smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN(Cc5ccccc5)C56CC7CC(CC(C7)C5)C6)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
| 0 |
CCCCCCCCN(N=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)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)C1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
| 0 |
C=C(C)C1CCC2=CC(CC3(C)OC3c3cc(C(=O)OC)c(o3)C1)OC2=O
| 0 |
CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
| 0 |
CC1CC2NC(C)CC3NC(C)CC(N1)N32
| 0 |
COC(=O)c1ccccc1C1=C(O)C(=O)C(c2ccccc2C(=O)OC)=C(O)C1=O
| 0 |
C=C1C=CN(C(C)=O)C(OC(C)=O)C1SC(C)(C)C
| 0 |
c1ccc2c(NCCCCCCNc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1
| 0 |
c1ccc2c(NCCCCCCCCNc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1
| 0 |
COc1ccc(C(CC(C)=O)c2c(O)c3ccccc3oc2=O)cc1OC
| 0 |
O=C1NN=C(C2CCCCC2)C12CCCCC2
| 0 |
O=S(=O)(O)NC1CCCCC1
| 0 |
N#Cc1ccccc1NC1OCC(O)C(O)C1O
| 0 |
O=[N+]([O-])c1ccc(-c2nc3c(o2)CCC3)cc1
| 0 |
C=C(C)C(=O)OC1C2C(C)C(=O)OC2C(O)C(C)C2C=CC(=O)C21C
| 0 |
O=[N+]([O-])c1ccc(-c2nc(N(CCO)CCO)c3ccccc3n2)o1
| 0 |
O=C(CNC(=O)c1ccc(Cl)cc1)NO
| 0 |
CC(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1
| 0 |
CNC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
| 0 |
CNC(=O)Nc1ccc(Cl)cn1
| 0 |
Brc1ccc(C2=CSC3=NCCN23)cc1
| 0 |
O=C(O)CC(NC(=O)CP(=O)(O)O)C(=O)O.[NaH]
| 0 |
O=c1c(Cl)c(Cl)cnn1-c1ccccc1
| 0 |
N=c1nc2[nH]s[nH]c-2nc1=N
| 0 |
CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1.O=C(O)C(=O)O
| 0 |
N#CC(=C(N)c1ccccc1)c1ccccc1
| 0 |
COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C
| 0 |
COc1ccc2nc3cc(Cl)ccc3c(NCCC[N+](C)(C)CCCCCCCCCCCCCCCC[N+](C)(C)CCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1
| 0 |
COc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2
| 0 |
CC1=CC(C)N(C(=O)c2ccc(Cl)cc2)CCN1C(=O)c1ccc(Cl)cc1
| 0 |
NC(Cc1cc(O)c(O)c(S(=O)(=O)c2ccccc2)c1)C(=O)O
| 0 |
COc1cc2c(c(Oc3ccc(C)cc3)c1)CN(C)CC2
| 0 |
CCC(C)C1NC(=O)C(N(C)C)Cc2cc(ccc2OC)C=CNC(=O)C(Cc2ccccc2)NC1=O
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5C(C)CN(Cc6cccc(O)c6)CC5C)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=Nn5c(=O)[nH]c6ccccc6c5=O)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
| 0 |
Nc1ccc(N=Nc2ccccc2)c(N)n1
| 0 |
O=c1[nH]c(=O)ss1
| 1 |
COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C
| 0 |
NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2O)C(N)C(O)C1O.O=S(=O)(O)O
| 0 |
O=C1C(CO)=C(CO)C(=O)c2c(O)ccc(O)c21
| 0 |
COc1cc2c(cc1OCc1ccccc1)C=CN(C(=O)c1ccccc1)C2C#N
| 0 |
O=C1c2ccccc2C(=O)N1CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
c1cc2nc(c1)CSCCCCCCCCSC2
| 0 |
O=C(O)C=CC=CC(=O)O
| 0 |
CS(=O)(=O)C(CC(S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O
| 0 |
O=C1c2ccccc2C(=O)N1N1CC1Br
| 0 |
CCCCCCCCCC=C(CC(=O)O)C(=O)O
| 0 |
O=S1(=O)C=C(c2ccccc2)C2(c3ccccc3)C=NNC21
| 0 |
N#CNC(=N)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
| 0 |
COC1CC(CC(C)O)CN(C#N)CCc2c1[nH]c1ccccc21
| 0 |
COC1CC(CC(C)=O)CN(C#N)CCc2c1[nH]c1ccccc21
| 0 |
CC1C=CC(C(=O)O)C2C(=O)OC(=O)C12
| 0 |
Nc1nc(S)nc(O)c1N=O
