smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1ccc([PH](CCN2C(=O)c3ccccc3C2=O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1 | CI | 0 |
Cc1ccc2c(c1)C(=O)N(CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1)C2=O | CI | 0 |
Cc1cccc2c1C(=O)N(CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1)C2=O | CI | 0 |
O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
C=CCN(CC=C)C(=O)Nc1ccc(C(=O)NN=Cc2cccc(OC)c2OC)cc1 | CM | 1 |
O=C(NN=Cc1ccccc1)c1c(F)c(F)c(F)c(F)c1F | CI | 0 |
COc1ccc(C=NNC(=O)c2ccc(O)c(CN(C)C)c2)cc1.Cl | CI | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=NNC(=O)c1cc(Cl)ccc1O | CI | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=NNC(=O)c1ccccc1 | CI | 0 |
O=C(NN=Cc1ccccc1O)c1ccccc1O | CI | 0 |
COc1cccc(C=NN=Cc2cccc(OC)c2O)c1O | CI | 0 |
COc1ccc(C(C)=NN=Cc2cc(OC)c(OC)c(OC)c2)cc1 | CI | 0 |
OCCSCCC(=NN=C(CCSCCO)c1ccccc1)c1ccccc1 | CI | 0 |
Clc1ccc(C=NN=Cc2ccc(Cl)cc2)cc1 | CI | 0 |
OC(CC(=NN=C(CC(O)(C(F)(F)F)C(F)(F)F)c1ccccc1)c1ccccc1)(C(F)(F)F)C(F)(F)F | CI | 0 |
Oc1ccccc1C=NN=Cc1ccccc1O | CI | 0 |
COc1ccc(C=CC(=O)Oc2cc(O)cc(O)c2)cc1 | CI | 0 |
O=C(C=Cc1ccccc1)Oc1cccc(Br)c1 | CI | 0 |
O=C(C=Cc1ccc(O)c(O)c1)Oc1ccccc1 | CI | 0 |
O=C(C=Cc1ccccc1)Oc1cccc(O)c1 | CI | 0 |
COc1ccccc1OC(=O)C=Cc1ccccc1 | CI | 0 |
COc1ccc(C=CC(=O)Oc2ccccc2OC)cc1 | CI | 0 |
COc1cc2cc[n+](C)c(Cc3ccccc3)c2cc1OC | CI | 0 |
COc1cccc(Cc2c3cc(OC)ccc3cc[n+]2C)c1.[I-] | CI | 0 |
COc1ccc(Cc2c3cc(O)c([O-])cc3cc[n+]2C)cc1OC | CI | 0 |
COc1ccc(Cc2c3cc(O)c([O-])cc3cc[n+]2C)cc1 | CI | 0 |
COc1ccc(Cc2c3cc(OC)c(OC)cc3cc[n+]2C)cc1.[I-] | CI | 0 |
COc1cc(N=NN(C)C)c(C(C)c2c3cc(OC)c(OC)cc3cc[n+]2C)cc1OC.I.[I-] | CI | 0 |
NC(=O)NC1C(c2ccccc2)=NOC1C(N)=O | CI | 0 |
CNC(=O)NC1ON=C(c2ccccc2)C1C(=O)NC | CI | 0 |
COC(=O)C1CC(c2ccc(Cl)cc2)=NO1 | CI | 0 |
CSCC1CC(c2ccc(Cl)cc2)=NO1 | CI | 0 |
CCCCC1CC(c2ccc(Cl)cc2)=NO1 | CI | 0 |
CCCCC1CC(c2cccc([N+](=O)[O-])c2)=NO1 | CI | 0 |
C(=Nc1ccccc1)c1ccc(C=Nc2ccccc2)cc1 | CI | 0 |
Sc1ccccc1N=Cc1ccc(C=Nc2ccccc2S)cc1 | CI | 0 |
COC(=O)c1ccc(N=Cc2ccc(C=Nc3ccc(C(=O)OC)cc3)cc2)cc1 | CI | 0 |
CC(C)COC(=O)c1ccc(N=Cc2ccc(C=Nc3ccc(C(=O)OCC(C)C)cc3)cc2)cc1 | CI | 0 |
CCC(C)COC(=O)c1ccc(N=Cc2ccc(C=Nc3ccc(C(=O)OCC(C)CC)cc3)cc2)cc1 | CI | 0 |
CCC(C)CCOC(=O)c1ccc(N=Cc2ccc(C=Nc3ccc(C(=O)OCCC(C)CC)cc3)cc2)cc1 | CI | 0 |
CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O)C1=O | CI | 0 |
CCCC=CC=CC(=O)OC1C(C)C2(O)C3C=C(C)C(=O)C3CC(COC(C)=O)=CC2C2C(C)(C)C12OC(=O)C(C)C | CI | 0 |
CCCC=CC=CC(=O)OC1C(C)C2(O)C3C=C(C)C(=O)C3CC(COC(C)=O)=CC2C2C(C)(C)C12OC(C)=O | CI | 0 |
CCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)CCC | CI | 0 |
CC(=O)OC12CC(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(C)=CC43)C1C2(C)C | CA | 1 |
CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(C)=O | CA | 1 |
CCOC(=O)CC1=NC(C)(C)CC(C)O1 | CI | 0 |
