MonarchInit/C3PO huggingface dataset:
Compound: (S)-nefopam hydrochloride
SMILES: Cl.C1N(CCO[C@H](C=2C1=CC=CC2)C=3C=CC=CC3)C
Compound: (R)-nefopam hydrochloride
SMILES: Cl.C1N(CCO[C@@H](C=2C1=CC=CC2)C=3C=CC=CC3)C
Compound: naphthalene-2-carboxamide
SMILES: C12=CC=CC=C1C=CC(=C2)C(N)=O
Compound: 5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine
SMILES: C1N(CCOC(C=2C1=CC=CC2)C=3C=CC=CC3)C
Compound: Rhododendrin
SMILES: C[C@H](CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: (S)-nefopam
SMILES: C1N(CCO[C@H](C=2C1=CC=CC2)C=3C=CC=CC3)C
Compound: potassium oxide
SMILES: [K+].[K+].[O-2]
Compound: (S)-nefopam(1+)
SMILES: C1[NH+](CCO[C@@H](C=2C1=CC=CC2)C=3C=CC=CC3)C
Compound: (R)-nefopam(1+)
SMILES: C1[NH+](CCO[C@H](C=2C1=CC=CC2)C=3C=CC=CC3)C
Compound: dafadine A
SMILES: C1(=NOC(=C1)COC=2C(=CC=CC2C)C)C(=O)N3CCC(CC3)C4=CC=NC=C4
Compound: dafadine B
SMILES: C1(=NOC(=C1)COC=2C=CC(=CC2Cl)F)C(=O)N3CCC(CC3)C4=CC=NC=C4
Compound: dafadine C
SMILES: C1(=NOC(=C1)COC=2C(=CC=CC2F)F)C(=O)N3CCC(CC3)C4=CC=NC=C4
Compound: Rhodojaponin IV
SMILES: CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C[C@@]2(C)O)C[C@@H](OC(C)=O)[C@@]1(O)[C@@H](C[C@H](O)C1(C)C)[C@]3(C)O
Compound: dafadine D
SMILES: C1(=NOC(=C1)COC=2C=CC=C(C2)C(F)(F)F)C(=O)N3CCC(CC3)C4=CC=NC=C4
Compound: dafadine O
SMILES: C1(=NOC(=C1)COC=2C=C(C=CC2)OC)C(=O)N3CCC(CC3)C4=CC=NC=C4
Compound: CD437
SMILES: C1C2(CC3CC(CC1C3)C2)C4=C(C=CC(=C4)C5=CC=C6C(=C5)C=CC(=C6)C(=O)O)O
Compound: bisantrene
SMILES: C=1(C2=C(C(=C3C1C=CC=C3)C=NNC4=NCCN4)C=CC=C2)C=NNC5=NCCN5
Compound: 1-oleoyl-2-{6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3-phospho-L-serine
SMILES: P(=O)(OC[C@H](OC(CCCCCNC=1C2=NON=C2C(=CC1)[N+]([O-])=O)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC[C@@H](C(O)=O)N)O
Compound: BMS-754807
SMILES: N1([C@@](CCC1)(C(=O)NC2=CN=C(C=C2)F)C)C3=NN4C(C(=N3)NC5=NNC(=C5)C6CC6)=CC=C4
Compound: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl glycolate
SMILES: C1CO[C@]2([C@@]1([C@H](CO2)OC(=O)CO)[H])[H]
Compound: 1-caffeoyl-5-feruloylquinic acid
SMILES: C(=O)(/C=C/C1=CC=C(O)C(O)=C1)O[C@@]2(C[C@@H](O)[C@@H]([C@@H](C2)OC(=O)/C=C/C3=CC(=C(O)C=C3)OC)O)C(O)=O
Compound: (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-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)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: 12(S)-HEPE
SMILES: C(\CC)=C\C/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)O
Compound: 13,14-dihydroprostaglandin F2alpha
SMILES: [C@@H]1(CC[C@@H](O)CCCCC)[C@H]([C@H](C[C@H]1O)O)C/C=C\CCCC(O)=O
Compound: 15(S)-HEPE
SMILES: C(\CC)=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O
Compound: 15(S)-HETrE
SMILES: C(CCC(O)=O)CCC/C=C\C\C=C/C=C/[C@H](CCCCC)O
Compound: 17,18-DiHETE
SMILES: O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CC(C(CC)O)O)O
Compound: Rhodoxanthin
SMILES: CC(\C=C\C=C\C(C)=C\C=C\C(C)=C\C=C1\C(C)=CC(=O)CC1(C)C)=C/C=C/C(C)=C/C=C1/C(C)=CC(=O)CC1(C)C
Compound: 2-phosphoglycerate(3-)
SMILES: C(C(CO)OP(=O)([O-])[O-])([O-])=O
Compound: bryostatin 1
SMILES: C/1(\C[C@H]2O[C@@H](C1)C[C@]3(C([C@H](C[C@@H](C[C@H](CC(O[C@@H]([C@@H](C)O)C[C@@]4(C\C(\[C@@H]([C@](C(C=C2)(C)C)(O4)O)OC(/C=C/C=C/CCC)=O)=C/C(OC)=O)[H])=O)O)O3)OC(C)=O)(C)C)O)=C\C(OC)=O
Compound: 3-hydroxyphloretin 2'-O-xylosylglucoside
SMILES: C1(=CC(=CC(=C1C(=O)CCC2=CC(=C(C=C2)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O3)O)O)O
Compound: 3-methylphenylacetic acid
SMILES: OC(=O)CC=1C=CC=C(C1)C
Compound: 5-bromouridine 5'-triphosphate
SMILES: [C@@H]1(N2C(NC(=O)C(=C2)Br)=O)O[C@H](COP(OP(OP(O)(=O)O)(=O)O)(=O)O)[C@H]([C@H]1O)O
Compound: 5(S)-HETrE
SMILES: C(CCC(O)=O)[C@@H](/C=C/C=C\C/C=C\CCCCCCCC)O