| 0 |
O=C(O)C(CS(=O)(=O)O)S(=O)(=O)O
| 0 |
O=P1(Cc2ccccc2)C(c2ccccc2)=C(O)C2CCCC21
| 0 |
O=C(O)Cn1c(=O)ccc2ccccc21
| 0 |
CC(C)(C)C(=O)CS(=O)(=O)O
| 0 |
COc1cc(OC)c(C=Cc2cc(C=Cc3c(OC)cc(OC)cc3OC)[n+](C)c3ccccc23)c(OC)c1
| 0 |
CC1=C(CCC(=O)O)C2=NC1=Cc1[nH]c(c(C(C)O)c1C)C=C1C(C)=C(C(C)O)C3=[N+]1[Pt-2](Cl)(Cl)n1c(c(C)c(CCC(=O)O)c1=C2)=C3
| 0 |
O=S(=O)(c1ccccc1)S(=O)(=O)c1ccccc1
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5C(C)CN(Cc6ccccc6O)CC5C)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5C(C)CN(Cc6ccc([N+](=O)[O-])cc6)CC5C)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
| 0 |
COc1cccc(CN2CCCN(N=Cc3c4c(O)c5c(O)c(C)c6c(c5c3O)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)N4)O6)CC2)c1
| 0 |
COC(=O)C(O)=C(C(=O)OC)[n+]1cc(Br)cc2ccccc21
| 0 |
CC1C(C)(C)P(=O)(Nc2ncn[nH]2)C1(C)C
| 0 |
COc1c(O)c2c(=O)cc3c4c5c(cc(=O)c6c(O)c(OC)c(CC(C)O)c(c(c1CC(C)O)c24)c65)OCO3
| 0 |
Cc1nonc1C(=O)NN
| 0 |
Cc1nonc1NC(=O)OCc1ccccc1
| 0 |
Cc1c(NC(=O)OCc2ccccc2)no[n+]1[O-]
| 0 |
Cc1no[n+]([O-])c1NC(=O)OCc1ccccc1
| 0 |
CC12CCC(OC(=O)CCC(=O)O)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O
| 0 |
CC1(CO)C(O)CCC2(C)C1CCC1CC3CC12CCC3(O)CO
| 0 |
COc1cc(OC)c2c(O)c3c(c(-c4ccc5cc6c(c(O)c5c4O)C(=O)CC(C)(O)C6)c2c1)CC(C)OC3C
| 0 |
O=C(CCl)N1CCC(CC2(c3cc4ccccc4[nH]3)OCCO2)CC1
| 0 |
Cn1c(C(O)(Cc2ccccn2)Cc2ccccn2)cc2ccccc21
| 0 |
Cc1c2cc[n+]([O-])cc2c(C)c2c1[nH]c1ccccc12
| 0 |
CCOC(=O)CN1CCC2CC1c1c([nH]c3ccccc13)C2c1cc2c(cc1OC)N(C)C1C(O)(C(=O)OC)C(OC(C)=O)C3(CC)C=CCN4CCC21C43
| 0 |
OCC1OC2NC(=S)OC2C1O
| 0 |
O=C(O)C1C2CCC(O2)C1C(=O)O
| 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1S
| 0 |
CC(=O)O.Cc1cc(NCCCCCCNc2cc(C)nc3ccc(N)cc23)c2cc(N)ccc2n1
| 0 |
Clc1cc(Cl)c(SSc2cc(Cl)c(Cl)cc2Cl)cc1Cl
| 0 |
CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC3N(c4ccccc4Cl)C32C#N)C1
| 0 |
CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC3N(c4ccccc4)C32C(C)=O)C1
| 0 |
CCN=C1C=CC(=C(c2ccc(NCC)c(C)c2)c2cc(O)c(S(=O)(=O)O)cc2S(=O)(=O)O)C=C1C
| 0 |
Cc1ccc(S(=O)(=O)N2CCn3ncc(C#N)c32)cc1
| 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
| 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
| 0 |
COc1ccc(CN2CCCN(N=Cc3c4c(O)c5c(O)c(C)c6c(c5c3O)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)N4)O6)CC2)cc1
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5C(C)CN(Cc6ccc(NC(C)=O)cc6)CC5C)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
| 0 |
COc1cccc(CN2CCN(N=Cc3c4c(O)c5c(O)c(C)c6c(c5c3O)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)N4)O6)CC2)c1
| 0 |
CCCCCCCCN1CCCN(N=Cc2c3c(O)c4c(O)c(C)c5c(c4c2O)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)N3)O5)CC1
| 0 |
Cc1nc(O)nc(O)c1C=CC(=O)NC(CO)CS(=O)Cc1ccccc1
| 0 |
OCC1OC(n2ccc3c2ncn2cnnc32)C(O)C1O
| 0 |
Cc1cc(N(CCCl)CCCl)ccc1N=Nc1ccccc1
| 0 |
O=S(=O)(O)CCCCS(=O)(=O)O
| 0 |
CC(C)C(N)S(=O)(=O)O
| 0 |
CCNC(=S)NN=C(c1ccc(OC)cc1)P(=O)(OCC)OCC
| 0 |
CC(C)(C)C1=CC(=O)C(Cl)(C(C)(C)C)C(Cl)C1=O
| 0 |
O=C1NC(=O)C(SSC2C(=O)NC(=O)NC2=O)C(=O)N1
| 0 |
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