smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
Cc1ccc(S(=O)(=O)NC(=O)NCCSSCCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 | 0 |
CCCCC1C(=O)N2c3ccccc3-c3ccccc3N2C1=O | 0 |
CCOC(=O)C(=O)N(CC(=O)OC)C(=O)Cc1ccccc1 | 1 |
O=C(S)C(=O)Cc1nnn(-c2ccccc2)c1-c1ccccc1 | 0 |
O=P(c1ccccc1)(c1ccccc1)N1N=NNC1=Cc1ccc(Cl)cc1 | 0 |
COc1ccc2c(c1)CCN1C2CCN2C(=O)CCC21 | 0 |
Cc1cc(C(=O)O)c(C)cc1SSc1cc(C)c(C(=O)O)cc1C | 1 |
S=C1NN=CNNC=NN1 | 0 |
Cc1ccc(C2=C(O)C(=O)C(c3ccc(C)cc3)=C(O)C2=O)cc1 | 0 |
C[N+]12CCC34c5ccccc5NC3C3C(CC(=O)O)OCC=C(C1)C3CC42 | 0 |
COc1cc2c(cc1OC)C13CC[N+]4(C)CC5=CCOC6CC(=O)N2C1C6C5CC34O | 0 |
COc1ccc(-c2cc(=O)c3c(C)cc(O)cc3o2)cc1 | 1 |
O=C(O)CC1OCC=C2CN3CCC45c6ccccc6NC4C1C2CC35 | 0 |
Nc1nc(SSc2nc(N)nc3c2ncn3C2CC(O)C(CO)O2)c2ncn(C3CC(O)C(CO)O3)c2n1 | 0 |
Cc1cc(C)c(C2=[N+]([O-])ON3CCc4ccccc4C23)c(C)c1 | 0 |
S=C(NN=C1C(NNC(=S)NC23CC4CC(CC(C4)C2)C3)=Nc2ccccc21)NC12CC3CC(CC(C3)C1)C2 | 0 |
N=C(N)NCCCC(N)C(=O)O.NC(CCC(=O)O)C(=O)O | 0 |
CC1OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC(=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC(=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC1=O | 0 |
COC(=O)C(NC(=O)C(C)NC(=O)C1CCCN1C(=O)CNC(=O)C(CO)NC(=O)C(NC(=O)OCc1ccccc1)C(C)O)C(C)O | 0 |
O=C(O)C=CS(=O)(=O)O | 0 |
C=CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
CCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
CC(C)C[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
c1ccc(CN2CCc3[nH]c4ccccc4c3C2)cc1 | 0 |
CSc1ccc(C=C2C=Cc3ccccc32)cc1 | 0 |
O=C1c2ccccc2C(=O)N1CSS(=O)(=O)O.c1ccncc1 | 0 |
N=C1SC2CCCCCCC2S1 | 0 |
N=C(N)SCN1C(=O)c2ccccc2C1=O | 0 |
c1ccc(N2N=NC3CCCC32)cc1 | 0 |
CCOC(OCC)C(C)=N[N+](C)(C)C | 0 |
O=S(=O)(O)OC1CCCCC1Nc1ccccc1 | 0 |
CC12C(C(=O)O)C1(c1ccccc1)C2C(=O)O | 0 |
O=CN(CCNc1ccccc1)c1ccccc1 | 0 |
c1ccc(CSCSCc2ccccc2)cc1 | 0 |
CC(SSC(C)N1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O | 0 |
CC1CCCC2=C1C(=O)N(CSCN1C(=O)C3=C(C1=O)C(C)CCC3)C2=O | 0 |
O=C(c1ccccc1)C1N(c2ccccc2)CCN1c1ccccc1 | 0 |
O=C(CBr)OCS(=O)(=O)O | 0 |
C1Cc2nnnn2C1 | 0 |
CS(=O)(=O)OCCNCC(O)C(O)CNCCOS(C)(=O)=O | 0 |
CCCCc1ccc(C2=C(O)C(=O)C(c3ccc(CCCC)cc3)=C(O)C2=O)cc1 | 0 |
Nc1c(Cl)cc(C=C2C=Cc3ccccc32)cc1Cl | 0 |
COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2O)cc1O | 0 |
COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O | 0 |
COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O | 0 |
CC(C)C1=C(O)C(=O)C2=C(C1=O)C(O)CC1C(C)(C)CCCC21C | 0 |
CC(C)C1=CC2=CC(=O)C3C(C)(C)CCCC3(C)C2=C(O)C1=O | 0 |
CC(C)C1=CC2=CC(O)C3C(C)(C)CCCC3(C)C2=C(O)C1=O | 0 |
O=C1NC(=O)C(=C2CCCCC2)N1 | 0 |
O=C1NC(=O)C(Cc2ccccc2Cl)N1 | 0 |
COC(=O)N1C2C3CC4C2C4C3N1C(=O)OC | 0 |
