smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
CC(CN1CCN(CC(C)Nc2ccnc3cc(Cl)ccc23)CC1)Nc1ccnc2cc(Cl)ccc12 | 0 |
CCOC(=O)C(CC(C)C)NC(=O)c1cc(SC#N)c(C)c2c1Nc1c(c(C)c3oc(=O)c(C)nc3c1C(=O)NC(CC(C)C)C(=O)OCC)O2 | 0 |
CC(C)COCSCC(NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)OC(C)(C)C | 0 |
CC(C)(C)OC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CSC(c1ccccc1)c1ccccc1)NC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1 | 0 |
Oc1ccnc2c1ccc1nccc(O)c12 | 0 |
CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 | 0 |
Cn1cnc(N)c1S(N)(=O)=O | 0 |
Cn1cnc(N)c1S(=O)(=O)Nc1ccccc1Cl | 0 |
Cc1ccccc1NS(=O)(=O)c1c(N)ncn1C | 0 |
CCC1=NS(=O)(O)=c2c(ncn2C)=N1 | 0 |
CN(C)S(=O)(=O)c1c(N)ncn1C | 0 |
CNS(=O)(=O)c1c(N)ncn1C | 0 |
CNS(=O)(=O)c1c(NC=O)ncn1C | 0 |
CCC(=C(C#N)c1ccc(OC)cc1)c1ccc(N(C)C)cc1 | 0 |
COc1ccc(C(C#N)=Cc2ccccc2OC)cc1 | 0 |
COc1ccc(C(C#N)=Cc2cccc(OC)c2OC)cc1 | 0 |
COc1ccc(C=C(C#N)c2ccc(OC)c(OC)c2)cc1 | 0 |
COc1ccc(C(C#N)=Cc2ccccc2)cc1 | 0 |
O=[N+]([O-])c1cc[n+]([O-])cc1 | 0 |
C=C(CN(C)C)c1ccccn1 | 0 |
CN1CCC2CCCCN2CC1=O | 0 |
CN(C)CC(CN(C)C)c1cccc(C(CN(C)C)CN(C)C)n1 | 0 |
CN(C)S(=O)(=O)C(c1ccccc1)C1(O)CCCCC1 | 0 |
O=C1NN=C2CCCCCCC12Cl | 0 |
O=C1NN=C2CCCCCCC12 | 0 |
O=C1NN=C2CCCCCC12 | 0 |
CCCCCCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O | 0 |
CCOC(=O)c1ccc(N2CN3c4ccccc4CCC3C2c2cnc(O)nc2O)cc1 | 0 |
COc1nn(C)c(=O)c2cccnc12 | 0 |
CN(C)N=Nc1c[nH]nc1C(N)=O | 0 |
CCOC(=O)C(C)(C)C(OP(=O)(CC)OCC)=C(C)C | 0 |
CCOC(=O)C(C)(C)C(OP(OCC)OCC)=C(C)C | 0 |
COC(=O)C(C)(C)C(OP1(=S)N(C)CCN1C)=C(C)C | 0 |
COC(=O)C(C)(C)C(OP(=S)(N(C)C)N(C)C)=C(C)C | 0 |
COC(=O)C(C)(C)C(=O)C(C)(C)P(C)(=O)OC | 0 |
COC(=O)C(C)(C)C(OP1(=S)OCCN1C)=C(C)C | 0 |
COC(=O)C(C)(C)C(OP(=O)(OC)OC)=C(C)C | 0 |
CCCOC(=O)C(C)(C)C(OP(OCCC)OCCC)=C(C)C | 0 |
O=C(CCCc1ccccc1)NO | 0 |
CC(C)(C)c1ccc(Br)c(CCC(=O)NO)c1 | 0 |
CC1(C)C2CCC1(C)C(Cl)([N+](=O)[O-])C2 | 0 |
CC(C)(CN(Cc1ccccc1)Cc1ccccc1)[N+](=O)[O-] | 0 |
CC(=O)NC(C)(C)C | 0 |
O=NC(=C(c1ccccc1)N1CCOCC1)c1ccccc1 | 0 |
Oc1nc(N2CCOCC2)nc2cc3ccccc3cc12 | 0 |
COc1ccc(-c2[nH]nc3c2CCCc2ccccc2-3)cc1 | 0 |
CCCCn1cnc2ccc3[nH]c(C)nc3c2c1=O | 0 |
Cc1ccc2c(c1)C(c1ccccc1)C1COC(=O)C1O2 | 0 |
N#CCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
CCOC(=O)CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
COC(=O)c1cn2ccc3ccccc3c2c1C(=O)OC | 0 |
CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2c1[nH]c1ccc(O)cc21 | 0 |
NC1C2C(CC(=O)O)OCC=C3CN4CCC1(C(=O)C(=O)O)C4CC32 | 0 |