Compound: Rhoeadine
SMILES: CO[C@H]1O[C@H]2[C@H](N(C)CCc3cc4OCOc4cc23)c2ccc3OCOc3c12
Compound: 7-hydroxysecoisolariciresinol
SMILES: C1=C(C(=CC=C1C([C@H]([C@@H](CC2=CC=C(C(=C2)OC)O)CO)CO)O)O)OC
Compound: 8,5'-diferulic acid
SMILES: O(C=1C(O)=C(/C(=C\C2=CC(OC)=C(O)C=C2)/C(=O)O)C=C(C1)/C=C/C(=O)O)C
Compound: DG(18:1(11Z)/16:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])O
Compound: DG(18:1(11Z)/18:0/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])O
Compound: DG(18:1(11Z)/18:1(11Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])O
Compound: DG(18:1(11Z)/14:0/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O
Compound: DG(18:1(11Z)/14:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCC/C=C\CCCC)=O)[H])O
Compound: DG(18:1(11Z)/18:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])O
Compound: Rhombifoline
SMILES: C=CCCN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
Compound: hexan-2-ol
SMILES: CCCCC(C)O
Compound: DG(18:1(11Z)/18:3(6Z,9Z,12Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(18:1(11Z)/18:2(9Z,12Z)/0:0)
SMILES: C(CC/C=C\C/C=C\CCCCCCCC(O[C@@](CO)(COC(CCCCCCCCC/C=C\CCCCCC)=O)[H])=O)CC
Compound: 3-methylpentane
SMILES: CCC(C)CC
Compound: 2-Methylpentane
SMILES: CCCC(C)C
Compound: 3-Methyl-1-penten-3-ol
SMILES: C=CC(C)(CC)O
Compound: DG(18:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: DG(18:0/20:4(8Z,11Z,14Z,17Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: 2-Keto-L-gluconate
SMILES: C(O)C(O)C(O)C(O)C(=O)C(O)=O
Compound: Galactinol dihydrate
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)O)O)O)O.O.O
Compound: (Z)-1-(Methylthio)-1-propene
SMILES: C/C(=C(\SC)/[H])/[H]
Compound: 2-(Dimethylamino)acetonitrile
SMILES: CN(C)CC#N
Compound: Isothiocyanatocyclopropane
SMILES: C1CC1N=C=S
Compound: 1-(Methylthio)-propane
SMILES: CCCSC
Compound: Methacrolein
SMILES: C=C(C)C=O
Compound: UDP-N-acetylmuraminate
SMILES: CC(C(=O)O)OC1C(C(OC(C1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C
Compound: Amyl salicylate
SMILES: CCCCCOC(C1=CC=CC=C1O)=O
Compound: PI(16:0/20:2(11Z,14Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: PI(16:0/20:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: PI(16:0/20:3(8Z,11Z,14Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: Ribalinium
SMILES: COc1c2C[C@@H](Oc2[n+](C)c2ccc(O)cc12)C(C)(C)O
Compound: 1-hydroxybutan-2-one
SMILES: CCC(CO)=O
Compound: PI(16:0/20:3(5Z,8Z,11Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])(O)=O
Compound: PI(16:0/18:1(11Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])(O)=O
Compound: DG(18:1(11Z)/20:0/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])O
Compound: DG(18:1(11Z)/20:1(11Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)[H])O
Compound: DG(18:1(11Z)/18:3(9Z,12Z,15Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: PI(16:0/16:1(9Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])(O)=O
Compound: DG(18:1(11Z)/18:4(6Z,9Z,12Z,15Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: DG(18:1(11Z)/20:3(8Z,11Z,14Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(18:1(11Z)/20:4(5Z,8Z,11Z,14Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(18:1(11Z)/20:2(11Z,14Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(18:1(11Z)/20:3(5Z,8Z,11Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCCCC)=O)[H])O
Compound: vanilpyruvic acid
SMILES: COC1=CC(CC(=O)C(O)=O)=CC=C1O
Compound: N-Acetylvanilalanine
SMILES: COC1=CC(CC(NC(C)=O)C(O)=O)=CC=C1O
Compound: Nonate
SMILES: OC(C[C@@H](C(=O)O)CCCCC)=O
Compound: Homovanillic acid sulfate
SMILES: S(=O)(=O)(OC=1C(=CC(=CC1)CC(O)=O)OC)O
