smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
N#CC1C(C#N)C2CC1C1N=NN(c3ccccc3)C21
| 0 |
N#CC1(Cl)CC2CC1C1N=NN(c3ccccc3)C21
| 0 |
O=C1O[Ni-2]2(Cl)NC1Cc1c[nH]c[n+]12
| 0 |
O=S(=O)(O)CC(O)CCl
| 0 |
Cc1n(Cc2ccc([N+](=O)[O-])cc2)c2c([n+]1-c1ccccc1)C(=O)c1ccccc1C2=O
| 0 |
CC(=O)c1cccc(NC2C(N)C(NC(=O)N(C)C)(C(C)O)C(C)(O)C2(O)COC(=O)c2c(C)cccc2O)c1
| 0 |
O=C(NNC(=O)c1ccncc1)c1ccncc1
| 0 |
C1CN2C(=N1)N1CCN=C1N1CCN=C21
| 0 |
Cc1cc(C=Cc2ccnc3ccccc23)ccc1N(C)C
| 0 |
Oc1ccc(I)c2cccnc12
| 0 |
O=C(O)c1cc2ccccc2oc1=O
| 0 |
O=C1C2CC3OC3CC2C(=O)N1CN1C(=O)C2CC3OC3CC2C1=O
| 0 |
O=C1C2CC3OC3CC2C(=O)N1CCCCCCN1C(=O)C2CC3OC3CC2C1=O
| 0 |
CCCCOC(=O)C1CC2OC2CC1C(=O)OCCOCCOC(=O)C1CC2OC2CC1C(=O)OCCCC
| 0 |
CCCCOC(=O)C1CC2OC2CC1C(=O)OCCCCOC(=O)C1CC2OC2CC1C(=O)OCCCC
| 0 |
C1Cn2nnnc2N1
| 0 |
COc1cc(N=O)c(N=O)cc1[N+](=O)[O-]
| 0 |
CC12CCC(c3no[n+]([O-])c31)C2(C)C
| 0 |
O=Nc1c(-c2ccccc2)nnc(-c2ccccc2)c1N=O
| 0 |
CC12CCC(OC3OC(CO)C(O)C(O)C3O)CC1CCC1C2CCC2(C)C(C3=CCOC3=O)CCC12O
| 0 |
NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
| 0 |
Cc1cc(=O)c2c(o1)-c1c(cc(O)c(O)c1C(=O)O)OC2
| 0 |
COc1cc(NC(C)=O)c(OC)cc1Cl
| 0 |
O=CNc1ccc(S(=O)(=O)c2ccc(NC=O)cc2)cc1
| 0 |
OC1C2CCCC1C1(CCCCC1)C1CCCCC21O
| 0 |
CCCCC1OCCOC1C1COCCO1
| 0 |
O=C(c1ccccc1)N1C(=O)c2ccccc21
| 0 |
COc1cc2c(cc1OC)C1C(=O)c3c(O)cc4c(c3OC1CO2)C=CC(C)(C)O4
| 0 |
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1O
| 0 |
COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(OC)c1OC
| 1 |
COc1ccc(-c2cc(=O)c3c(OC)c(O)c(OC)cc3o2)cc1
| 0 |
COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1
| 0 |
COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1
| 0 |
CC1CN1C(=O)NCCCCCCNC(=O)N1CC1C
| 0 |
O=C(O)CSSCC(=O)O
| 0 |
O=C(O)C1CCC(C(=O)O)SS1
| 0 |
C[N+](C)(C)CC1C2C=CC(C2)C1CO
| 0 |
O=C1OC(C(O)CO)C(O)=C1Nc1ccc(S(=O)(=O)c2ncc(NC3=C(O)C(C(O)CO)OC3=O)s2)cc1
| 0 |
C[n+]1cn(C2OC(CO)C(O)C2O)c2[nH+]c(O)nc(O)c21
| 0 |
O=[N+]([O-])c1nc[nH]c1S
| 0 |
O=c1ccc2ccccc2n1Cc1ccc2ccccc2n1
| 0 |
Cc1nc2c(O)ccc(O)c2nc1C
| 0 |
Cc1ccc(C)n1-n1c2ccccc2c2ccccc21
| 0 |
CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
| 0 |
CCCCCCCCCCCCCCCCC(O)CS(=O)(=O)O
| 0 |
N#CCCN(CCO)CCO
| 0 |
CCC(C)=C1CC(C)(C)N=C1C
| 0 |
CC1=NC(C)(C)CC2CCC(O)C12
| 0 |
C=C(C)C1=NC(C)(C)CC1=C(C)C
| 0 |
CC1(C)CC2CCC(O)C2C(CCO)N1
| 0 |
