MonarchInit/C3PO huggingface dataset:
Compound: Threo-3-Hydroxy-2-methylbutyric acid
SMILES: C[C@@H]([C@H](C(OC)=O)C)O
Compound: PC(o-18:1(9Z)/20:1(11Z))
SMILES: O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)[H])CCCCCCCC/C=C\CCCCCCCC
Compound: PC(o-18:2(9Z,12Z)/24:0)
SMILES: O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[H])CCCCCCCC/C=C\C/C=C\CCCCC
Compound: PC(o-20:0/18:3(6Z,9Z,12Z))
SMILES: O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])CCCCCCCCCCCCCCCCCCCC
Compound: PC(o-18:2(9Z,12Z)/18:2(9Z,12Z))
SMILES: O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])CCCCCCCC/C=C\C/C=C\CCCCC
Compound: PC(o-18:2(9Z,12Z)/20:0)
SMILES: O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])CCCCCCCC/C=C\C/C=C\CCCCC
Compound: PC(o-18:2(9Z,12Z)/22:0)
SMILES: O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCCCCCCCCCCCCCCCC)=O)[H])CCCCCCCC/C=C\C/C=C\CCCCC
Compound: 2,3-Methylene suberic acid
SMILES: OC(=O)CCCCC(=C)C(=C)C(O)=O
Compound: SK&F 91581
SMILES: CNC(=S)NCCCc1c[nH]cn1
Compound: Octyl 2-methylbutyrate
SMILES: CCCCCCCCOC(C(C)CC)=O
Compound: 2,2,4-Trimethyl-1,3-pentadienol diisobutyrate
SMILES: O=C(OCC(C(OC(=O)C(C)C)C(C)C)(C)C)C(C)C
Compound: 4-(1-Methylethyl)-1-cyclohexene-4-carboxaldehyde
SMILES: CC(C)C1(CCC=CC1)C=O
Compound: Methyl propionate
SMILES: O(C)C(CC)=O
Compound: 2,4-Dimethylpimelic acid
SMILES: CC(CCC(=O)O)CC(C)C(=O)O
Compound: methyl 3-phenylpropanoate
SMILES: COC(=O)CCC1=CC=CC=C1
Compound: 2,3-Methylenesuccinic acid
SMILES: C=C(C(=C)C(=O)O)C(=O)O
Compound: 3-Indolehydracrylic acid
SMILES: C1=CC=CC2=C1C(=CN2)C(O)CC(O)=O
Compound: Epinephrine sulfate
SMILES: S(OC1=C(O)C=C([C@@H](O)CNC)C=C1)(O)(=O)=O
Compound: PC(o-18:1(11Z)/18:2(9Z,12Z))
SMILES: O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])CCCCCCCCCC/C=C\CCCCCC
Compound: SN-38
SMILES: CCC1=C2C=C(O)C=CC2=NC2=C1CN1C2=CC2=C(COC(=O)[C@]2(O)CC)C1=O
Compound: PC(o-18:1(11Z)/16:0)
SMILES: O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCCCCCCCCCC)=O)[H])CCCCCCCCCC/C=C\CCCCCC
Compound: PC(o-18:1(9Z)/18:2(9Z,12Z))
SMILES: O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])CCCCCCCC/C=C\CCCCCCCC
Compound: PC(o-18:1(9Z)/18:0)
SMILES: O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCCCCCCCCCCCC)=O)[H])CCCCCCCC/C=C\CCCCCCCC
Compound: PC(o-18:1(9Z)/18:1(11Z))
SMILES: O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])CCCCCCCC/C=C\CCCCCCCC
Compound: Picolinoylglycine
SMILES: N=1C=CC=CC1C(=O)NCC(O)=O
Compound: Tetrahydro-2,5-furan-diacetic acid
SMILES: OC(=O)CC1CCC(CC(O)=O)O1
Compound: 2-Methoxy-4-methylphenol
SMILES: CC=1C=CC(=C(C1)OC)O
Compound: 3,4-Methylene suberic acid
SMILES: OC(=O)CCCC(=C)C(=C)CC(O)=O
Compound: 2-Propene-1-thiol
SMILES: C=CCS
Compound: 3-Methylazelaic acid
SMILES: CC(CCCCCC(=O)O)CC(=O)O
Compound: SN-38 carboxylate
SMILES: C1(C(=C(C=C2C3=C(CN12)C(=C4C(=N3)C=CC(=C4)O)CC)[C@@](C(=O)[O-])(O)CC)CO)=O
Compound: 2-Deoxypentonic acid
SMILES: OCC(O)C(O)CC(O)=O
Compound: 3-hexanone
SMILES: O=C(CCC)CC
Compound: PC(o-16:1(9Z)/18:0)
SMILES: O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCCCCCCCCCCCC)=O)[H])CCCCCCCC/C=C\CCCCCC
Compound: PC(o-16:1(9Z)/20:0)
SMILES: O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])CCCCCCCC/C=C\CCCCCC
Compound: PC(o-16:1(9Z)/22:0)
SMILES: O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCCCCCCCCCCCCCCCC)=O)[H])CCCCCCCC/C=C\CCCCCC
Compound: PC(o-18:0/18:2(9Z,12Z))
SMILES: O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])CCCCCCCCCCCCCCCCCC
Compound: 3-Methylpimelic acid
SMILES: OC(=O)CC(C)CCCC(O)=O
Compound: 2-Hydroxy-2-ethylsuccinic acid
SMILES: O=C(O)C(O)(CC(=O)O)CC
Compound: 3,4-Methyleneadipic acid
SMILES: OC(=O)CC(=C)C(=C)CC(O)=O
Compound: xanthurenic acid 8-O-sulfate
SMILES: OC(=O)C1=CC(=O)C2=CC=CC(OS(O)(=O)=O)=C2N1
Compound: SN38 glucuronide
SMILES: CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)cc12
Compound: 6-Methoxy-pyridine-3-carboxylic acid
SMILES: COC1=CC=C(C=N1)C(=O)O
Compound: N-Acetylaminooctanoic acid
SMILES: CCCCCCC(N=C(C)O)C(O)=O
Compound: 3,4-Methyleneazelaic acid
SMILES: OC(=O)CCCCC(=C)C(=C)CC(O)=O
Compound: PC(o-16:0/20:4(8Z,11Z,14Z,17Z))
SMILES: O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])CCCCCCCCCCCCCCCC
Compound: 2-Phenyl-2-butenal
SMILES: C=1C(=CC=CC1)/C(/C=O)=C\C
Compound: Sialyllacto-N-neotetraose c
SMILES: [C@H]1(O[C@@](C[C@@H]([C@H]1NC(=O)C)O)(OCC2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]([C@H](O)CO)[C@@H]([C@@H](O)C=O)O)O)CO)O)O)O)C(=O)O)[C@@H]([C@@H](CO)O)O
Compound: disialyllacto-N-tetraose
SMILES: O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO[C@]2(O[C@]([C@H](NC(=O)C)[C@@H](O)C2)([C@H](O)[C@H](O)CO)[H])C(O)=O)O[C@@H]3[C@@H](O)[C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H](O)[C@@H](O)C(O[C@@H]4CO)O)[C@@H]5O[C@@H]([C@H](O)[C@H](O[C@]6(O[C@]([C@H](NC(=O)C)[C@@H](O)C6)([C@H](O)[C@H](O)CO)[H])C(O)=O)[C@H]5O)CO
Compound: PC(P-18:1(11Z)/24:0)
SMILES: C([C@](CO/C=C\CCCCCCCC/C=C\CCCCCC)([H])OC(CCCCCCCCCCCCCCCCCCCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:1(11Z)/24:1(15Z))