Compound: Methyl-1-cyclopenten-1-yl)-ethanone
SMILES: CC=1CCCC1C(C)=O
Compound: (Z)-1,3-Octadiene
SMILES: C=1(C(=C(CCCCC1[H])[H])[H])[H]
Compound: 2-(Methylenebutyl)-cyclopropane
SMILES: CC[C@]1(C[C@]1(C2CC2)[H])[H]
Compound: (E)-4,4-Dimethyl-2-pentene
SMILES: C/C(=C(/C(C)(C)C)\[H])/[H]
Compound: (E)-Hept-3-ene
SMILES: CC/C(=C(/CCC)\[H])/[H]
Compound: 2-Methyl-3-hexanone
SMILES: CCCC(C(C)C)=O
Compound: 2,4-Dimethyl-2-pentene
SMILES: CC(C)C=C(C)C
Compound: 2-Heptene
SMILES: C/C(=C(\CCCC)/[H])/[H]
Compound: (S)-2-methylbutanal
SMILES: CC[C@H](C)C(=O)[H]
Compound: PI(16:0/20:4(8Z,11Z,14Z,17Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])(O)=O
Compound: PI(16:0/22:2(13Z,16Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: PI(16:0/22:4(7Z,10Z,13Z,16Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: PI(16:0/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: Tiglic aldehyde
SMILES: C/C=C(/C)\C=O
Compound: PI(16:0/22:3(10Z,13Z,16Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: PI(16:0/22:4(10Z,13Z,16Z,19Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])(O)=O
Compound: PC(22:5(4Z,7Z,10Z,13Z,16Z)/16:1(9Z))
SMILES: C([C@@](COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PI(16:1(9Z)/18:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: PI(16:0/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])(O)=O
Compound: PI(16:1(9Z)/16:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: Cer(d18:1/18:1(11Z))
SMILES: OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCC/C=C\CCCCCC)=O
Compound: alpha-CEHC
SMILES: O1C(CCC=2C1=C(C(=C(C2C)O)C)C)(CCC(=O)O)C
Compound: 3-Methyl-2-cyclohexen-1-one
SMILES: CC=1CCCC(C1)=O
Compound: PC(22:5(7Z,10Z,13Z,16Z,19Z)/14:1(9Z))
SMILES: C([C@@](COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCC/C=C\CCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: Cer(d18:0/18:1(11Z))
SMILES: OC[C@@H]([C@@H](CCCCCCCCCCCCCCC)O)NC(CCCCCCCCC/C=C\CCCCCC)=O
Compound: 5-methyl-2-hexanone
SMILES: CC(C)CCC(C)=O
Compound: PC(22:5(7Z,10Z,13Z,16Z,19Z)/16:0)
SMILES: C([C@@](COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(22:5(7Z,10Z,13Z,16Z,19Z)/16:1(9Z))
SMILES: C([C@@](COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(22:5(4Z,7Z,10Z,13Z,16Z)/P-16:0)
SMILES: C(C(COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)O/C=C\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(22:5(7Z,10Z,13Z,16Z,19Z)/14:0)
SMILES: C([C@@](COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 3-Methyl-3-buten-2-one
SMILES: C=C(C)C(C)=O
Compound: 9-HOTE
SMILES: CC/C=C\CC\C=C\C=C(/CCCCCCCC(O)=O)\O
Compound: 3-Methoxybenzenepropanoic acid
SMILES: C=1C=CC(=CC1CCC(O)=O)OC
Compound: 9,10-DiHODE
SMILES: CC/C=C\C/C=C\CC(C(CCCCCCCC(O)=O)O)O
Compound: 9(10)-EpODE
SMILES: CC/C=C\C/C=C\CC1C(CCCCCCCC(O)=O)O1
Compound: 3'-Sialyl-3-fucosyllactose
SMILES: OC[C@H]([C@@H](O)[C@]1([C@H](NC(C)=O)[C@@H](O)C[C@](O1)(O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)CO)O[C@@]([C@@]([C@@H](O)C=O)(O[C@H]3[C@H]([C@H](O)[C@@H]([C@@H](O3)C)O)O)[H])([C@@H](CO)O)[H])C(O)=O)[H])O
Compound: PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0)
SMILES: [H][C@](COP(OC[C@@](COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(9Z))
SMILES: [H][C@](COP(OC[C@@](COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0)
SMILES: [H][C@](COP(OC[C@@](COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: DG(16:0/20:0/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])O
Compound: DG(16:0/20:1(11Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)[H])O
Compound: 4-Methylbiphenyl
SMILES: CC1=CC=C(C=C1)C2=CC=CC=C2