CC(C)=C1CC(C)(C)N=C1CCN1CCOCC1
| 0 |
CC(C)=C1CC(C)(C)N=C1CCC1=NC(C)(C)CC1=C(C)C
| 0 |
C1COCCO1.CC(C)NC(=N)NC#N
| 0 |
COc1cc(NCCCCCNC(=N)NC#N)c2ncccc2c1
| 0 |
O=c1oc2ccccc2cc1Cl
| 0 |
O=C1c2ccccc2OC(Cl)(c2ccccc2)C1Cl
| 0 |
CC(=O)Oc1ccccc1C(=O)C=Cc1ccccc1
| 0 |
O=C(CCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
| 0 |
N=C(N)Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(CC(=N)N)cc3)cc2)cc1
| 0 |
O=C1N(C2CCCCC2)CC2(Cc3ccccc3)c3ccccc3NC12O
| 0 |
Cc1ccc(Nc2nc(N)nc(O)c2N=O)cc1
| 0 |
CCCCCCCCCC1OC(CCCCCCCCC)OC(CCCCCCCCC)O1
| 0 |
CN(C)CCN1C(=O)C2C3CCC(C)(O3)C2C1=O
| 0 |
CC[N+](C)(CC)CCCC(C)N1C(=O)C2CCCCC2C1=O
| 0 |
Cc1c(CN2CCOCC2)cc(C(C)C)c(O)c1CN1CCOCC1
| 0 |
COc1cc(C(O)C(O)c2cc(CN3CCOCC3)c(O)c(OC)c2)cc(CN2CCOCC2)c1O
| 0 |
O=C(C(c1ccccc1)c1ccccc1)N1CCN(c2ccccn2)CC1
| 0 |
CC1CCCN(CC(O)CN2CCN(CC(O)CN3CCCC(C)C3)C(C)C2)C1
| 0 |
CCCCCCCCCCCCCCCC[N+]1(C)CC2CCCCC2C1
| 0 |
NC(=O)CS(=O)(=O)NC(N)=O
| 0 |
COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(OC)c1O
| 0 |
CCC(c1ccc(OC(C)=O)c(CC(Br)CBr)c1)C(CC)c1ccc(OC(C)=O)c(CC(Br)CBr)c1
| 0 |
CC(C)CNC(=S)NN=Cc1ccncc1
| 0 |
CC(C=Cc1ccccc1Cl)=NC(=S)NC(N)=S
| 0 |
CC(C=Cc1ccc(N(C)C)cc1)=NNC(=S)NCC(C)C
| 0 |
OC1(c2ccccc2)c2ccccc2CCC1Br
| 0 |
Cc1cccc(Cl)c1NC=O
| 0 |
CCCC(C(=O)OCC)N1C(=O)c2ccccc2S1(=O)=O
| 0 |
C=CCCCCCCCCCOC=O
| 0 |
O=[N+]([O-])c1ccc(OP(=O)(Oc2ccc([N+](=O)[O-])cc2)OP(=O)(Oc2ccc([N+](=O)[O-])cc2)Oc2ccc([N+](=O)[O-])cc2)cc1
| 0 |
CCCCCCCNC(=S)NN=Cc1ccccc1O
| 0 |
Oc1ccccc1C=NNC(=S)Nc1cccc2cc3ccccc3nc12
| 0 |
Cn1nc(C(N)=O)c(=O)[nH]c1=O
| 0 |
Nc1c(Cl)ncnc1NCCO
| 0 |
Cc1ccc2ccccc2c1CSc1ncnc2c1ncn2C1OC(CO)C(O)C1O
| 0 |
O=C1C2=C(SCCS2)C(=O)c2ccccc21
| 0 |
CCCCCCc1cc(S(=O)(=O)O)c(O)cc1O
| 0 |
COC1OOC(OC)c2ccccc2-c2ccccc21
| 0 |
O=C(C[n+]1ccccc1)c1ccc(O)c(O)c1
| 0 |
O=C(C[n+]1ccc2ccccc2c1)c1ccc(O)c(O)c1
| 0 |
Cc1ccc([Si](O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
| 0 |
O=C1c2ccccc2-c2cc(N3C(=O)C=CC3=O)ccc21
| 0 |
O=C1C(O)C(O)C(O)C(O)C1O
| 0 |
CC(C)CN(CC(C)C)C(=O)C(Br)C(Br)C(=O)O
| 0 |
c1ccc(C2COC(c3ccc4c(c3)OCO4)O2)cc1
| 0 |
CCOc1ccc(C2OCCC(C)O2)cc1OC
| 0 |
CCCCCCC1OC(C(=O)OCCCC)C(C(=O)OCCCC)O1
| 0 |
CC1(C)OC(=O)CC2(C)OC12
| 0 |
Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O
| 0 |
O=C1OC2CCCC1O2
| 0 |
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