O=C1CC2OCC=C3CN4CCC5(C(=O)O)C(N1)C2C3CC45 | 0 |
O=C1C=C(O)C(=NO)c2ccccc21 | 0 |
COc1cc2c(cc1Oc1c(O)c(OC)cc3c1C(C)N(C)CC3)C(C)N(C)CC2 | 0 |
COc1cc2c(cc1O)CN1Cc3c(ccc(OC)c3O)C2C1 | 0 |
Cc1cccc2nc3nc(Cl)c(Cl)nc3n12 | 0 |
Cc1ccc(S(=O)(=O)NC(=S)S)cc1 | 0 |
COc1ccc(S(C)=NS(=O)(=O)c2ccc(C)cc2)cc1 | 0 |
COc1cccc(S(C)=NS(=O)(=O)c2ccc(C)cc2)c1 | 0 |
Cc1ccc(S(=O)(=O)N=S(C)c2ccc(Cl)cc2)cc1 | 0 |
Cc1ccc(S(=O)(=O)N=S(C)c2cccc(Cl)c2)cc1 | 0 |
O=S(=O)(O)O.Oc1ccc([S+](c2ccc(O)cc2)c2ccc(O)cc2)cc1 | 0 |
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1[N+](=O)[O-] | 0 |
CC(=O)N1C(=O)C(C)(C2=CC(=O)c3ccccc3C2=O)c2ccc(Br)cc21 | 0 |
C=C(C)C(C)(C)n1[nH]c(=O)n(-c2ccccc2)c1=O | 0 |
COc1ccc(C(=C(c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 | 0 |
CN(C)c1ccc(N=C2C=CC(=O)c3ccccc32)cc1 | 0 |
O=C1C=C(c2ccccc2)C2(c3ccccc3)C1C1C(c3ccccc3)=C(c3ccccc3)C2C12SCCS2 | 0 |
O=C1OC2C=CC1C1C(=O)OC(=O)C21 | 0 |
COC(=O)c1oc(-c2ccccc2)c(-c2ccccc2)c1C(=O)OC | 0 |
c1ccc([PH](Cc2cccc3c2Cc2ccccc2-3)(c2ccccc2)c2ccccc2)cc1 | 0 |
OC(C1CO1)C(O)C1CO1 | 0 |
CC(C)C(O)(C(=O)OCC1=CC[N+]2([O-])CCC(O)C12)C(C)O | 0 |
C=CC1(C)CCC2C(=CCC3C2(C)CC(O)C(O)C3(C)COC2OC(CO)C(O)C(O)C2O)C1 | 0 |
C=CC1(C)CCC2C(=CCC3C(C)(COC4OC(CO)C(O)C(O)C4O)C(O)CCC23C)C1 | 0 |
COC1=C(Br)C(=O)c2nc(C)ccc2C1=O | 0 |
COC1=C(N)C(=O)c2nc(C)ccc2C1=O | 0 |
CCOC(=O)C[PH](c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | 0 |
CCOC(=O)C[PH](c1cccc(F)c1)(c1cccc(F)c1)c1cccc(F)c1 | 0 |
CCOC(=O)C[PH](c1cccc(OC)c1)(c1cccc(OC)c1)c1cccc(OC)c1 | 0 |
CCOC(=O)C[PH](c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1 | 0 |
CCOC(=O)C[PH](c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1 | 0 |
O=Nc1ccc(C=C2C(=O)C=CC2=O)cc1 | 0 |
CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(=O)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O | 0 |
CN1CCC2(CC1)N=C1CCN(C)CC1S2 | 0 |
O=S1(=O)CCCS(=O)(=O)C1CC1S(=O)(=O)CCCS1(=O)=O | 0 |
CCOP(=O)(OCC)ON=Cc1cccc(C(F)(F)F)c1 | 0 |
c1ccc(-c2onc3c2CCCC3)cc1 | 0 |
CCN(CC)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4 | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | 0 |
c1noc2c1CCCC2.c1onc2c1CCCC2 | 0 |
NC(CCCCCC(N)C(=O)O)C(=O)O | 0 |
Cc1cc(C)c(C(=O)OC(c2ccccc2)C(c2ccccc2)N2CCOCC2)c(C)c1 | 0 |
CN(C)C(c1ccccc1)C(O)c1ccccc1 | 0 |
CN(c1ccccc1)C(c1ccccc1)C(O)c1ccccc1 | 0 |
c1ccc(C2N=NN(c3ccccc3)C2N2CCCCC2)cc1 | 0 |
c1ccc(CC(c2ccccc2)N2CCOCC2)cc1 | 0 |
c1ccc(N2N=NC3CCCC32N2CCCCC2)cc1 | 0 |
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