54)C32)cc1 | 0 |
O=C1C2N=NN(c3ccccc3)C2C(=O)N1c1ccccc1 | 0 |
O=Nc1ccc(O)cc1Cc1ccccc1 | 0 |
CCCCCCCCCCCC1=C(O)C(=O)C(CC2=C(O)C(=O)C(CCCCCCCCCCC)=C(O)C2=O)=C(O)C1=O | 0 |
CC1=CC(O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1 | 0 |
CC(=NNC(=N)N)C(N=Nc1ccc(S(N)(=O)=O)cc1)=NNC(=N)N | 0 |
Cc1nccn1Cc1c(N)nc(N)nc1O | 0 |
CC(C)(SSC(C)(C)C(N)C(=O)O)C(N)C(=O)O | 0 |
Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(CO)c(O)c3c(c1O2)C(O)OC3=O | 0 |
COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O | 0 |
c1ccc(C2=C(c3ccccc3)N=NC(c3ccccc3)=C(c3ccccc3)N=N2)cc1 | 0 |
c1ccc(N2N=NC3C4CC(C5CCCC54)C32)cc1 | 0 |
Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1 | 0 |
O=C1c2cc(Oc3ccccc3)c(S(=O)(=O)O)c(S(=O)(=O)O)c2C(=O)c2c(O)ccc(O)c21 | 0 |
CC1CN=C(c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C5=NCC(C)CN5)cc4)cc3)cc2)NC1 | 0 |
O=S(=O)(O)c1ccc2cc(N=Nc3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1 | 1 |
CCCS(=O)(=O)O | 0 |
NC1=NC(c2ccccc2)=CC=C(c2ccccc2)N=N1 | 0 |
c1cnc2nc3c4ccccc4c4ccccc4c3nc2c1 | 0 |
O=C1N=NC(Cl)c2ccccc21 | 0 |
CCOC(=O)c1oc2cc(O)cc(O)c2c(=O)c1-c1ccc(OC)cc1 | 0 |
CSc1nc2[nH]c(=O)n(OS(=O)(=O)c3ccccc3)c(=O)c2n1Cc1ccccc1 | 0 |
CSc1nc2[nH]c(=O)n(O)c(=O)c2n1Cc1ccccc1 | 0 |
Fc1c(F)c(F)c(S)c(F)c1F | 1 |
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