SMILES: C([C@@](CO/C=C\CCCCCCCC/C=C\CCCCCC)(OC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: SN38 glucuronide carboxylate form
SMILES: CCc1c2Cn3c(cc(c(CO)c3=O)[C@@](O)(CC)C([O-])=O)-c2nc2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)cc12
Compound: 2,3-Methyleneglutaric acid
SMILES: OC(=O)CC(=C)C(=C)C(O)=O
Compound: 2-(2-Phenylacetoxy)propionylglycine
SMILES: CCC(=O)NC(OC(=O)CC1=CC=CC=C1)C(O)=O
Compound: Heptacarboxylporphyrin I
SMILES: C1(=C(C2=NC1=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(N5)=C2)CCC(=O)O)CC(O)=O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)C)CCC(O)=O
Compound: 3,4-Methylenepimelic acid
SMILES: OC(=O)CCC(=C)C(=C)CC(O)=O
Compound: PC(P-18:1(11Z)/22:2(13Z,16Z))
SMILES: C(C(CO/C=C\CCCCCCCC/C=C\CCCCCC)OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-Ethyl-3,5-diisopropyl-benzene
SMILES: CCC1=CC(=CC(=C1)C(C)C)C(C)C
Compound: 2-Ethylglutaric acid
SMILES: CCC(CCC(O)=O)C(O)=O
Compound: Lactodifucotetraose
SMILES: O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H]([C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O)[C@H](O)CO)C=O)CO)[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C
Compound: 5-methylfuran-2-carboxylic acid
SMILES: CC1=CC=C(O1)C(O)=O
Compound: Sialyllacto-N-tetraose a
SMILES: [C@H]1([C@H](C[C@](OC1[C@@H]([C@@H](CO)O)O)(O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3NC(C)=O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)CO)O)O)C(=O)O)O)NC(C)=O
Compound: p-Mentha-1,3,5,8-tetraene
SMILES: C=1C=C(C=CC1C)C(C)=C
Compound: 1,4,5-Trimethyl-naphtalene
SMILES: CC1=C2C=CC=C(C2=C(C=C1)C)C
Compound: Lacto-N-difucohexaose
SMILES: O([C@@H]([C@H](O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)C)CO)[C@@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)C=O)[C@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)CO)[C@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO
Compound: PC(P-18:1(11Z)/20:3(8Z,11Z,14Z))
SMILES: C([C@@](CO/C=C\CCCCCCCC/C=C\CCCCCC)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:1(11Z)/20:4(5Z,8Z,11Z,14Z))
SMILES: C([C@](CO/C=C\CCCCCCCC/C=C\CCCCCC)([H])OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(dm18:1(11Z)/20:4(8Z,11Z,14Z,17Z))
SMILES: C([C@@](CO/C=C\CCCCCCCC/C=C\CCCCCC)(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: C([C@@](CO/C=C\CCCCCCCC/C=C\CCCCCC)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:1(11Z)/20:2(11Z,14Z))
SMILES: C([C@@](CO/C=C\CCCCCCCC/C=C\CCCCCC)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:1(11Z)/20:3(5Z,8Z,11Z))
SMILES: C(C(CO/C=C\CCCCCCCC/C=C\CCCCCC)OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: glycoursodeoxycholic acid
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCC(O)=O)=O)C)[H])C)[H])C
Compound: L-Cysteinylglycine disulfide
SMILES: C([C@@H](N)CSSCC(C(NCC(=O)O)=O)N)(=O)O
Compound: PC(P-18:1(11Z)/18:4(6Z,9Z,12Z,15Z))
SMILES: C([C@@](CO/C=C\CCCCCCCC/C=C\CCCCCC)(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: Lacto-N-fucopentaose-2
SMILES: O1[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[C@@H]2O)CO)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)[C@H]1CO
Compound: 2,4-Dimethyladipic acid
SMILES: CC(CC(C)C(=O)O)CC(=O)O
Compound: (+)-4-Carene
SMILES: C1=CC2C(CC1C)C2(C)C
Compound: 3,4-Methylenesebacic acid
SMILES: OC(=O)CCCCCC(=C)C(=C)CC(O)=O
Compound: PC(P-18:1(11Z)/18:1(9Z))
SMILES: C([C@](CO/C=C\CCCCCCCC/C=C\CCCCCC)([H])OC(CCCCCCC/C=C\CCCCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:1(11Z)/18:2(9Z,12Z))
SMILES: C([C@](CO/C=C\CCCCCCCC/C=C\CCCCCC)([H])OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:1(11Z)/18:0)
SMILES: C([C@](CO/C=C\CCCCCCCC/C=C\CCCCCC)([H])OC(CCCCCCCCCCCCCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:1(11Z)/18:1(11Z))
SMILES: C([C@](CO/C=C\CCCCCCCC/C=C\CCCCCC)([H])OC(CCCCCCCCC/C=C\CCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: safrole
SMILES: C=CCc1ccc2OCOc2c1
Compound: PC(P-18:1(11Z)/16:0)
SMILES: C(C(CO/C=C\CCCCCCCC/C=C\CCCCCC)OC(CCCCCCCCCCCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:1(11Z)/16:1(9Z))
SMILES: C([C@](CO/C=C\CCCCCCCC/C=C\CCCCCC)([H])OC(CCCCCCC/C=C\CCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: (E)-2-penten-1-ol
SMILES: OC/C=C/CC
Compound: 1-Penten-3-ol
SMILES: C=CC(CC)O
Compound: 1-penten-3-one
SMILES: CCC(=O)C=C
Compound: PC(P-18:1(11Z)/18:3(9Z,12Z,15Z))
SMILES: C(C(CO/C=C\CCCCCCCC/C=C\CCCCCC)OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:1(11Z)/18:3(6Z,9Z,12Z))
SMILES: C(C(CO/C=C\CCCCCCCC/C=C\CCCCCC)OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: TG(18:0/18:2(9Z,12Z)/18:2(9Z,12Z))[iso3]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: 2-Methyl-2-pentenal
SMILES: CC/C=C(/C)\C=O
Compound: Safynol
SMILES: C\C=C\C#CC#CC#C\C=C\[C@H](O)CO
Compound: TG(18:0/18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso6]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: Normetanephrine
