smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
N#CCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
Cc1ccccc1[PH](Cc1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
Cc1ccc([PH](Cc2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 0 |
CCOc1ccc(N=O)c(O)c1 | 0 |
O=C1c2cc([N+](=O)[O-])ccc2-c2c(S)cccc21 | 0 |
O=C1c2ccccc2-c2cc(S)c([N+](=O)[O-])cc21 | 0 |
COc1cccc(-n2cccc2)c1 | 0 |
Clc1cccc(-n2cccc2)c1 | 0 |
Clc1cccc(-c2ccc[nH]2)c1 | 0 |
N#Cc1ccc(-n2cccc2)cc1 | 0 |
Clc1ccc(-n2cccc2)cc1 | 0 |
COc1ccc(-n2cccc2)cc1 | 0 |
CN(C)c1ccc(-n2cccc2)cc1 | 0 |
O=[N+]([O-])c1ccc(-n2cccc2)cc1 | 0 |
CC(CCN)(CCN)[N+](=O)[O-] | 0 |
CCC(CCNC(=O)c1ccccc1)(CCNC(=O)c1ccccc1)[N+](=O)[O-] | 0 |
Cc1ccc(S(=O)(=O)c2c(C)cc(C)cc2C)cc1 | 0 |
Cc1ncc2c(n1)NC(c1ccc([N+](=O)[O-])cc1)NC2 | 0 |
O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccc(C(C3=C(O)C(=O)c4ccccc4C3=O)C3=C(O)C(=O)c4ccccc4C3=O)cc2)C(=O)c2ccccc21 | 0 |
Cn1cncc1CC1COC(=O)C1C(O)c1ccccc1 | 0 |
CC(=O)C1=C(O)C2C3c4c[nH]c5cccc(c45)CC3C(C)(C)N2C1=O | 0 |
Clc1cc2nc3[nH]c4ccccc4c3nc2cc1Cl | 0 |
O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccc(Cl)cc2)C(=O)c2ccccc21 | 0 |
O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccc(Cl)cc2Cl)C(=O)c2ccccc21 | 0 |
O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccc(Cl)c(Cl)c2)C(=O)c2ccccc21 | 0 |
CC(=O)Nc1ccc(C(C2=C(O)C(=O)c3ccccc3C2=O)C2=C(O)C(=O)c3ccccc3C2=O)cc1 | 0 |
COc1cc(C(C2=C(O)C(=O)c3ccccc3C2=O)C2=C(O)C(=O)c3ccccc3C2=O)cc(OC)c1OC | 0 |
CCOc1ccc(C(C2=C(O)C(=O)c3ccccc3C2=O)C2=C(O)C(=O)c3ccccc3C2=O)cc1OC | 0 |
CCC(C)C(C1=C(O)C(=O)c2ccccc2C1=O)C1=C(O)C(=O)c2ccccc2C1=O | 0 |
CC1=CC(=O)Nc2ccccc2S1 | 0 |
CC(C)C1CC=CCC12C(=O)NC(=O)NC2=O | 0 |
CC1CCC2C(C)C3C(CC4C5CC=C6CC(O)CCC6(C)C5CCC43COC(=O)c3ccccc3)N2C1 | 0 |
COC(=CC(=O)c1ccccc1)C(=O)c1ccccc1 | 0 |
O=C1C=C(c2ccccc2)OC1(Cl)c1ccccc1 | 0 |
CCOP(=O)(OCC)C(C)=NO | 0 |
CCOP(=O)(OCC)C(N)C(C)C | 0 |
CCOP(=O)(OCC)C(N)C(C)CC | 0 |
CCOC(=O)NNC(=S)NP(=O)(NC(=S)NNC(=O)OCC)NC(=S)NNC(=O)OCC | 0 |
CSc1c(C(N)=O)c2c(N)ncnc2n1C1OC(CO)C(O)C1O | 0 |
O=C1OC2(O)c3ccccc3C(=O)N2N2CCCC12 | 0 |
O=C1OC2(O)c3ccccc3C(=O)N2N2CCCCC12 | 0 |
CCN(CC)CN1C(=O)C(=O)c2ccccc21 | 0 |
N#CC(=C(Cc1ccc(F)cc1)NP(=O)(c1ccccc1)c1ccccc1)c1ccc(F)cc1 | 0 |
O=P(c1ccccc1)(c1ccccc1)N1N=NNC1=Cc1ccccc1 | 0 |
Cc1ccc2c(c1)S(=O)(=O)N(C)C(c1ccccc1)=C2 | 0 |
Cc1ccc2c(c1)[Sn](c1ccccc1)(c1ccccc1)c1cc(C)ccc1N2C | 0 |
CCN(CC)C(=S)S[Bi](SC(=S)N(CC)CC)SC(=S)N(CC)CC | 0 |
COc1cc2c(cc1OC)C[N+]1(C)CCc3cc(OC)c(OC)cc3C1C2 | 0 |