COc1cc(C=C2SC(=S)NC2=O)cc(OC)c1O | 0 |
Clc1ccc(CNNCc2cccc(Cl)c2)cc1 | 0 |
CC(=O)OC1CCC23COC(CC(C)C2C)C3(Cl)C1 | 0 |
CC(=O)OC1CCC2(C)C(C)C(C)CCC2(O)C1O | 0 |
COc1ccc(CNNCc2ccc(OC)cc2)cc1 | 0 |
Cc1ccc(S(=O)(=O)OC2C3CCC4C(COC42)C3)cc1 | 1 |
Clc1ccc(NN(c2ccccc2)c2ccc(Cl)cc2)cc1 | 0 |
COc1cccc(C=C2N=C(c3ccccc3)OC2=O)c1OC | 0 |
O=C(NN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1 | 0 |
COc1ccc(C2SC(=S)N(c3ccc(Cl)cc3)N2c2ccc(Cl)cc2)cc1 | 0 |
COc1ccc(C2SC(=S)N(Cc3ccc(Cl)cc3)N2Cc2ccc(Cl)cc2)cc1 | 0 |
COc1ccc(CN2C(=S)SC(c3ccc(Cl)cc3)N2c2ccc(OC)cc2)cc1 | 0 |
CC1(Cl)C2c3ccccc3C(c3ccccc32)C1(C)Cl | 0 |
CC1(Br)C2c3ccccc3C(c3ccccc32)C1(C)C(Cl)(Cl)Cl | 0 |
COC1c2ccccc2C2C(Cl)(Cl)C23c2ccccc2C13 | 0 |
CC(=O)OC1(C)C2c3ccccc3C(c3ccccc32)C1(C)C | 0 |
CC(=O)OC1c2ccccc2C2c3ccccc3C1C2(C)C(Cl)(Cl)Cl | 0 |
COc1ccc(C=C2SC(=S)NC2=O)c(OC)c1OC | 0 |
CCCCSC1=NCCCS1 | 0 |
CCSC1=[N+](SCC)CCCS1 | 0 |
O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 | 0 |
CC(C)(C)SS(=O)C(C)(C)C | 0 |
C=CC1=C(C)C2=[N+]3C1=Cc1c(C)c(C=C)c4n1[Fe-3]31(Cl)n3c(c(C)c(CCC(=O)O)c3=CC3=[N+]1C(=C4)C(C)=C3CCC(=O)O)=C2 | 0 |
COC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O | 0 |
O=C1CCC2CCC(=O)N12 | 0 |
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O | 0 |
CC(C)(C)NP(=O)(NC(C)(C)C)NC(C)(C)C | 0 |
O=P(NC1CCCCC1)(NC1CCCCC1)NC1CCCCC1 | 0 |
COc1cc(C2c3cc4c(cc3C(OC3OC5COC(c6cccs6)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O | 0 |
O=[N+]([O-])C=Cc1c(Cl)cccc1Cl | 0 |
NNC(=O)C1CC2c3ccccc3C1c1ccccc12 | 0 |
NNC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)O | 0 |
COC(=O)C1CC2c3ccccc3C1c1ccccc12 | 0 |
NNC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NN | 0 |
COc1ccc(-c2oc(=O)c3ccccc3c2-c2ccccc2)cc1 | 0 |
CCOC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)OCC | 0 |
CC(=O)C1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C | 0 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1 | 0 |
CCCCCCCCCCCCC(=O)NC1=C(O)C(=O)c2ccccc2C1=O | 0 |
CCCCCCCCCCCCCNC1=C(O)C(=O)c2ccccc2C1=O | 0 |
O=C(OC(CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1)(C(=O)c1ccccc1)c1ccccc1)c1ccccc1 | 0 |
COC(CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1)(C(=O)c1ccccc1)c1ccccc1 | 0 |
CC(Br)(c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
C=C(c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
c1ccc(NNCC[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 0 |
CCOC(=O)C(NNc1ccccc1)C(c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
O=C1OC(c2ccccc2)=NC1=Cc1ccc(Cl)cc1Cl | 0 |
CC(=O)OC1CCC2(CO)C(CCC3C4CCC(=O)C4(C)CCC32)C1 | 0 |
O=C1CC(CC(O)C2CCCC2O)CC(=O)N1 | 0 |
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