SMILES: C=1(C=C(C(=CC1)O)OC)C(O)CN
Compound: TG(20:0/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso6]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: PC(P-18:0/20:3(8Z,11Z,14Z))
SMILES: C([C@@](CO/C=C\CCCCCCCCCCCCCCCC)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:0/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: C([C@](CO/C=C\CCCCCCCCCCCCCCCC)([H])OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:0/20:4(8Z,11Z,14Z,17Z))
SMILES: C(C(CO/C=C\CCCCCCCCCCCCCCCC)OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:0/20:3(5Z,8Z,11Z))
SMILES: C([C@@](CO/C=C\CCCCCCCCCCCCCCCC)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:1(11Z)/14:0)
SMILES: C([C@@](CO/C=C\CCCCCCCC/C=C\CCCCCC)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: TG(16:1(9Z)/18:0/18:0)[iso3]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC
Compound: TG(16:1(9Z)/18:0/18:1(9Z))[iso6]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC
Compound: Saikosaponin A
SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@@H]36)[C@@H](O)C[C@@]45C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
Compound: TG(16:1(9Z)/18:0/20:1(11Z))[iso6]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC
Compound: TG(16:1(9Z)/18:0/18:2(9Z,12Z))[iso6]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: TG(16:1(9Z)/18:0/20:4(5Z,8Z,11Z,14Z))[iso6]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: butyrylglycine
SMILES: C(CNC(=O)CCC)(=O)O
Compound: PC(P-18:0/24:1(15Z))
SMILES: C([C@](CO/C=C\CCCCCCCCCCCCCCCC)([H])OC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:0/14:0)
SMILES: C([C@@](CO/C=C\CCCCCCCCCCCCCCCC)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:0/14:1(9Z))
SMILES: C([C@@](CO/C=C\CCCCCCCCCCCCCCCC)(OC(CCCCCCC/C=C\CCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:0/18:4(6Z,9Z,12Z,15Z))
SMILES: C([C@@](CO/C=C\CCCCCCCCCCCCCCCC)(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:0/18:3(6Z,9Z,12Z))
SMILES: C([C@@](CO/C=C\CCCCCCCCCCCCCCCC)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:0/18:3(9Z,12Z,15Z))
SMILES: C(C(CO/C=C\CCCCCCCCCCCCCCCC)OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: Saikosaponin BK1
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4C=CC4=C6CC(C)(C)CC[C@]6(CO)[C@H](O)C[C@@]54C)C3(C)C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: 1-octadecanoyl-2,3-dioleoyl-sn-glycerol
SMILES: O([C@H](COC(CCCCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC
Compound: TG(18:0/18:1(9Z)/18:2(9Z,12Z))[iso6]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: PC(P-18:0/16:1(9Z))
SMILES: C([C@@](CO/C=C\CCCCCCCCCCCCCCCC)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:0/18:1(11Z))
SMILES: C([C@@](CO/C=C\CCCCCCCCCCCCCCCC)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-16:0/20:2(11Z,14Z))
SMILES: C([C@@](CO/C=C\CCCCCCCCCCCCCC)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-16:0/20:1(11Z))
SMILES: C([C@](CO/C=C\CCCCCCCCCCCCCC)([H])OC(CCCCCCCCC/C=C\CCCCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-16:0/20:3(8Z,11Z,14Z))
SMILES: C(C(CO/C=C\CCCCCCCCCCCCCC)OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-16:0/20:3(5Z,8Z,11Z))
SMILES: C(C(CO/C=C\CCCCCCCCCCCCCC)OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-16:0/18:3(9Z,12Z,15Z))
SMILES: C([C@](CO/C=C\CCCCCCCCCCCCCC)([H])OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-16:0/18:3(6Z,9Z,12Z))
SMILES: C([C@](CO/C=C\CCCCCCCCCCCCCC)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: sainfuran
SMILES: COc1ccc(-c2cc3cc(O)c(OC)cc3o2)c(O)c1
Compound: PC(P-16:0/18:4(6Z,9Z,12Z,15Z))
SMILES: C([C@@](CO/C=C\CCCCCCCCCCCCCC)(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: LPS with O-antigen
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C(O[C@@H]([C@H]2O)CO)O[C@H]3[C@H](O[C@@H]([C@@H]([C@@H]3O)O)CO)O[C@@H]4[C@H](C(O[C@@H]([C@H]4O)CO[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O[C@@H]6[C@@H](C(O[C@@H]([C@H]6O)[C@H](COC7[C@H]([C@H]([C@@H]([C@H](O7)[C@H](CO)O)OP(=O)(O)O)O)O)O)O[C@@H]8[C@@H](C(O[C@@H]([C@H]8OP(=O)(OP(=O)(O)OCCN)O)[C@H](CO)O)O[C@H]9[C@@H](C[C@@](O[C@@H]9[C@H](CO)O)(C(O)=O)OC[C@@H]%10[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O%10)OC[C@@H]%11[C@H]([C@@H]([C@H]([C@H](O%11)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O[C@@]%12(C[C@H]([C@@H]([C@H](O%12)[C@H](CO)O)O)O[C@@]%13(C[C@H]([C@@H]([C@H](O%13)[C@H](CO)O)O)OP(=O)(OCCN)O)C(O)=O)C(O)=O)O)O)O)O[C@H]%14[C@@H]([C@H]([C@@H]([C@H](O%14)CO)O)O)NC(C)=O)NC(C)=O)O[C@H]%15[C@@H]([C@H]([C@H]([C@@H](CO)O%15)O)O[C@@H]%16[C@@H]([C@H]([C@H]([C@H](O%16)CO[C@@H]%17[C@@H]([C@H]([C@H]([C@H](O%17)CO)O)O)O)O)O)O)NC(C)=O)O)O[C@H]%18[C@@H]([C@H]([C@@H]([C@H](O%18)CO)O)O)NC(C)=O
Compound: 8-Dehydrocholesterol
SMILES: C1[C@@H](CC=2[C@](C1)(C3=C(CC2)[C@]4([C@](CC3)([C@](CC4)([C@H](C)CCCC(C)C)[H])C)[H])C)O
Compound: LPS core
