smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Nc1cn(C2OC(CC(c3ccccc3)(c3ccccc3)c3ccccc3)C(O)C2O)c(=O)[nH]c1=O | 0 |
CCOc1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O | 0 |
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1OCc1ccccc1 | 0 |
CC(C)(C)NN=Nc1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O | 0 |
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1N=NNCc1ccccc1 | 0 |
COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O.[NaH] | 0 |
COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)O.[NaH] | 0 |
COc1cc(C=CC2=C(C#N)C(=O)OC2(C)C)ccc1O | 0 |
C=C1CCC(Br)C(C)(C)C12CCC(C)(O)C(Cl)C2 | 0 |
O=C(c1cc2ccccc2o1)N(Cc1ccccc1)c1ccccc1 | 0 |
O=[N+]([O-])N1C2OC3OC2N([N+](=O)[O-])C2OC3OC21 | 0 |
CC1(C)C(=O)N(c2ccccc2)C(=O)N1c1nc2ccccc2[nH]1 | 0 |
NC1c2ccccc2Nc2ccccc21 | 0 |
CNC(SC)=C1C(=O)OC(C)(C)OC1=O | 0 |
CCCC[Sn](CCCC)(OC(=O)c1cc(OC)c(OC)c(OC)c1)OC(=O)c1cc(OC)c(OC)c(OC)c1 | 0 |
CC[Sn](CC)(OC(=O)c1ccc(OC)c(OC)c1OC)OC(=O)c1ccc(OC)c(OC)c1OC | 0 |
CCCC[Sn](CCCC)(OC(=O)c1cc(OC)c(OC)cc1OC)OC(=O)c1cc(OC)c(OC)cc1OC | 0 |
CC[Sn](CC)(OC(=O)c1ccccc1F)OC(=O)c1ccccc1F | 0 |
CCCC[Sn](CCCC)(OC(=O)c1cccc(F)c1)OC(=O)c1cccc(F)c1 | 0 |
CC[Sn](CC)(OC(=O)c1ccc(F)cc1)OC(=O)c1ccc(F)cc1 | 0 |
CCCC[Sn](CCCC)(OC(=O)c1c(F)cccc1F)OC(=O)c1c(F)cccc1F | 0 |
CCCC[Sn](CCCC)(OC(=O)c1cccc(F)c1F)OC(=O)c1cccc(F)c1F | 0 |
CCCC[Sn](CCCC)(OC(=O)c1cc(F)cc(F)c1)OC(=O)c1cc(F)cc(F)c1 | 0 |
CCCC[Sn](CCCC)(OC(=O)c1cc(F)ccc1F)OC(=O)c1cc(F)ccc1F | 0 |
CCCC[Sn](CCCC)(OC(=O)c1ccc(C)c(N)c1)OC(=O)c1ccc(C)c(N)c1 | 0 |
CC[Sn](CC)(OC(=O)c1cc(OC)c(OC)c(OC)c1)O[Sn](CC)(CC)OC(=O)c1cc(OC)c(OC)c(OC)c1 | 0 |
CCCC[Sn](CCCC)(OC(=O)c1ccc(OC)c(OC)c1OC)O[Sn](CCCC)(CCCC)OC(=O)c1ccc(OC)c(OC)c1OC | 0 |
CCCC[Sn](CCCC)(OC(=O)c1cc(OC)c(OC)cc1OC)O[Sn](CCCC)(CCCC)OC(=O)c1cc(OC)c(OC)cc1OC | 0 |
CC[Sn](CC)(OC(=O)c1ccccc1F)O[Sn](CC)(CC)OC(=O)c1ccccc1F | 0 |
CC[Sn](CC)(OC(=O)c1cccc(F)c1)O[Sn](CC)(CC)OC(=O)c1cccc(F)c1 | 0 |
CC[Sn](CC)(OC(=O)c1ccc(F)cc1)O[Sn](CC)(CC)OC(=O)c1ccc(F)cc1 | 0 |
CC[Sn](CC)(OC(=O)c1c(F)cccc1F)O[Sn](CC)(CC)OC(=O)c1c(F)cccc1F | 0 |
CCCC[Sn](CCCC)(OC(=O)c1cccc(F)c1F)O[Sn](CCCC)(CCCC)OC(=O)c1cccc(F)c1F | 0 |