Compound: DG(16:0/18:3(9Z,12Z,15Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: Sialyllacto-N-tetraose b
SMILES: O1[C@@H]([C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@@H](NC(=O)C)[C@@H]1O[C@H]3[C@@H](O)[C@H](O[C@@H](O[C@H]([C@@H](CO)O)[C@H](O)[C@H](C=O)O)[C@@H]3O)CO)CO[C@]4(O[C@H]([C@@H]([C@H](C4)O)NC(=O)C)[C@H](O)[C@H](O)CO)C(O)=O
Compound: DG(16:0/18:4(6Z,9Z,12Z,15Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: ethyl 2-methylbutyrate
SMILES: CCOC(=O)C(C)CC
Compound: DG(16:0/18:3(6Z,9Z,12Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(16:0/18:1(11Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])O
Compound: Arabinosylhypoxanthine
SMILES: N1=CNC2=C(C1=O)N=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O
Compound: 8,15-DiHETE
SMILES: CCCCCC(/C=C/C=C\C=C\C(C/C=C\CCCC(O)=O)O)O
Compound: 14,15-EpETE
SMILES: O=C(CCC/C=C\C/C=C\C/C=C\CC1C(O1)C/C=C\CC)O
Compound: 3-methoxybenzoic acid
SMILES: COC1=CC(=CC=C1)C(O)=O
Compound: 14,15-DiHETE
SMILES: C(CCC/C=C\C/C=C\C/C=C\CC(C(C/C=C\CC)O)O)(=O)O
Compound: 15(16)-EpODE
SMILES: CCC1C(C/C=C\C/C=C\CCCCCCCC(O)=O)O1
Compound: 12,13-DiHODE
SMILES: CC/C=C\CC(C(C/C=C\CCCCCCCC(O)=O)O)O
Compound: A-12(13)-EpODE
SMILES: CC/C=C\CC1C(C/C=C\CCCCCCCC(O)=O)O1
Compound: Monofucosyllacto-N-hexaose
SMILES: O([C@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H](NC(=O)C)[C@H](OO[C@H]3O[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[C@H](O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O)C(O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)[C@H]4NC(=O)C)CO)[C@H]3O)C[C@@H]1CO)[C@@H]6O[C@@H]([C@H](O)[C@H](O)[C@H]6O)CO
Compound: (9E,11E)-octadecadienoic acid
SMILES: OC(=O)CCCCCCC\C=C\C=C\CCCCCC
Compound: 15,16-DiHODE
SMILES: CCC(C(C/C=C\C/C=C\CCCCCCCC(O)=O)O)O
Compound: (-)-Epicatechin sulfate
SMILES: OC1=CC(O)=C2OC(C3=CC=C(O)C(=C3)O)[C@@H](CC2=C1)OS(O)(=O)=O
Compound: DG(16:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: DG(16:1(9Z)/14:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCC/C=C\CCCC)=O)[H])O
Compound: DG(16:1(9Z)/14:0/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O
Compound: Difucosyllacto-N-hexaose a
SMILES: [C@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)O)CO)OC3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4C)OC([C@@H]([C@@H](O)C=O)O)[C@@H](CO)O)CO[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5NC(=O)C)O[C@@H]6O[C@H]([C@H]([C@H]([C@@H]6O)O)O)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)CO)O)NC(=O)C)C)O
Compound: DG(16:1(9Z)/16:0/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O
Compound: DG(16:0/20:3(5Z,8Z,11Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])O
Compound: 1-Methoxy-4-propylbenzene
SMILES: CCCC1=CC=C(C=C1)OC
Compound: DG(16:0/20:4(8Z,11Z,14Z,17Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: DG(16:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: DG(16:0/22:1(13Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)[H])O
Compound: DG(16:0/22:2(13Z,16Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(16:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(16:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: DG(16:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(16:1(9Z)/22:4(7Z,10Z,13Z,16Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(16:1(9Z)/22:2(13Z,16Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(16:1(9Z)/22:1(13Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)[H])O
Compound: DG(16:1(9Z)/22:0/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCCCC)=O)[H])O
Compound: PS(18:2(9Z,12Z)/18:0)
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: PS(18:2(9Z,12Z)/18:1(9Z))