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(C)=O)O[C@@H]4[C@H](C(O[C@@H]([C@H]4O)CO[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O[C@@H]6[C@@H](C(O[C@@H]([C@H]6O)[C@H](COC7[C@H]([C@H]([C@@H]([C@H](O7)[C@H](CO)O)OP(=O)(O)O)O)O)O)O[C@@H]8[C@@H](C(O[C@@H]([C@H]8OP(=O)(OP(=O)(O)OCCN)O)[C@H](CO)O)O[C@H]9[C@@H](C[C@@](O[C@@H]9[C@H](CO)O)(C(O)=O)OC[C@@H]%10[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O%10)OC[C@@H]%11[C@H]([C@@H]([C@H]([C@H](O%11)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O[C@@]%12(C[C@H]([C@@H]([C@H](O%12)[C@H](CO)O)O)O[C@@]%13(C[C@H]([C@@H]([C@H](O%13)[C@H](CO)O)O)OP(=O)(OCCN)O)C(O)=O)C(O)=O)O)O)O
Compound: 6-Methyl-3,5-heptadien-2-one
SMILES: CC(C)=C/C=C\C(C)=O
Compound: 3-Methylheptane
SMILES: CCCCC(C)CC
Compound: 2-Methylpentanal
SMILES: CCCC(C)C=O
Compound: PC(P-16:0/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: C([C@@](CO/C=C\CCCCCCCCCCCCCC)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-16:0/22:4(7Z,10Z,13Z,16Z))
SMILES: C(C(CO/C=C\CCCCCCCCCCCCCC)OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-16:0/20:4(8Z,11Z,14Z,17Z))
SMILES: C([C@@](CO/C=C\CCCCCCCCCCCCCC)(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 2,3-Dinor-TXB2
SMILES: O[C@@H](CCCCC)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CC(O)=O
Compound: 2-Methyl-3-phenyl-2-propenal
SMILES: C\C(=C\C1=CC=CC=C1)\C=O
Compound: 4-Methyl-3-penten-2-one, 9CI
SMILES: CC(C)=CC(C)=O
Compound: PC(O-24:0/18:3(9Z,12Z,15Z))
SMILES: O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])CCCCCCCCCCCCCCCCCCCCCCCC
Compound: PC(O-22:2(13Z,16Z)/22:3(10Z,13Z,16Z))
SMILES: O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])CCCCCCCCCCCC/C=C\C/C=C\CCCCC
Compound: PC(o-22:2(13Z,16Z)/22:2(13Z,16Z))
SMILES: O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])CCCCCCCCCCCC/C=C\C/C=C\CCCCC
Compound: PC(o-22:1(13Z)/22:2(13Z,16Z))
SMILES: O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])CCCCCCCCCCCC/C=C\CCCCCCCC
Compound: PC(o-22:1(13Z)/22:3(10Z,13Z,16Z))
SMILES: O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])CCCCCCCCCCCC/C=C\CCCCCCCC
Compound: PC(P-16:0/18:1(11Z))
SMILES: C([C@](CO/C=C\CCCCCCCCCCCCCC)([H])OC(CCCCCCCCC/C=C\CCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: (+)-Adlumine
SMILES: COc1cc2CCN(C)C([C@H]3OC(=O)c4c3ccc3OCOc43)c2cc1OC
Compound: (-)-epicatechin
SMILES: [H][C@@]1(Oc2cc(O)cc(O)c2C[C@H]1O)c1ccc(O)c(O)c1
Compound: Argininic acid
SMILES: C(=N)(NCCC[C@@H](C(=O)O)O)N
Compound: cystathionine ketimine
SMILES: OC(=O)[C@H]1CCSCC(=N1)C(O)=O
Compound: SM(d18:0/22:3(10Z,13Z,16Z))
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)O
Compound: N-[(13Z,16Z)-3-hydroxydocosa-13,16-enoyl]sphingosine-1-phosphocholine
SMILES: C(=C\C/C=C\CCCCC)\CCCCCCCCCC(CC(=O)N[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])[C@@H](\C=C\CCCCCCCCCCCCC)O)O
Compound: 4-Hydroxyisovaleric acid
SMILES: OCC(CC(O)=O)C
Compound: N-[(15Z)-3-hydroxytetracos-15-enoyl]sphingosine-1-phosphocholine
SMILES: C(C/C=C\CCCCCCCC)CCCCCCCCCC(CC(=O)N[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])[C@@H](\C=C\CCCCCCCCCCCCC)O)O
Compound: N-[(9Z)-3-hydroxyhexadec-9-enoyl]sphingosine-1-phosphocholine
SMILES: C(\CCCCCC(CC(=O)N[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])[C@@H](\C=C\CCCCCCCCCCCCC)O)O)=C\CCCCCC
Compound: SM(d18:0/16:1(9Z))
SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(CCCCCCC/C=C\CCCCCC)=O)O
Compound: SM(d18:0/20:2(11Z,14Z))
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)O
Compound: N-[(13Z)-3-hydroxydocos-13-enoyl]sphingosine-1-phosphocholine
SMILES: C(CCCCCC(CC(=O)N[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])[C@@H](\C=C\CCCCCCCCCCCCC)O)O)CCC/C=C\CCCCCCCC
Compound: N-[(9Z)-3-hydroxytetradec-9-enoyl]sphingosine-1-phosphocholine
SMILES: C(\CCCCCC(CC(=O)N[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])[C@@H](\C=C\CCCCCCCCCCCCC)O)O)=C\CCCC
Compound: 1-Methyl-3-(2-methyl-2-propenyl)-cyclopentane
SMILES: C=C(C)CC1CCC(C)C1
Compound: 1-Methyl-3-(2-methyl-1-propenyl)cyclopentane
SMILES: CC(C)=CC1CCC(C)C1
Compound: isolimonene
SMILES: CC1CCC(C=C1)C(C)=C
Compound: 3-Methylene-1,5,5-trimethylcyclohexene
SMILES: C=C1C=C(C)CC(C)(C)C1
Compound: 2,7,7-Trimethyl-bicyclo[2.2.1]hept-2-ene
SMILES: CC1=CC2CCC1C2(C)C
Compound: PS(18:0/18:3(9Z,12Z,15Z))
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])(=O)O)(C(O)=O)N
Compound: Santolina triene
SMILES: C(C=C(C)C)(C(C)=C)C=C
Compound: 2-Menthene
SMILES: CC(C)[C@@]1(C=C[C@](C)(CC1)[H])[H]
Compound: (S)-3,7-Dimethyl-1,6-octadiene
SMILES: C=C[C@@](C)(CCC=C(C)C)[H]
Compound: PS(18:1(9Z)/14:0)
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: Norepinephrine sulfate
SMILES: S(OC1=C(O)C=C([C@@H](O)CN)C=C1)(O)(=O)=O
Compound: PS(18:1(9Z)/18:3(9Z,12Z,15Z))
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])(=O)O)(C(O)=O)N
Compound: PS(18:1(9Z)/20:3(8Z,11Z,14Z))
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: PS(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])(=O)O)(C(O)=O)N
Compound: PS(18:2(9Z,12Z)/16:0)
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: Isopropyl tetradecanoate