CCCC[Sn](CCCC)(OC(=O)c1cc(F)cc(F)c1)O[Sn](CCCC)(CCCC)OC(=O)c1cc(F)cc(F)c1 | 0 |
CCCC[Sn](CCCC)(OC(=O)c1cc(F)ccc1F)O[Sn](CCCC)(CCCC)OC(=O)c1cc(F)ccc1F | 0 |
CC[Sn](CC)(OC(=O)c1ccccc1OC)O[Sn](CC)(CC)OC(=O)c1ccccc1OC | 0 |
CC[Sn](CC)(OC(=O)c1cccc(OC)c1)O[Sn](CC)(CC)OC(=O)c1cccc(OC)c1 | 0 |
CCCC[Sn](CCCC)(OC(=O)Cc1ccc(F)cc1)OC(=O)Cc1ccc(F)cc1 | 0 |
CCC[Sn](CCC)(OC(=O)Cc1ccc(F)cc1)O[Sn](CCC)(CCC)OC(=O)Cc1ccc(F)cc1 | 0 |
CCCC[Sn](CCCC)(OC(=O)C=Cc1ccccc1F)OC(=O)C=Cc1ccccc1F | 0 |
CCCC[Sn](CCCC)(OC(=O)c1cccnc1SC)OC(=O)c1cccnc1SC | 0 |
CCC[Sn](CCC)(OC(=O)c1cccnc1SC)O[Sn](CCC)(CCC)OC(=O)c1cccnc1SC | 0 |
CCCC[Sn](CCCC)(OC(=O)c1nccnc1N)OC(=O)c1nccnc1N | 0 |
CCCC[Sn](CCCC)(SC1=NCCS1)SC1=NCCS1 | 0 |
CCOC(=O)c1c[nH]c2c(ccc3nn(C)nc32)c1=O | 0 |
C[Si](C)(C)C#CC(CO)=C(C#C[Si](C)(C)C)CO | 0 |
CCSc1nnc(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)n1-c1ccccc1 | 0 |
O=C(OCCOC(=O)c1ccc2c(c1)C1(SCCS1)c1ccccc1-2)c1ccc2c(c1)C1(SCCS1)c1ccccc1-2 | 0 |
CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC)cc1OC | 0 |
CCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1 | 0 |
CCOC(=O)C1(Br)C(c2ccccc2)NC(=O)NC1(C)Br | 0 |
CCOC(=O)C1(Br)C(c2ccccc2)NC(=O)N(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C1(C)Br | 0 |
CCOC(=O)C1=C(C)N(C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(=O)NC1c1ccccc1 | 0 |
CCOC(=O)C1=C(C)N(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C(=S)NC1c1ccccc1 | 0 |
C1=C(c2ccccc2)C(OC2Oc3ccccc3C=C2c2ccccc2)Oc2ccccc21 | 0 |
Cc1cn(C2CCC(CO)(CO)CC2O)c(=O)[nH]c1=O | 0 |
Nc1nc(O)c2ncn(CC3CCOC3=O)c2n1 | 0 |
Cc1cn(C2CCC(=O)C2)c(=O)[nH]c1=O | 0 |
Nc1ncnc2c1ncn2C1CCC(=O)C1 | 0 |
Cc1cn(C2CCCCC2O)c(=O)[nH]c1=O | 0 |
Nc1ncnc2c1ncn2C1CCCCC1O | 0 |
C=C(Cn1cnc2c(N)ncnc21)C(=O)OC | 0 |
Cc1cn(CC(CO)CCO)c(=O)[nH]c1=O | 0 |
Cc1cn(C2C=CC(O)CC2)c(=O)[nH]c1=O | 0 |
O=C(O)C1OCCOCCOC(C(=O)O)C(C(=O)O)OCCOCCOC1C(=O)O | 0 |
OCC1OC(OC2CCCN3CC(O)C(O)C23)C(O)C(O)C1O | 0 |
O=NN1CCN=C1c1ccc([N+](=O)[O-])cc1 | 0 |
COc1ccc2oc3c(OC)c(OC)c(OC)cc3c(=O)c2c1 | 0 |
CCN(CC)CCC1(C2CCCCC2)CCC(=O)NC1=O.Cl | 1 |
O=C1CCCCCCCCCCC(=O)N2CCOCCOCCN1Cc1cccc(n1)C2 | 0 |
O=C1CCCCCCCCCCC(=O)C2CCOCCOCCOCCC1Cc1cccc(n1)C2 | 0 |
