smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
COC(=O)C12C(=CCP1(C)=O)C(c1ccccc1)=NN2c1ccccc1
| 0 |
COC1=C(C(=O)O)P(C)(=O)CC1
| 0 |
CCNCC.O=C1C2CCCC1C1C(=[N+]([O-])[O-])C=C([N+](=O)[O-])C2C1[N+](=O)[O-]
| 0 |
Cl[Pd-2]1(Cl)NCC[N+]12CC2
| 0 |
CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CC(=O)OC3(C)C1C2C
| 0 |
CC(=O)OC1CCC2(C)C(CCC3C4CC=C(C(C)=O)C4(C)OC(=O)CC32)C1
| 0 |
CC[Ge]1(CC)CCC2(CCN(CCCN(C)C)C2)CC1
| 0 |
C[PH]1(c2ccccc2)CCC(N)=C(C#N)C1
| 0 |
CSc1ncnc2c1C[PH](Cc1ccccc1)(c1ccccc1)CC2
| 0 |
CCOC(=O)c1[nH]c2c(OC)n[n+]([O-])cc2c1[N+](=O)[O-]
| 0 |
CCOC(=O)c1[nH]c2c(OC)n[n+]([O-])cc2c1Br
| 0 |
CCOC(=O)C(=O)c1c([N+](=O)[O-])[nH]c2c(OC)n[n+]([O-])cc12
| 0 |
COc1cc(N=CNc2cc(OC)n[n+]([O-])c2)c[n+]([O-])n1
| 0 |
Cc1cc2cc3n(c2nn1)N=C(Cl)CC3
| 0 |
Cn1nccc2c(=O)n(C)c(=O)nc1-2
| 0 |
O=C(O)C1SCCCS1
| 0 |
CCCCC1(C(=O)OCC)SCCCS1
| 0 |
CCOC(=O)C1(Cc2ccccc2)SCCCS1
| 0 |
O=c1[nH]c2nc(SCc3ccccc3)n(Cc3ccccc3)c2c(=O)n1OS(=O)(=O)c1ccccc1
| 0 |
CSc1nc2c(n1-c1ccccc1)C(=O)C(OS(=O)(=O)c1ccccc1)C(=O)N2
| 0 |
N=C(CSSCC(=N)NC1CCCCC1)NC1CCCCC1
| 0 |
CC12CC3CC(C)(C1)CC(CNC(=N)CS)(C3)C2
| 0 |
CCCCCCCCCNC(=N)CSSCC(=N)NCCCCCCCCC
| 0 |
N=C(N)SC12CC3CC(CC(C3)C1)C2
| 0 |
NCCSC12CC3CC(CC(C3)C1)C2
| 0 |
CC12CC3CC(C)(C1)CC(SC(=N)N)(C3)C2
| 0 |
N=C(CS)NCC1C2CC3CC(C2)CC1C3
| 0 |
N=C(CSSCC(=N)NCCCCCSC12CC3CC(CC(C3)C1)C2)NCCCCCSC12CC3CC(CC(C3)C1)C2.O=S(=O)(O)O
| 0 |
CC12CC3CC(C)(C1)CC(SCCCCCNC(=N)CSSCC(=N)NCCCCCSC14CC5CC(C)(CC(C)(C5)C1)C4)(C3)C2.O=S(=O)(O)O
| 0 |
CC(C)(C)OP(=O)(S)OC(C)(C)C.CCN
| 0 |
CC(CNC(=N)CSS(=O)(=O)O)OC12CC3CC(CC(C3)C1)C2
| 0 |
CC12CC3CC(C)(C1)CC(SCCN)(C3)C2
| 0 |
N=C(CSP(=O)(O)O)NCC12CC3CC(CC(C3)C1)C2
| 0 |
CC(CN)OC12CC3CC(CC(C3)C1)C2
| 0 |
NC1(CSS(=O)(=O)O)CCN1
| 0 |
N=C(CSS(=O)(=O)O)NCc1cccs1
| 0 |
CC(SC(=N)N)C(=N)N
| 0 |
Cn1cccnc1=O
| 0 |
CCCc1cc(O)nc(SCC(=O)O)n1
| 0 |
CCn1ccc(=O)nc1
| 0 |
S=C1NC=CC(S)N1
| 0 |
CC1=CC(S)NC(=S)N1
| 0 |
CCOC(=O)c1nc(SC)n(C)c1C(=O)OCC
| 0 |
COc1ccc2c(O)c(C)c(=O)n(C)c2c1
| 0 |
Cc1c(O)c2ccc(Cl)cc2n(C)c1=O
| 0 |
Cc1c(O)nc2ccccc2c1O
| 0 |
Cc1c(O)c2ccccc2n(C)c1=O
| 0 |
O=c1[nH]c2cccnc2c(=O)n1O
| 0 |