SMILES: CCCCCCCCCCCCCC(=O)OC(C)C
Compound: PS(16:1(9Z)/16:0)
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: PS(16:0/20:4(5Z,8Z,11Z,14Z))
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: salicin 6-phosphate
SMILES: OCc1ccccc1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O
Compound: PS(16:0/20:3(8Z,11Z,14Z))
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: 8-Hydroxyguanosine
SMILES: N1([C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(NC=3C(NC(=NC13)N)=O)=O
Compound: PS(16:1(9Z)/18:1(9Z))
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: PS(16:1(9Z)/18:0)
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: PS(18:0/14:1(9Z))
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: PS(18:0/16:0)
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: PS(18:0/16:1(9Z))
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: PS(16:1(9Z)/20:3(8Z,11Z,14Z))
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: monoisobutyl phthalate
SMILES: C1(=CC=CC=C1C(=O)OCC(C)C)C(=O)O
Compound: cyclo(L-His-L-Pro)
SMILES: O=C1N2CCC[C@]2(C(=O)N[C@H]1CC=3NC=NC3)[H]
Compound: PS(18:0/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])(=O)O)(C(O)=O)N
Compound: PS(18:0/20:4(8Z,11Z,14Z,17Z))
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])(=O)O)(C(O)=O)N
Compound: TG(18:1(9Z)/18:1(9Z)/20:4(5Z,8Z,11Z,14Z))[iso3]
SMILES: O([C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC
Compound: DG(22:0/18:4(6Z,9Z,12Z,15Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: DG(22:0/16:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])O
Compound: DG(22:0/16:0/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O
Compound: Methylephedrine
SMILES: CC(C(C1=CC=CC=C1)O)N(C)C
Compound: TG(16:1(9Z)/18:1(9Z)/20:0)[iso6]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC
Compound: TG(16:1(9Z)/18:1(9Z)/18:1(9Z))[iso3]
SMILES: O([C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC
Compound: TG(16:1(9Z)/18:1(9Z)/20:1(11Z))[iso6]
SMILES: O(C(=O)CCCCCCCCC/C=C\CCCCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC
Compound: TG(16:1(9Z)/16:1(9Z)/20:1(11Z))[iso3]
SMILES: O(C(=O)CCCCCCCCC/C=C\CCCCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC
Compound: TG(16:1(9Z)/16:1(9Z)/18:1(9Z))[iso3]
SMILES: O([C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)C(=O)CCCCCCC/C=C\CCCCCC
Compound: TG(16:1(9Z)/16:1(9Z)/18:2(9Z,12Z))[iso3]
SMILES: O([C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCCCCCC/C=C\CCCCCC
Compound: TG(16:1(9Z)/16:1(9Z)/18:0)[iso3]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC
Compound: TG(16:1(9Z)/16:1(9Z)/20:0)[iso3]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC
Compound: N-Ribosylhistidine
SMILES: [C@H]1([C@@H]([C@H](O[C@H]1N2C=NC(=C2)C[C@@H](C(O)=O)N)CO)O)O
Compound: 4-Decenal
SMILES: CCCCC/C=C\CCC=O
Compound: DG(20:5(5Z,8Z,11Z,14Z,17Z)/20:2(11Z,14Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])C(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: DG(20:5(5Z,8Z,11Z,14Z,17Z)/20:1(11Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)[H])C(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: (E)-Hept-2-ene
SMILES: C/C(=C(/CCCC)\[H])/[H]
Compound: 3-Methyl-3-phenylazetidine
SMILES: CC1(CNC1)C2=CC=CC=C2
Compound: 1,1,2-Trimethyl-3,5-bis(1-methylethenyl)cyclohexane
SMILES: C=C(C)C1CC(C(=C)C)C(C)C(C)(C)C1
Compound: 10-Methyltridecanoic acid
SMILES: CCCC(C)CCCCCCCCC(=O)O
Compound: (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene
SMILES: C=C\C(\C)=C(\C(=C(\C(=C)C)/[H])\[H])/[H]
Compound: 2,6-Dimethyl-2,4,6-octatriene
SMILES: C(=C(C=CC=C(C)C)C)C
Compound: 3-fucosyllactose
SMILES: O([C@@H]1O[C@@H]([C@H](O)[C@@H]([C@H]1O)O)CO)[C@H]2[C@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@@H](O)C(O[C@@H]2CO)O
Compound: TG(16:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z))[iso3]
SMILES: O([C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: TG(16:1(9Z)/18:2(9Z,12Z)/20:1(11Z))[iso6]
SMILES: O(C(=O)CCCCCCCCC/C=C\CCCCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCC
Compound: DG(22:0/14:0/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O
Compound: TG(16:1(9Z)/18:2(9Z,12Z)/20:0)[iso6]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCC
Compound: TG(16:1(9Z)/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso6]
SMILES: O(C(=O)CCCCCCCCC/C=C\CCCCCCCC)[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: DG(22:0/14:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCC)=O)[H])O
Compound: TG(16:1(9Z)/18:1(9Z)/20:4(5Z,8Z,11Z,14Z))[iso6]
SMILES: O([C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC
Compound: TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6]
SMILES: O([C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC
Compound: 4-Ethylbenzoic acid
SMILES: OC(=O)C=1C=CC(CC)=CC1
Compound: rose oxide
SMILES: C1COC(CC1C)C=C(C)C
Compound: salicyluric acid
SMILES: OC(=O)CNC(=O)c1ccccc1O
Compound: (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoic acid