CC(C)(CN1CCCCC1)C(=O)C=Cc1ccccc1.Cl | 0 |
Cc1ccc(C=CC(=O)C(C)(C)CN2CCCCC2)cc1.Cl | 0 |
CC(C)(CN1CCCCC1)C(=O)CC(SCCN)c1ccc(Cl)cc1.Cl | 0 |
CN1CC(=CC=Cc2ccccc2)C(=O)C(=CC=Cc2ccccc2)C1.Cl | 0 |
O=C1C=CC(=O)c2c1c1c(c3c2C2c4ccccc4C3c3ccccc32)C2c3ccccc3C1c1ccccc12 | 0 |
C[Si](C)(C)C1([Se]c2ccccc2)CCC1C(=O)c1ccccc1 | 0 |
O=C1OCc2c1cc1ccc(O)c(OC3OC(CO)C(O)C(O)C3O)c1c2-c1ccc2c(c1)OCO2 | 0 |
C1COCCSC2=C(SCCO1)SC(=C1SC3=C(SCCOCCOCCS3)S1)S2 | 0 |
OCC1OC(Oc2cc(O)cc(CCc3ccc(O)c(O)c3)c2)C(O)C(O)C1O | 0 |
NC1CCCCC1.O=P(O)(O)C1(P(=O)(O)O)CC1 | 0 |
C=C1C(=O)OC(c2ccoc2)CC1C1(C)CCCC2(C)C(=O)OCC21 | 0 |
NC(N)NCCCc1cn2c(n1)C1CCCN1C(=O)C2Cc1ccccc1.O=C(O)C(F)(F)F | 0 |
Nc1c2ccccc2nc2c(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cccc12 | 0 |
N=C(N)NS(=O)(=O)c1ccc(NC(=O)c2cccc3c(N)c4ccccc4nc23)cc1 | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c(N)c5ccccc5nc34)cc2)n1 | 0 |
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c(N)c5ccccc5nc34)cc2)no1 | 0 |
NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)N4CCN(CCO)CC4)cccc23)cc1 | 0 |
N=C(N)NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)N4CCN(CCO)CC4)cccc23)cc1 | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)N5CCN(CCO)CC5)cccc34)cc2)n1 | 0 |
Cc1cc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)N5CCN(CCO)CC5)cccc34)cc2)no1 | 0 |
NS(=O)(=O)c1ccc(NC(=O)c2cccc3cc4ccccc4nc23)cc1 | 0 |
N=C(N)NS(=O)(=O)c1ccc(NC(=O)c2cccc3cc4ccccc4nc23)cc1 | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4cc5ccccc5nc34)cc2)n1 | 0 |
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4cc5ccccc5nc34)cc2)no1 | 0 |
CS(=O)(=O)OCCN1CCN(C(=O)c2cccc3c(Nc4ccc(S(N)(=O)=O)cc4)c4ccccc4nc23)CC1 | 0 |
Cc1cc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)N5CCN(CCOS(C)(=O)=O)CC5)cccc34)cc2)no1 | 0 |
CS(=O)(=O)OCCN1CCN(C(=O)c2cccc3c(Nc4ccc(S(=O)(=O)NC(=N)N)cc4)c4ccccc4nc23)CC1 | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)N5CCN(CCOS(C)(=O)=O)CC5)cccc34)cc2)n1 | 0 |
NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)N4CCN(CCO)CC4)ccc(Cl)c23)cc1 | 0 |
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