CC1CC(C)(C)N=C(CCC[N+](=O)[O-])O1 | CI | 0 |
CCCC(CC)C(C(=O)OCC)C1=NC(C)(C)CC(C)O1 | CI | 0 |
CC1CC(C)(C)N=C(C(C)CC(C)(C)C)O1 | CI | 0 |
CCOC(=O)C(CCC1=NC(C)(C)CC(C)O1)C(=O)OCC | CI | 0 |
CC1CC(C)(C)N=C(CCCO)O1 | CI | 0 |
COc1ccc(C=C2CSCC(=Cc3ccc(OC)c(OC)c3)C2=O)cc1OC | CI | 0 |
O=C1C(=Cc2ccccc2)CSCC1=Cc1ccccc1 | CI | 0 |
O=C1C(=Cc2cccc(Br)c2)CSCC1=Cc1cccc(Br)c1 | CI | 0 |
CC(C)c1ccc(C=C2CSCC(=Cc3ccc(C(C)C)cc3)C2=O)cc1 | CI | 0 |
O=C1C(=Cc2ccc(Cl)cc2)CSCC1=Cc1ccc(Cl)cc1 | CI | 0 |
COc1ccc(C=C2CSCC(=Cc3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=CC(C)C(OC=O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(CO)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(OC(C)=O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=CC(C)C(OC(C)=O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(OC(C)=O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O | CI | 0 |
CNC1=C2NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O | CI | 0 |
C=CS(=O)(=O)CCN1CC1 | CI | 0 |
COC(=O)CCC(=O)N1CC1C | CI | 0 |
NCCCNCCCCN1CC1 | CI | 0 |
CCN(CC)C(=O)CCN1CC1 | CI | 0 |
COC(=O)C=CN1CC1 | CI | 0 |
NCC#CCNCCCN1CC1 | CI | 0 |
O=C(c1cccc([N+](=O)[O-])c1)c1c(O)c2ccccc2oc1=O | CI | 0 |
O=C(c1ccccc1Cl)c1c(O)c2ccccc2oc1=O | CI | 0 |
O=C(c1cccc(Cl)c1)c1c(O)c2ccccc2oc1=O | CI | 0 |
O=C(c1ccccc1)c1c(O)c2ccccc2oc1=O | CI | 0 |
O=C(c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O | CI | 0 |
CC(Oc1ccc2cc(C(=O)c3ccccc3)c(=O)oc2c1)C(=O)O | CI | 0 |
O=C(O)c1cnc2c(ccc3ncc(C(=O)O)c(O)c32)c1O | CI | 0 |
Oc1ccnc2c1ccc1nccc(O)c12 | CI | 0 |
CCOC(=O)c1cnc2c(ccc3ncccc32)c1NCCCN(CC)CC | CI | 0 |
Cc1cc(O)c2c(ccc3c(O)cc(C)nc32)n1 | CI | 0 |
CCOC(=O)c1cnc2c(ccc3ncccc32)c1OCC | CI | 0 |
CCOC(=O)c1cnc2c(ccc3ncccc32)c1Cl | CI | 0 |
N=c1ccn2c(n1)OC1C(OP(=O)(O)O)C(CO)OC12 | CI | 0 |
CC(=O)O.N=c1ccn2c(n1)OC1C(O)C(CO)OC12 | CI | 0 |
N=c1ccn2c(n1)OC1C(O)C(CO)OC12 | CM | 1 |
N=c1nc2n(cc1F)C1OC(CO)C(O)C1O2.O=CO | CI | 0 |
N=c1nc2n(cc1F)C1OC(CO)C(O)C1O2 | CI | 0 |
N=c1ccn2c(n1)OC1C(O)C(CCl)OC12 | CI | 0 |
COC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CC(O)C(O)C(C)(C(=O)OC)C4CCC3(C)C1(CO)CC2 | CI | 0 |
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C | CI | 0 |
C=CCOC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C(=O)O)CCC23C)C1(C)C | CI | 0 |
COC(=O)C12CCC(C)C(C)C1C1=CCC3C4(C)CCC(OC(C)=O)C(C)(C)C4CCC3(C)C1(C)C(O)C2 | CI | 0 |
CC1(C(=O)O)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 | CI | 0 |
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OS(=O)(=O)O)C(C)(C)C5CCC43C)C2C1.[NaH] | CI | 0 |
CC1CCCC(C(=O)CC2CC(=O)NC(=O)C2)C1=O | CI | 0 |
CC1CCC(=O)C(C(=O)CC2CC(=O)NC(=O)C2)C1 | CI | 0 |
CN1C(=O)CC(CC(=O)C2CCCCC2=O)CC1=O | CI | 0 |
O=C1CC(CC(=O)C2CCCCC2=O)CC(=O)N1 | CI | 0 |
CC1CC(C)C(=O)C(C(=O)CC2CC(=O)NC(=O)C2)C1 | CI | 0 |
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