SMILES: C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCC
Compound: N-benzoyl-L-arginine
SMILES: C(=N)(NCCC[C@@H](C(=O)O)NC(C=1C=CC=CC1)=O)N
Compound: (2R)-2-[(1R)-1-hydroxy-12-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}dodecyl]hexacosanoic acid
SMILES: C(CCCCCC1C(C1)CCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCC2C(C2)CCCCCCCCCCCCCCCCCCCC
Compound: (2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoic acid
SMILES: C(CCCCCC1C(C1)CCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCC2C(C2)CCCCCCCCCCCCCCCCCCCC
Compound: (2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoic acid
SMILES: C(CCCCCC1C(C1)CCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC
Compound: Salidroside
SMILES: OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: N-benzoyl-L-tyrosine
SMILES: C=1(C[C@@H](C(O)=O)NC(=O)C=2C=CC=CC2)C=CC(O)=CC1
Compound: 2-dehydro-3,6-dideoxy-6-sulfo-D-gluconic acid
SMILES: C(C(C[C@@H]([C@@H](CS(O)(=O)=O)O)O)=O)(O)=O
Compound: alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(CC)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O[C@]%13(O[C@]([C@@H]([C@H](C%13)O)NC(CC)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]%14[C@@H]([C@H]([C@@H](O[C@@H]%14CO)O[C@H]%15[C@@H]([C@H]([C@@H](O[C@@H]%15CO)O)NC(C)=O)O)NC(C)=O)O
Compound: (2S,4R)-rose oxide
SMILES: C1CO[C@@](C[C@@H]1C)(C=C(C)C)[H]
Compound: carboxyphosphoric acid
SMILES: O(C(O)=O)P(O)(=O)O
Compound: 2,4,8-Trihydroxy-1-tetralone
SMILES: OC1CC(O)c2cccc(O)c2C1=O
Compound: Salmefamol
SMILES: COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(CO)c2)cc1
Compound: (2R,4R)-rose oxide
SMILES: C1CO[C@H](C[C@@H]1C)C=C(C)C
Compound: methyl glutamate
SMILES: C(N)(C(=O)OC)CCC(=O)O
Compound: (2R,4S)-rose oxide
SMILES: C1CO[C@H](C[C@H]1C)C=C(C)C
Compound: (2S,4S)-rose oxide
SMILES: C1CO[C@@](C[C@H]1C)(C=C(C)C)[H]
Compound: D-3-sulfolactaldehyde
SMILES: OS(C[C@@H](C(=O)[H])O)(=O)=O
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O)O[C@H]%13[C@H]([C@@H]([C@@H]([C@@H](O%13)C)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]%14[C@@H]([C@H]([C@@H](O[C@@H]%14CO)O[C@H]%15[C@@H]([C@H]([C@@H](O[C@@H]%15CO)O)NC(C)=O)O)NC(C)=O)O
Compound: gallocyanin
SMILES: [Cl-].C1=2C=CC(=CC1=[O+]C3=C(N2)C(=CC(=C3O)O)C(=O)O)N(C)C
Compound: gallocyanin(1+)
SMILES: C1=2C=CC(=CC1=[O+]C3=C(N2)C(=CC(=C3O)O)C(=O)O)N(C)C
Compound: Methyl violet 2B
SMILES: C1(=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C=CC(=N)C=C1.Cl
Compound: L-3-sulfolactaldehyde(1-)
SMILES: [O-]S(C[C@H](C(=O)[H])O)(=O)=O
Compound: Methyl violet 2B free base
SMILES: C1(=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C=CC(=N)C=C1
Compound: Methyl violet 2B(1+)
SMILES: C1(=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C=CC(=[NH2+])C=C1
Compound: Guinee green B
SMILES: [Na+].C/1(=C(/C2=CC=C(C=C2)N(CC)CC3=CC(=CC=C3)S([O-])(=O)=O)\C4=CC=CC=C4)\C=C/C(=[N+](\CC5=CC(=CC=C5)S([O-])(=O)=O)/CC)/C=C1
Compound: Guinee green B(1+)
SMILES: C/1(=C(/C2=CC=C(C=C2)N(CC)CC3=CC(=CC=C3)S(O)(=O)=O)\C4=CC=CC=C4)\C=C/C(=[N+](\CC5=CC(=CC=C5)S(O)(=O)=O)/CC)/C=C1
Compound: Guinee green B(1-)
SMILES: C/1(=C(/C2=CC=C(C=C2)N(CC)CC3=CC(=CC=C3)S([O-])(=O)=O)\C4=CC=CC=C4)\C=C/C(=[N+](\CC5=CC(=CC=C5)S([O-])(=O)=O)/CC)/C=C1
Compound: hematein
SMILES: C=12C(=C(C(O)=CC1)O)OCC3(C2=C4C(C3)=CC(=O)C(=C4)O)O
Compound: indigo carmine (acid form)
SMILES: C=1(C=CC2=C(C1)C(\C(=C\3/NC=4C=CC(=CC4C3=O)S(O)(=O)=O)\N2)=O)S(O)(=O)=O
Compound: tricosanoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (2E)-tricosenoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/CCCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: Salmeterol xinafoate
SMILES: C12=C(C(=C(C(O)=O)C=C1)O)C=CC=C2.C1(=CC(=C(O)C=C1)CO)C(CNCCCCCCOCCCCC2=CC=CC=C2)O
Compound: 5-CM-H2DCFDA
SMILES: C1(=CC=C(C=C1C(OC(=O)C)=O)CCl)C2C=3C=C(C(=CC3OC=4C=C(C(=CC24)Cl)OC(=O)C)OC(=O)C)Cl
Compound: 6-CM-H2DCFDA
SMILES: C1(=CC(=CC=C1C(OC(=O)C)=O)CCl)C2C=3C=C(C(=CC3OC=4C=C(C(=CC24)Cl)OC(=O)C)OC(=O)C)Cl
Compound: dibromoacetic acid
SMILES: C(Br)(Br)C(=O)O
Compound: N-(2-hydroxy-1-methylethyl)-9-octadecenamide
SMILES: C(CCCCCCCC=CCCCCCCCC)(NC(CO)C)=O
Compound: N-(p-nitrophenyl)-beta-alaninamide
SMILES: NCCC(NC=1C=CC(=CC1)[N+]([O-])=O)=O
Compound: scytonemin
SMILES: C1(C2=C3C(=NC4=C3C=CC=C4)\C(\C2=O)=C/C5=CC=C(C=C5)O)=C6C(=NC7=C6C=CC=C7)\C(\C1=O)=C/C8=CC=C(C=C8)O
Compound: 4-nitrophenyl 6-O-phosphono-beta-D-galactoside
SMILES: [C@@H]1([C@@H]([C@@H](O)[C@H]([C@H](O1)COP(=O)(O)O)O)O)OC=2C=CC([N+]([O-])=O)=CC2
Compound: 6-bromo-2-naphthyl alpha-D-galactoside
SMILES: [C@H]1([C@@H]([C@@H](O)[C@H]([C@H](O1)CO)O)O)OC=2C=CC=3C=C(C=CC3C2)Br
Compound: Salonitenolide
SMILES: C\C1=C/CC\C(CO)=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)C1
Compound: 4-methylumbelliferyl alpha-L-arabinoside
SMILES: [C@@H]1([C@@H]([C@H]([C@@H](O)CO1)O)O)OC=2C=C3OC(=O)C=C(C3=CC2)C
Compound: deferrichrome
SMILES: [C@@H]1(C(=O)N[C@H](C(=O)N[C@H](C(NCC(NCC(NCC(N1)=O)=O)=O)=O)CCCN(O)C(=O)C)CCCN(O)C(=O)C)CCCN(O)C(=O)C
