smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
CN(C)P(=O)(c1ccccc1)c1ccccc1
| 0 |
C1CN[Ni-4]23(N1)(NCCN2)NCCN3.[O-][Cl+3]([O-])([O-])O
| 0 |
NCCCNCCNCCCN
| 0 |
CC1=[N+]2CCN3C(C)(C)CC(C)=[N+]4CCN(C(C)(C)C1)[Ni-2]324.F[B-](F)(F)F
| 0 |
CC(=O)C1C=[N+]2CC[N+]3=CC(C(C)=O)C(C)=[O+][Ni-2]23[O+]=C1C
| 0 |
CC(=O)C(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccc1
| 0 |
CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN(C)c5ncnc6c5ncn6C5OC(CO)C(O)C5O)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(C)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 |
CCO.CCOC(=O)Nc1cc2c(c(N)n1)N=C(CN(C)c1ccccc1)CN2
| 0 |
CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)=CCC3N)C2O)OCC1(C)O.O=S(=O)(O)O
| 0 |
CCOC(=O)NC1=C(N2CC2)C(=O)C(NC(=O)OCC)=C(N2CC2)C1=O
| 0 |
CCCC[Sn]1(CCCC)SCCN1S(=O)(=O)c1ccc(C)cc1
| 0 |
Cn1c2ccccc2c2nn3cnnc3nc21
| 0 |
Cn1c2ccccc2c2nnc(S)nc21
| 1 |
Cn1c2ccccc2c2nnc(SCCN3CCOCC3)nc21
| 0 |
Cn1c2ccccc2c2nnc(NCCCO)nc21
| 0 |
Cn1c2ccccc2c2nnc(NCCCCO)nc21
| 0 |
CCn1c2ccccc2c2nnc(NCCCO)nc21
| 0 |
CC(O)CCNc1nnc2c3ccccc3n(C)c2n1
| 0 |
CCCC[Sn](Cl)(CCCC)SC(=S)NCCNC(=S)S[Sn](Cl)(CCCC)CCCC
| 0 |
COc1ccc(-c2c(C)c(C)nc(Cl)c2C#N)c(OCc2ccccc2)c1OC
| 0 |
COc1ccc(-c2c(C#N)cnc(C)c2C)c(O)c1OC
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5C(C)CN(Cc6ccc(Cl)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 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5C(C)CN(Cc6ccc(C#N)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 |
COc1ccc(CN2CC(C)N(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)C(C)C2)cc1
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCCN(Cc6ccccc6)CC5)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=NNc5nc6c(N)ncnc6n5C5OC(CO)C(O)C5O)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 |
COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
| 0 |
O=c1cc(-c2cccs2)ss1
| 1 |
CCCCNC(C)(C)C(SSSC(C)=O)c1ccco1
| 0 |
Cc1cc(-c2ccccc2)[s+]s1
| 0 |
Cc1cc(C)[s+]s1
| 0 |
O=C(O)C1CCSS1
| 0 |
CCOC(=O)CN1CCC2CC1c1c([nH]c3ccccc13)C21OCCO1
| 0 |
NN=C1c2ccccc2-c2nc3c(N)nnc(N)c3nc21
| 0 |
Cc1c(CC#N)cc(C)c2c3c([nH]c12)-c1ccccc1CC3
| 0 |
CC1(O)Cn2c(nc3nccnc32)S1
| 0 |
O=Cc1c[nH]c2nccnc12
| 0 |
CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21
| 1 |
CC(=O)OCCn1c([N+](=O)[O-])cnc1C=[N+]([O-])CCO
| 0 |
CC1(C)CC(=O)C2=C(C1)Nc1ccc(Cl)cc1NC2c1ccccc1
| 0 |
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccc1
| 0 |
O=C1CCCC2=C1C(c1ccncc1)Nc1ccccc1N2
| 0 |
CC1(C)CCC2=C(C1)Nc1ccc(Cl)cc1NC2c1ccc([N+](=O)[O-])cc1