O=C1OC2C(O)C3CC1C2O3 | 0 |
COC(=O)c1cc(C(=O)O)c(=O)n2ccccc12 | 0 |
CC(O)(c1ccccc1)c1ccc2ccccc2n1 | 0 |
CN(C)c1ccc(C=C2C=Cc3ccccc32)cc1F | 0 |
CNc1ccc(C=C2C=Cc3ccccc32)cc1I | 0 |
CNc1c(Cl)cc(C=C2C=Cc3ccccc32)cc1Cl | 0 |
COC(=O)CC1C(C)(C)C(=O)C2CC3=C4CC(=O)OC(c5ccoc5)C4(C)CCC3C1(C)C2=O | 0 |
CC=Cc1cc2c(c(=O)o1)C(=O)C(O)C(C)O2 | 0 |
NC(Cc1ccc(O)c(O)c1)C(=O)O | 0 |
NC1=C(O)C(=O)c2ccccc2C1=O | 0 |
O=C1C(O)=C(c2ccc(Br)cc2)C(=O)C(O)=C1c1ccc(Br)cc1 | 0 |
O=C(CNC(=O)C(CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NCC(=O)NC(CO)C(=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1 | 0 |
COC(=O)C(N=O)C(=O)OC | 0 |
COC(=O)C1C23CC(=O)CC1(c1ccc4c(c1)OCO4)C2NC3=O | 0 |
CC(=O)Oc1cccc2c1C(=O)C1CC(O)C(O)C3OC(C)(C)OC2(C)C13 | 0 |
CN(C)C1C(O)=C(C(=O)NCN2CCN(C(=N)NC(=N)N)CC2)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12 | 0 |
CNc1nc(N(C)C)nc(N(C)C)n1 | 0 |
N=c1c2ccccc2nnn1-c1ccccc1[N+](=O)[O-] | 0 |
N=c1nc2c3ccccc3nnn2c(=N)[nH]1 | 0 |
COCC12CN(C=O)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O)C4(OC(C)=O)C1C2OC(=O)c1ccccc1 | 0 |
CC(O)CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
CC(=O)OC(C)CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
Cc1cc(=O)oc2cc(O)cc(OCc3ccccc3)c12 | 0 |
COC1=CC2OC3OC(=O)CC3C2C(OCc2ccccc2)=C1 | 0 |
O=C1CC2c3c(OCc4ccccc4)cccc3OC2O1 | 0 |
COc1cc(OC)c2c(c1)OC1OC(=O)CC21 | 0 |
NC1CSSCC(C(=O)O)NC1=O | 0 |
CCOC(=O)C1CSSCC(N)C(=O)N1 | 0 |
CC(=O)OC1CCC2C3CCC4(C)C(=O)CCC4C3C3OC23C1 | 0 |
CC(=O)OC1CCC2(C)C(CCC3C4CCC(C(C)OC(C)=O)C4NC(=O)CC32)C1 | 0 |
Nc1ccc(-c2cc3ccccc3[nH]2)cc1 | 0 |
O=C1OC2=C(c3ccccc3)C(=O)OC2=C1c1ccccc1 | 0 |
O=C1c2ccccc2C(=O)c2c(SSc3cccc4c3C(=O)c3ccccc3C4=O)cccc21 | 0 |
CC1=Nc2ccccc2C12C(c1ccccc1)CC(=O)N1c3ccccc3CC12 | 0 |
CC1(CC(=O)O)OC2CCCCCC2O1.NCc1ccccc1 | 0 |
O=C(CC(c1ccccc1)C1C(=O)C12CCCC2)c1ccccc1 | 0 |
C1=Cc2ccccc2C1=Cc1cc2c3c(c1)CCCN3CCC2 | 0 |
CN1C(=O)c2ccccc2C1(N)c1ccccc1 | 1 |
CCOC(=O)NC1=NCCS1 | 0 |
CCOC(=O)NC1=NCC(C)S1 | 0 |
CCOC(=O)NC1=NCC(C)(C)S1 | 0 |
Oc1csc2n(-c3ccccc3)c3ccccc3[n+]12 | 0 |
CCOC(=O)C(C1=C(O)C(=O)c2ccccc2C1=O)C1=C(O)C(=O)c2ccccc2C1=O | 0 |
Cn1c(=O)[nH]c2c(c1=O)CCCS2 | 0 |
CC1=NNC(=O)C12CC2 | 0 |
O=C1N(c2ccccc2)N=C(c2ccccc2)C12CC2 | 0 |
O=c1c(CCO)c(C2CC2)n2n1CCCC2 | 0 |
Cc1c(CCO)c(=O)n2n1CCCC2 | 0 |
CC(C)c1ccc(C=C2C=Cc3ccccc32)cc1 | 0 |
COC(=O)C1C2CC(=NO)C1C2 | 0 |
O=C1CC2C(=O)C1C(C(=O)O)C2C(=O)O | 0 |
O=C(CBr)OCCCS(=O)(=O)O | 0 |
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