Compound: 4-nitrophenyl alpha-L-arabinoside
SMILES: [C@@H]1([C@@H]([C@H]([C@@H](O)CO1)O)O)OC=2C=CC(=CC2)[N+]([O-])=O
Compound: S-adenosyl-L-cysteine
SMILES: S(C[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@@H]1O)C[C@H](N)C(=O)O
Compound: 2,4,6-trimethylphenylalanine
SMILES: O=C(O)C(N)CC1=C(C=C(C=C1C)C)C
Compound: 4-nitrophenyl alpha-D-xyloside
SMILES: [C@H]1([C@@H]([C@H]([C@H](O)CO1)O)O)OC=2C=CC(=CC2)[N+]([O-])=O
Compound: 6-bromo-2-naphthyl beta-D-galactoside
SMILES: [C@@H]1([C@@H]([C@@H](O)[C@H]([C@H](O1)CO)O)O)OC=2C=CC=3C=C(C=CC3C2)Br
Compound: phenylalanine betaine
SMILES: C(C(CC1=CC=CC=C1)[N+](C)(C)C)([O-])=O
Compound: salsalate
SMILES: OC(=O)c1ccccc1OC(=O)c1ccccc1O
Compound: 2-naphthyl beta-D-galactoside
SMILES: [C@@H]1([C@@H]([C@@H](O)[C@H]([C@H](O1)CO)O)O)OC=2C=CC=3C=CC=CC3C2
Compound: tyrosine betaine
SMILES: C(C(CC1=CC=C(C=C1)O)[N+](C)(C)C)([O-])=O
Compound: O,2,3-trimethyltyrosine
SMILES: O(C1=C(C(=C(CC(N)C(O)=O)C=C1)C)C)C
Compound: N-amidinoaspartic acid
SMILES: O=C(CC(C(O)=O)NC(=N)N)O
Compound: 2-nitrophenyl beta-D-galactoside
SMILES: [C@@H]1([C@@H]([C@@H](O)[C@H]([C@H](O1)CO)O)O)OC=2C=CC=CC2[N+]([O-])=O
Compound: 2-naphthol AS BI-beta-D-glucuronide
SMILES: [C@@H]1([C@@H]([C@@H](O)[C@@H]([C@H](O1)C(O)=O)O)O)OC=2C(=CC=3C=C(C=CC3C2)Br)C(=O)NC=4C(=CC=CC4)OC
Compound: 4-nitrophenyl beta-D-glucuronide
SMILES: [C@H]1(C(O)=O)O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)OC=2C=CC(=CC2)[N+]([O-])=O
Compound: 6-bromo-2-naphthyl beta-D-mannoside
SMILES: [C@@H]1([C@H]([C@@H](O)[C@@H]([C@H](O1)CO)O)O)OC=2C=CC=3C=C(C=CC3C2)Br
Compound: 4-nitrophenyl beta-D-xyloside
SMILES: [C@@H]1([C@@H]([C@H]([C@H](O)CO1)O)O)OC=2C=CC(=CC2)[N+]([O-])=O
Compound: 5-bromo-4-chloro-3-indolyl acetate
SMILES: N1C=C(C2=C1C=CC(=C2Cl)Br)OC(=O)C
Compound: 2-naphthyl butyrate
SMILES: C12=CC=CC=C2C=CC(=C1)OC(=O)CCC
Compound: 2,3-epoxymenatetrenone
SMILES: C1(=O)C2(C)C(C(=O)C3=CC=CC=C13)(C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O2
Compound: alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(2-)
SMILES: [C@@]1(O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O[C@@H]5O[C@@H]([C@@H]([C@@H]([C@H]5O)O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O)CO)NC(C)=O)(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O
Compound: 2-methylhexanoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCC)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 2-methylhexenoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(=CCCC)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: N-carbamoylaspartate(2-)
SMILES: [O-]C(=O)C(NC(N)=O)CC([O-])=O
Compound: geranyl phosphate
SMILES: CC(=CCC/C(=C/COP(O)(=O)O)/C)C
Compound: arsphenamine
SMILES: [Cl-].[Cl-].[NH3+]c1cc(ccc1O)[As]=[As]c1ccc(O)c([NH3+])c1
Compound: beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O[C@H]%13[C@@H]([C@H]([C@@H]([C@H](O%13)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]%14[C@@H]([C@H]([C@@H](O[C@@H]%14CO)O[C@H]%15[C@@H]([C@H]([C@@H](O[C@@H]%15CO)O)NC(C)=O)O)NC(C)=O)O
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O[C@H]%11[C@@H]([C@H]([C@H]([C@H](O%11)CO)O)O[C@H]%12[C@@H]([C@H]([C@@H]([C@H](O%12)CO)O[C@H]%13[C@@H]([C@H]([C@H]([C@H](O%13)CO)O)O[C@H]%14[C@@H]([C@H]([C@@H]([C@H](O%14)CO)O[C@H]%15[C@@H]([C@H]([C@H]([C@H](O%15)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]%16[C@@H]([C@H]([C@@H](O[C@@H]%16CO)O[C@H]%17[C@@H]([C@H]([C@@H](O[C@@H]%17CO)O)NC(C)=O)O)NC(C)=O)O
Compound: N-hexanoylphytosphingosine 1-phosphate
SMILES: C(CCCCCCCCCC)CCC[C@H]([C@@H](O)[C@@H](NC(CCCCC)=O)COP(O)(=O)O)O
Compound: alpha-Neup5Gc-(2->8)-alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-D-GlcpNAc
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(CO)=O)([C@@H]([C@@H](CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(CO)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)[H])C(=O)O)O)O[C@H]4[C@@H]([C@H](C(O[C@@H]4CO)O)NC(C)=O)O
Compound: dTDP-2,3-dehydro-2,6-dideoxy-4-keto-alpha-D-glucose
SMILES: C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C(=O)NC2=O)C=C(O)C1=O
Compound: beta-citryl-Glu-Glu
SMILES: N([C@H](C(N[C@H](C(=O)O)CCC(=O)O)=O)CCC(=O)O)C(=O)C(CC(=O)O)(CC(O)=O)O
Compound: alpha-Neup5Ac-(2->8)-alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-D-GlcpNAc
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(CO)=O)([C@@H]([C@@H](CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)[H])C(=O)O)O)O[C@H]4[C@@H]([C@H](C(O[C@@H]4CO)O)NC(C)=O)O
Compound: Salvianolic acid A
SMILES: OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c(O)c1\C=C\c1ccc(O)c(O)c1
Compound: 2-hydro-beta-NADP
SMILES: N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5CC(=CC=C5)C(=O)N)[C@@H]([C@@H]4O)O)(=O)O)(=O)O)[C@H]([C@H]3OP(=O)(O)O)O
Compound: 2-hydro-beta-NAD
SMILES: N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5CC(=CC=C5)C(=O)N)[C@@H]([C@@H]4O)O)(=O)O)(=O)O)[C@H]([C@H]3O)O
Compound: 6-hydro-beta-NADP
SMILES: N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C=C(C=CC5)C(=O)N)[C@@H]([C@@H]4O)O)(=O)O)(=O)O)[C@H]([C@H]3OP(=O)(O)O)O