| 0 |
CC1(C)CC(=O)C2C(C1)Nc1ccccc1NC2c1ccccc1[N+](=O)[O-]
| 0 |
CC1(C)CC(=O)C2C(C1)Nc1ccccc1NC2c1cccc([N+](=O)[O-])c1
| 0 |
COc1ccc(C2Nc3ccccc3NC3CC(C)(C)CC(=O)C32)cc1
| 0 |
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc([N+](=O)[O-])cc1
| 0 |
CC1(C)CC(=O)C2=C(C1)Nc1ccc(Cl)cc1NC2c1cccc([N+](=O)[O-])c1
| 0 |
COc1ccc(C2Nc3cc(Cl)ccc3NC3=C2C(=O)CC(C)(C)C3)cc1
| 0 |
CCC(=O)NC1Cc2cc(C)cc(C)c21
| 0 |
Cc1cc(C)c2c(c1)CC2NC(=O)Cc1ccccc1
| 0 |
Cc1cc(C)c2c(c1)CC2N
| 0 |
CCCC(=O)NC1Cc2cc(C)cc(C)c21
| 0 |
O=[N+]([O-])c1cc(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c2)ccc1Cl
| 0 |
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(NC(C)=O)CC2
| 0 |
CC(C)=CCCC1(C)C=Cc2c(c(C)cc3c2[nH]c2ccccc23)O1
| 0 |
COc1ccccc1N1CCCSC1=Nc1ccccc1
| 1 |
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
| 0 |
N=C(CSS(=O)(=O)O)NC1CC2CCC1C2
| 0 |
N=C(CSS(=O)(=O)O)NCCSc1ccc(Cl)cc1
| 0 |
CC(C)(C)C1CCC(NC(=N)CSS(=O)(=O)O)CC1
| 0 |
N=C(CSS(=O)(=O)O)NCCCc1ccccc1
| 0 |
CC(C)NC(=N)CSS(=O)(=O)O
| 0 |
N=C(CSS(=O)(=O)O)NCc1ccccc1
| 0 |
N=C(CSS(=O)(=O)O)NCCCCOc1ccccc1
| 0 |
N=C(CSS(=O)(=O)O)NCC12CC3CC(CC(C3)C1)C2
| 0 |
N=C(CSS(=O)(=O)O)NCCCc1nc2ccccc2[nH]1
| 0 |
CCNC(=N)C(C)SS(=O)(=O)O
| 0 |
O=S(=O)(O)SCC1=NCCN1
| 0 |
N=C(CSS(=O)(=O)O)NCCc1ccccn1
| 0 |
CN(C)C(=N)CSS(=O)(=O)O
| 1 |
Cc1ccc(CNC(=N)CSS(=O)(=O)O)cc1C
| 0 |
N=C(CSS(=O)(=O)O)NCCc1c[nH]c(=S)[nH]1
| 0 |
N=C(CSS(=O)(=O)O)NCCc1ccc(O)cc1
| 0 |
CC1(C)C2CCC1(C)C(NC(=N)CSS(=O)(=O)O)C2
| 0 |
Cn1c(CCNC(=N)CSS(=O)(=O)O)nc2ccccc21
| 0 |
O=S(=O)(O)SCNCNCCSCc1ccccc1
| 0 |
N=C(CSS(=O)(=O)O)NC1CC1
| 0 |
N=C(CSS(=O)(=O)O)NCCCCc1ccccc1
| 0 |
CC(SS(=O)(=O)O)C(=N)NCc1ccccc1
| 0 |
N=C(CSS(=O)(=O)O)NCCc1ccccc1
| 0 |
CCNC(=N)CSS(=O)(=O)O
| 0 |
N=C(CCSS(=O)(=O)O)NCC(c1ccccc1)c1ccccc1
| 1 |
N=C(CSS(=O)(=O)O)NCCCOCc1ccccc1
| 0 |
NC(=S)NCC12CC3CC(CC(C3)C1)C2
| 0 |
C=C1C(=O)OC2C1C(OC(=O)C(C)=CCOC(C)=O)CC1(CO1)C1C(O)C3OC3(C)C21
| 0 |
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
| 0 |
CCCC[Sn]1(CCCC)N(S(=O)(=O)c2ccc(C)cc2)c2ccccc2N1S(=O)(=O)c1ccc(C)cc1
| 0 |
NNc1c(C(N)=O)c2c(N)ncnc2n1C1OC(CO)C(O)C1O
| 0 |
O=C1COc2ccc(F)cc2N1
| 0 |
O=S(=O)(O)CCC(O)S(=O)(=O)O
| 0 |
CCC(=O)ON[N+](=O)[O-]
| 0 |
CCN(CC)C(=O)SCCSC(=O)N(CC)CC
| 0 |
O=C1c2ccccc2C(=O)N1N1C(=O)C2C3CCC(O3)C2C1=O
| 0 |
O=C1C2C3CCC(O3)C2C(=O)N1N1C(=O)C2C3CCC(O3)C2C1=O
| 0 |
CCCCCCCCCCCC[N+](CCCCCCCCCCCC)=C1SCCS1
| 0 |
C1CSC(=[N+]2CC[N+](=C3SCCS3)CC2)S1
| 0 |
CC1=CC(C(=O)O)P(C)(=O)C1
| 0 |
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