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: DG(16:1(9Z)/20:4(8Z,11Z,14Z,17Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: PS(18:2(9Z,12Z)/18:2(9Z,12Z))
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: DG(16:1(9Z)/20:4(5Z,8Z,11Z,14Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(16:1(9Z)/20:3(8Z,11Z,14Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: PS(18:2(9Z,12Z)/20:3(8Z,11Z,14Z))
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: PS(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: leukotriene B5
SMILES: O[C@@H](CCCC(O)=O)\C=C/C=C/C=C/[C@H](O)C/C=C\C/C=C\CC
Compound: epsilon-(gamma-glutamyl)lysine
SMILES: O=C(CC[C@H](N)C(O)=O)NCCCC[C@H](N)C(O)=O
Compound: DG(16:1(9Z)/20:3(5Z,8Z,11Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])O
Compound: DG(16:1(9Z)/20:2(11Z,14Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(16:1(9Z)/18:3(9Z,12Z,15Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: DG(16:1(9Z)/20:1(11Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)[H])O
Compound: DG(16:1(9Z)/20:0/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])O
Compound: DG(16:1(9Z)/18:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])O
Compound: DG(16:1(9Z)/18:1(11Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])O
Compound: DG(16:1(9Z)/18:3(6Z,9Z,12Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: PS(18:3(9Z,12Z,15Z)/18:0)
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: PS(18:3(9Z,12Z,15Z)/18:1(9Z))
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: PS(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z))
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: PS(20:3(8Z,11Z,14Z)/16:1(9Z))
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: PS(20:3(8Z,11Z,14Z)/16:0)
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: trans-4-Hydroxycyclohexylacetic acid
SMILES: [C@@H]1(CC[C@@H](CC1)O)CC(=O)O
Compound: DG(18:0/20:3(5Z,8Z,11Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])O
Compound: Riccionidin A
SMILES: Oc1cc(O)c2c(c1)oc1cc3cc(O)c(O)cc3[o+]c21
Compound: DG(18:0/20:2(11Z,14Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(18:0/18:3(6Z,9Z,12Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: PS(20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z))
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: PS(20:3(8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: butyl formate
SMILES: CCCCOC(=O)[H]
Compound: 11-trans-Leukotriene C4
SMILES: S([C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C/C/C=C\CCCCC)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Compound: DG(18:0/20:1(11Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)[H])O
Compound: PS(20:3(8Z,11Z,14Z)/18:0)
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: DG(18:0/20:0/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])O
Compound: PS(20:3(8Z,11Z,14Z)/18:1(9Z))
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: DG(18:0/18:4(6Z,9Z,12Z,15Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: PS(20:3(8Z,11Z,14Z)/18:2(9Z,12Z))
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: Monobutylphthalate
SMILES: C=1C=CC(=C(C1)C(=O)OCCCC)C(=O)O
Compound: DG(18:0/18:3(9Z,12Z,15Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: PS(20:3(8Z,11Z,14Z)/18:3(9Z,12Z,15Z))
SMILES: [H][C@](COP(OC[C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])(=O)O)(C(O)=O)N
Compound: PS(20:4(5Z,8Z,11Z,14Z)/16:0)
SMILES: [H][C@](COP(OC[C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: Vanillactic acid
SMILES: C(C(O)CC=1C=C(C(=CC1)O)OC)(=O)O
Compound: DG(18:0/16:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])O