Compound: 6-hydro-beta-NAD
SMILES: N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C=C(C=CC5)C(=O)N)[C@@H]([C@@H]4O)O)(=O)O)(=O)O)[C@H]([C@H]3O)O
Compound: alpha-Neup5Gc-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-D-GlcpNAc
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(CO)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)[H])C(=O)O)O)O[C@H]4[C@@H]([C@H](C(O[C@@H]4CO)O)NC(C)=O)O
Compound: 2,5-dihydroxybenzoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC(=CC=C4O)O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-D-GlcpNAc
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)[H])C(=O)O)O)O[C@H]4[C@@H]([C@H](C(O[C@@H]4CO)O)NC(C)=O)O
Compound: iodine green
SMILES: C(C=1C=CC([N+](C)(C)C)=CC1)(C2=CC(=C(N(C)C)C=C2)C)=C3C=CC(=[N+](C)C)C=C3.[Cl-].[Cl-]
Compound: Samaderin A
SMILES: CC1=CC(=O)[C@]2(C)[C@H]3[C@@H](O)[C@@H]4OC(=O)[C@H]5[C@]4(C)OC[C@@]35C(=O)C=C12
Compound: N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}but-2-ynamide
SMILES: BrC=1C=C(NC2=NC=NC3=C2C=C(NC(=O)C#CC)C=C3)C=CC1
Compound: iodine green(2+)
SMILES: C(C=1C=CC([N+](C)(C)C)=CC1)(C2=CC(=C(N(C)C)C=C2)C)=C3C=CC(=[N+](C)C)C=C3
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-alpha-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]%11[C@H]([C@H]([C@@H]([C@H](O%11)CO)O)O)O[C@H]%12[C@@H]([C@H]([C@@H]([C@H](O%12)CO)O[C@H]%13[C@@H]([C@H]([C@H]([C@H](O%13)CO)O)O[C@H]%14[C@@H]([C@H]([C@@H]([C@H](O%14)CO)O[C@H]%15[C@@H]([C@H]([C@H]([C@H](O%15)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]%16[C@@H]([C@H]([C@@H](O[C@@H]%16CO)O[C@H]%17[C@@H]([C@H](C(O[C@@H]%17CO)O)NC(C)=O)O)NC(C)=O)O
Compound: kermesic acid
SMILES: C=1C(=C2C(C3=C(C=C(O)C(C(O)=O)=C3C)C(C2=C(O)C1O)=O)=O)O
Compound: diaziquone
SMILES: C1(=C(C(C(=C(C1=O)N2CC2)NC(=O)OCC)=O)N3CC3)NC(=O)OCC
Compound: laccaic acid A
SMILES: C=1(C(=C2C(C3=C(C=C(O)C(C(O)=O)=C3C(=O)O)C(C2=C(O)C1O)=O)=O)O)C=4C(=CC=C(C4)CCNC(=O)C)O
Compound: LY 117018
SMILES: S1C(=C(C2=C1C=C(O)C=C2)C(=O)C3=CC=C(OCCN4CCCC4)C=C3)C5=CC=C(O)C=C5
Compound: laccaic acid B
SMILES: C=1(C(=C2C(C3=C(C=C(O)C(C(O)=O)=C3C(=O)O)C(C2=C(O)C1O)=O)=O)O)C=4C(=CC=C(C4)CCO)O
Compound: Samidin
SMILES: CC(=O)O[C@H]1[C@@H](OC(=O)C=C(C)C)C(C)(C)Oc2ccc3ccc(=O)oc3c12
Compound: raloxifene(1+)
SMILES: S1C(=C(C2=C1C=C(O)C=C2)C(=O)C3=CC=C(OCC[NH+]4CCCCC4)C=C3)C5=CC=C(O)C=C5
Compound: laccaic acid C
SMILES: C=1(C(=C2C(C3=C(C=C(O)C(C(O)=O)=C3C(=O)O)C(C2=C(O)C1O)=O)=O)O)C=4C(=CC=C(C4)CC(N)C(=O)O)O
Compound: 2,5-bis(2-hydroxyethylamino)-3,6-diaziridinylbenzoquinone
SMILES: C1(=C(C(C(=C(C1=O)N2CC2)NCCO)=O)N3CC3)NCCO
Compound: laccaic acid D
SMILES: C=1C(=C2C(C3=C(C=C(O)C(C(O)=O)=C3C)C(C2=CC1O)=O)=O)O
Compound: tacedinaline
SMILES: C1=C(C=CC(=C1)C(NC2=C(C=CC=C2)N)=O)NC(C)=O
Compound: PHA-665752
SMILES: ClC1=C(CS(C2=CC=3\C(=C\C=4NC(=C(C(=O)N5[C@@](CN6CCCC6)(CCC5)[H])C4C)C)\C(=O)NC3C=C2)(=O)=O)C(Cl)=CC=C1
Compound: alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)NC(=O)C)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)O)NC(=O)C)O)O[C@H]%10[C@@H]([C@H]([C@@H](O[C@@H]%10CO)O[C@H]%11[C@@H]([C@H](C(O[C@@H]%11CO)O)NC(C)=O)O)NC(C)=O)O
Compound: Sanggenon C
SMILES: CC(C)=CCC12Oc3cc(O)c([C@H]4C=C(C)C[C@@H]([C@H]4C(=O)c4ccc(O)cc4O)c4ccc(O)cc4O)c(O)c3C(=O)C1(O)Oc1cc(O)ccc21
Compound: lissamine fast red
SMILES: C12=CC(=CC(=C1C(=C(C=C2)N)N=NC=3C=CC(=CC3S([O-])(=O)=O)NC(=O)C)O)S([O-])(=O)=O.[Na+].[Na+]
Compound: lissamine fast red(2-)
SMILES: C12=CC(=CC(=C1C(=C(C=C2)N)N=NC=3C=CC(=CC3S([O-])(=O)=O)NC(=O)C)O)S([O-])(=O)=O
Compound: CTPB
SMILES: C(=O)(C1=C(C=CC=C1CCCCCCCCCCCCCCC)OCC)NC2=CC=C(C(=C2)C(F)(F)F)Cl
Compound: lissamine fast red (acid form)
SMILES: C12=CC(=CC(=C1C(=C(C=C2)N)N=NC=3C=CC(=CC3S(O)(=O)=O)NC(=O)C)O)S(O)(=O)=O
Compound: plitidepsin
SMILES: N1(C(=O)[C@]2(N(C([C@](NC([C@H](C([C@@](OC(C[C@@H]([C@H](NC([C@H]([C@H](OC([C@@]1(CC=3C=CC(=CC3)OC)[H])=O)C)NC([C@](N(C)C(=O)[C@]4(N(CCC4)C(=O)C(C)=O)[H])(CC(C)C)[H])=O)=O)[C@](CC)(C)[H])O)=O)(C(C)C)[H])=O)C)=O)([H])CC(C)C)=O)CCC2)[H])C
Compound: lissamine fast yellow
SMILES: [Na+].[Na+].C1=C(C(=CC(=C1N2N=C(C(=C2O)N=NC=3C=CC(=CC3)S([O-])(=O)=O)C)Cl)S([O-])(=O)=O)Cl
Compound: beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(C)=O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)O)NC(C)=O)O)NC(C)=O)NC(C)=O)O
Compound: lissamine fast yellow(2-)
SMILES: C1=C(C(=CC(=C1N2N=C(C(=C2O)N=NC=3C=CC(=CC3)S([O-])(=O)=O)C)Cl)S([O-])(=O)=O)Cl
Compound: Sanggenon D
SMILES: CC(C)=CCC12Oc3cc(O)c([C@@H]4C=C(C)C[C@@H]([C@H]4C(=O)c4ccc(O)cc4O)c4ccc(O)cc4O)c(O)c3C(=O)C1(O)Oc1cc(O)ccc21
Compound: lissamine fast yellow (acid form)
SMILES: C1=C(C(=CC(=C1N2N=C(C(=C2O)N=NC=3C=CC(=CC3)S(O)(=O)=O)C)Cl)S(O)(=O)=O)Cl
Compound: Luxol fast blue MBS
SMILES: C12=[N+]3C(=NC=4N5C(N=C6[N+]7=C(N=C8N(C(=N1)C9=CC=CC=C89)[Cu-2]357)C%10=C(C=CC=C6%10)S([O-])(=O)=O)=C%11C=CC=CC4%11)C%12=C(C=CC=C2%12)S([O-])(=O)=O.N(C(NC=1C=CC=CC1C)=[NH2+])C=2C(=CC=CC2)C.N(C(NC=1C=CC=CC1C)=[NH2+])C=2C(=CC=CC2)C