CCCCN1C(=O)N(c2ccc(OCC)cc2)C2N(CCCC)C1C(C)(C)C2(C)C
| 0 |
Cn1cc(C=O)c2nccnc21
| 0 |
N=C(CSSCC(=N)NCC12CC3CC(CC(C3)C1)C2)NCC12CC3CC(CC(C3)C1)C2
| 0 |
CCCCCCCCCCNC(=N)CSSCC(=N)NCCCCCCCCCC
| 0 |
CCCCCCCNC(=N)CSSCC(=N)NCCCCCCC
| 0 |
N=C(CSS(=O)(=O)O)NCC1CC2CCC1C2
| 0 |
N=C(CSS(=O)(=O)O)NC1CCCCC1
| 0 |
N=C(CSS(=O)(=O)O)NCCCC1CCCCC1
| 0 |
N=C(CSS(=O)(=O)O)NCCCCC1CCCCC1
| 0 |
N=C(CSS(=O)(=O)O)NCC1CCCCC1
| 0 |
CN(C)CCCNC(=N)CSP(=O)(O)O
| 0 |
Cn1c2ccccc2[n+]2c(N)scc12
| 0 |
Nc1scc2[nH]c3ccccc3[n+]12
| 0 |
NCC1=NCCN1
| 0 |
N=C(CSS(=O)(=O)O)NCCCCNC(=N)CSS(=O)(=O)O
| 0 |
CC1(C)C2CCC(CNC(=N)CSS(=O)(=O)O)C1C2
| 0 |
CCOC(=N)CNC(=O)c1ccccc1
| 0 |
N=C(CS)NCCc1nc2ccccc2[nH]1
| 0 |
N=C(CS)NC1CCCCC1
| 0 |
N=C(CN1CCCCC1)N1CCCCC1
| 0 |
N=C(CS)NCc1ccccc1
| 0 |
CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NNC5C6CC7CC(C6)CC5C7)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 |
Clc1ccc(-c2cc[s+]s2)cc1.O=S(=O)(O)O
| 0 |
O=[N+]([O-])c1ccc(C(Cl)S(=O)(=O)c2ccccc2)cc1
| 0 |
O=S(=O)(c1ccccc1)C(Br)c1ccccc1
| 0 |
O=S(=O)(Cc1ccccc1)C(I)c1ccccc1
| 0 |
Cc1ccc(CS(=O)C(Cl)(Cl)c2ccc(C)cc2)cc1
| 0 |
N#CC(Sc1ccccc1)c1ccccc1
| 0 |
N#Cc1cccc(C(Br)S(=O)(=O)c2ccccc2)c1
| 0 |
O=S(=O)(c1ccccc1)C(Cl)c1cccc(Cl)c1
| 0 |
O=S(CC=CCS(=O)c1ccccc1)c1ccccc1
| 0 |
C(=CCSc1ccccc1)CSc1ccccc1
| 0 |
O=C1NC2C3CC(c4ccccc43)C12
| 0 |
COc1cc(OC)c(C=Cc2ccc3ccccc3[n+]2[O-])c(OC)c1
| 0 |
CCCCOP(=O)(C=Cc1ccccn1)OCCCC
| 0 |
COc1ccc2c(n1)Sc1c(Cl)nc(N)nc1N2
| 0 |
Nc1ncnc2c1Sc1nc(Cl)ccc1N2
| 0 |
COc1ccc(Nc2cc(N)nc(N)n2)c(S)n1
| 0 |
Nc1cc(Nc2ccc(Cl)nc2S)nc(N)n1
| 0 |
CCCCOC(=O)C1OC12CCCCC2
| 0 |
CCCOC(=O)C1OC12CCCCC2
| 0 |
COC(=O)C1OC12CCCCC2
| 0 |
CCOC(=O)C1OC12CCC(C(C)(C)C)CC2
| 0 |
O=[N+]([O-])c1cccc2[nH][s+]nc12
| 0 |
Nc1ncnc2[nH]c(C3OC(CO)C(O)C3O)nc12
| 0 |
CCOC(=O)NNP(=O)(NNC(=O)OCC)c1ccccc1
| 0 |
O=c1c2[nH]c3cccc(Cl)c3c2cnn1-c1ccc(F)cc1
| 0 |
CCCC[N+](CCCC)=c1cc(-c2ccc(Cl)cc2)ss1.[O-][Cl+3]([O-])([O-])O
| 0 |
O=C(CSc1cc(-c2ccc(Cl)cc2)s[s+]1)c1ccccc1
| 0 |
CSc1cc(-c2ccc(Cl)cc2)s[s+]1
| 1 |
CCOC(=O)c1c(NC(=O)CCl)ssc1=S
| 0 |
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