Compound: hexanal
SMILES: C(CCC)CC([H])=O
Compound: DG(18:0/16:0/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O
Compound: DG(18:0/18:1(11Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])O
Compound: PS(20:4(5Z,8Z,11Z,14Z)/20:3(8Z,11Z,14Z))
SMILES: [H][C@](COP(OC[C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: DG(18:0/14:0/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O
Compound: PS(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z))
SMILES: [H][C@](COP(OC[C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: Linalyl oxide
SMILES: C=CC1(C)CCC(C(C)(C)O)O1
Compound: PS(20:4(5Z,8Z,11Z,14Z)/18:0)
SMILES: [H][C@](COP(OC[C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: DG(18:0/14:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCC)=O)[H])O
Compound: PS(20:4(5Z,8Z,11Z,14Z)/18:1(9Z))
SMILES: [H][C@](COP(OC[C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])(=O)O)(C(O)=O)N
Compound: Methyl (S)-2-Methylbutanoate
SMILES: CCC(C)C(=O)OC
Compound: Pyridinoline
SMILES: O[C@@H](C[N+]=1C=C(C(C[C@H](N)C(O)=O)=C(O)C1)CC[C@H](N)C(O)=O)CC[C@H](N)C([O-])=O
Compound: (S)-N-Methylsalsolinol
SMILES: OC=1C=C2[C@@H](N(CCC2=CC1O)C)C
Compound: Linalyl anthranilate
SMILES: C=CC(C)(CCC=C(C)C)OC(C1=CC=CC=C1N)=O
Compound: Butylparaben
SMILES: CCCCOC(C1=CC=C(C=C1)O)=O
Compound: 9-Decenoylcarnitine
SMILES: C(CC([O-])=O)(OC(CCCCCCCC=C)=O)C[N+](C)(C)C
Compound: 9-Hexadecenoylcarnitine
SMILES: [C@H](CCC([O-])=O)([N+](C)(C)C)OC(CCCCCCC/C=C\CCCCCC)=O
Compound: DG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: DG(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(18:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: DG(18:1(11Z)/20:4(8Z,11Z,14Z,17Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: dihydrodehydro-beta-ionone
SMILES: C1C=CC(=C(C1(C)C)CCC(C)=O)C
Compound: Phenylpropionylglycine
SMILES: C(CNC(=O)CCC=1C=CC=CC1)(=O)O
Compound: DG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: cis-3-Decene
SMILES: CC/C(=C(\CCCCCC)/[H])/[H]
Compound: (2S)-2-Ethylhexyl acetate
SMILES: CCCC[C@](CC)(COC(C)=O)[H]
Compound: 3-(2-methylpropyl)cyclohexene
SMILES: CC(C)CC1CCCC=C1
Compound: 1-(3-Methylbutyl)-cyclopentene
SMILES: CC(C)CCC1=CCCC1
Compound: PI(18:0/18:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: PI(18:0/16:1(9Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])(O)=O
Compound: PI(18:0/16:2(9Z,12Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCC)=O)[H])(O)=O
Compound: PI(16:2(9Z,12Z)/22:3(10Z,13Z,16Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\C/C=C\CCC)=O)(OC(CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: Ridentin
SMILES: C\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@H](O)C[C@@H]1O
Compound: PI(18:0/16:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: PI(16:2(9Z,12Z)/18:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\C/C=C\CCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: PI(16:1(9Z)/18:1(9Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])(O)=O
Compound: PI(16:1(9Z)/18:1(11Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])(O)=O
Compound: PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/P-16:0)
SMILES: C(C(COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)O/C=C\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: (E)-5-Undecene
SMILES: CCCC/C(=C(/CCCCC)\[H])/[H]
Compound: 4-Methyl-2-methylene-1-(1methylethylidene)-cyclohexane
SMILES: CC(C)=C1CCC(C)CC1=C
Compound: 2,4-Dimethyl-1-(1-methylethyl)-benzene
SMILES: CC(C)C=1C=CC(C)=CC1C
Compound: 3,7-Dimethyl-2,6-octadien-1-ylacetate
SMILES: CC(C)=CCCC(C)=CCOC(C)=O
Compound: Hexylbenzene
SMILES: CCCCCCC1=CC=CC=C1
Compound: 1-(1-methylethenyl)-3-(1-methylethyl)-benzene
SMILES: C=C(C)C=1C=CC=C(C1)C(C)C
Compound: 1-(1-Methylethenyl)-4-(1-methylethyl)benzene
SMILES: C=C(C)C1=CC=C(C=C1)C(C)C
Compound: PI(18:0/20:4(8Z,11Z,14Z,17Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])(O)=O
Compound: PI(18:0/22:4(10Z,13Z,16Z,19Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])(O)=O
Compound: PI(18:0/22:4(7Z,10Z,13Z,16Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: PI(18:0/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: PC(24:0/18:1(11Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PI(18:0/18:3(6Z,9Z,12Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: PI(18:0/20:2(11Z,14Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: PI(18:0/18:3(9Z,12Z,15Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])(O)=O
Compound: PI(18:0/20:3(8Z,11Z,14Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: PI(18:0/20:3(5Z,8Z,11Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])(O)=O
Compound: (3-Methyl-2-butenyl)-benzene
SMILES: CC(C)=CCC1=CC=CC=C1
Compound: 1-Methyl-4-(1-methylpropyl)-benzene
SMILES: CCC(C)C1=CC=C(C)C=C1
Compound: 3,3,5-Trimethylheptane
SMILES: CCC(C)CC(C)(C)CC
Compound: trans-Jasmone
SMILES: CC/C=C/CC1=C(C)CCC1=O
Compound: alpha-Trichloromethylbenzyl acetate
SMILES: CC(=O)OC(C1=CC=CC=C1)C(Cl)(Cl)Cl
Compound: PC(24:0/18:4(6Z,9Z,12Z,15Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCCCCCC)=O)(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(24:0/18:2(9Z,12Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: (E)-3-dodecene
SMILES: CCCCCCCC\C=C\CC
Compound: (Z)-3-dodecene
SMILES: CCCCCCCC\C=C/CC
Compound: 3-Hexenyl salicylic acid
SMILES: CC/C(=C(/CCOC(C1=CC=CC=C1O)=O)\[H])/[H]
Compound: 1-Phenylheptane
SMILES: CCCCCCCC1=CC=CC=C1
Compound: 1-Methyl-4-(1-methyl-2-propenyl)-benzene
SMILES: CC=CC=1C=C(C=CC1C)C(C)C
Compound: 6-Tridecene
SMILES: CCCCC/C(=C(\CCCCCC)/[H])/[H]
Compound: 1-Methyl-2-n-hexylbenzene
SMILES: CCCCCCC1=CC=CC=C1C
Compound: PI(18:1(11Z)/18:3(9Z,12Z,15Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])(O)=O
Compound: PI(18:1(11Z)/20:1(11Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)[H])(O)=O
Compound: PI(18:1(11Z)/18:2(9Z,12Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: PI(18:1(11Z)/18:3(6Z,9Z,12Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: PI(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=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
Compound: PI(18:0/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(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
Compound: PI(18:1(11Z)/18:1(9Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])(O)=O
Compound: 3,4-O-Dimethylgallic acid
SMILES: O(C1=C(C=C(C=C1OC)C(=O)O)O)C
Compound: PI(18:1(11Z)/18:1(11Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])(O)=O
Compound: PI(18:1(11Z)/16:1(9Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])(O)=O
Compound: PI(18:1(11Z)/16:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: 1,1'-Ethylidenebis-cyclopentane
SMILES: CC(C1CCCC1)C2CCCC2
Compound: (E,Z)-2,4-Dodecadiene
SMILES: C/C(=C(/C(=C(\CCCCCCC)/[H])/[H])\[H])/[H]
Compound: (E)-2-dodecene
SMILES: CCCCCCCCC\C=C\C
Compound: N-Acetylcystathionine
SMILES: S(CC[C@H](N)C(O)=O)CC(NC(=O)C)C(O)=O
Compound: PI(18:1(9Z)/18:2(9Z,12Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: PI(18:1(9Z)/18:1(9Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])(O)=O
Compound: PI(18:1(9Z)/18:3(6Z,9Z,12Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: Calamenene
SMILES: CC(C)[C@]1(CC[C@@](C)(C=2C=CC(C)=CC12)[H])[H]
Compound: bis(Benzyloxy)methane
SMILES: C1=CC=C(C=C1)COCOCC2=CC=CC=C2
Compound: (E)-7-Tetradecene
SMILES: CCCCCC/C(=C(/CCCCCC)\[H])/[H]
Compound: 2-ethyl-5-methylfuran
SMILES: CCC1=CC=C(C)O1
Compound: (Z)-alpha-Irone
SMILES: CC1=CCC(C)(C(C)(C)[C@@]1(/C(=C(\C(C)=O)/[H])/[H])[H])[H]
Compound: Rilmenidine
SMILES: C1CC1C(NC1=NCCO1)C1CC1
Compound: Methyl heptanoate
SMILES: CCCCCCC(=O)OC
Compound: 9-Methyldodecanoic acid
SMILES: CCCC(C)CCCCCCCC(=O)O
Compound: 2,3-Heptanedione
SMILES: CCCCC(C(C)=O)=O
Compound: PI(18:1(11Z)/20:4(8Z,11Z,14Z,17Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])(O)=O
Compound: PI(18:1(9Z)/16:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: PI(18:1(9Z)/16:1(9Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])(O)=O
Compound: PI(18:1(9Z)/18:1(11Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])(O)=O
Compound: PI(18:1(11Z)/20:3(5Z,8Z,11Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])(O)=O
Compound: PI(18:1(11Z)/20:3(8Z,11Z,14Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: Riluzole
SMILES: Nc1nc2ccc(OC(F)(F)F)cc2s1
Compound: PI(18:1(11Z)/20:4(5Z,8Z,11Z,14Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: beta-Clovene
SMILES: C=C1CCCC2(C)C1CC3C2CC3(C)C
Compound: trans-Muurola-4(14),5-diene
SMILES: CC(C)[C@]1(CC[C@](C)(C2(CCC(=C)C=C12)[H])[H])[H]
Compound: PI(18:2(9Z,12Z)/18:1(9Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])(O)=O
Compound: PI(18:2(9Z,12Z)/18:1(11Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])(O)=O
Compound: 1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene
SMILES: CC1(C)CC2C1CCC3=CCCC2(C)C3
Compound: PC(22:5(7Z,10Z,13Z,16Z,19Z)/P-16:0)
SMILES: C(C(COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)O/C=C\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: 1R,3Z,9S-2,6,10,10 Tetramethylbicyclo[7.2.0]undeca-2,6-diene
SMILES: CC=1CCC(=C(C)C2CC(C)(C)C2CC1[H])[H]
Compound: Humulen-(v1)
SMILES: CC=1CCCC(=C)C2CC(C)(C)C2CC1[H]
Compound: Ethylhexyl salicylate
SMILES: CCCCC(CC)COC(C1=CC=CC=C1O)=O
Compound: PI(18:2(9Z,12Z)/16:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: PI(18:2(9Z,12Z)/18:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: PI(18:1(9Z)/20:4(8Z,11Z,14Z,17Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])(O)=O
Compound: PI(18:1(9Z)/20:3(5Z,8Z,11Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])(O)=O
Compound: PI(18:1(9Z)/20:3(8Z,11Z,14Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: PI(18:1(9Z)/18:3(9Z,12Z,15Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])(O)=O
Compound: PI(18:1(9Z)/20:1(11Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)[H])(O)=O
Compound: PI(18:3(6Z,9Z,12Z)/18:1(11Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])(O)=O
Compound: Ylangene
SMILES: CC(C)[C@]1(CC[C@]2(C)C3(CC=C(C)C2(C13[H])[H])[H])[H]
Compound: alpha-Bourbonene
SMILES: C1C=C(C2C1C3(CCC(C23)C(C)C)C)C
Compound: Rimantadine hydrochloride
SMILES: C12(C(C)N)CC3CC(C1)CC(C2)C3.Cl
Compound: 4-Methylpentadecane
SMILES: C(CCCCCCCC(C)CCC)CCC
Compound: 1,1'-Oxybisoctane
SMILES: CCCCCCCCOCCCCCCCC
Compound: 3,4-Hexanedione
SMILES: CCC(C(CC)=O)=O
Compound: hexan-3-ol
SMILES: CCCC(CC)O
Compound: PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:0)
SMILES: C([C@@](COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PI(18:2(9Z,12Z)/20:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: PI(18:2(9Z,12Z)/20:1(11Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)[H])(O)=O
Compound: PI(18:2(9Z,12Z)/20:2(11Z,14Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: PI(18:2(9Z,12Z)/20:3(5Z,8Z,11Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])(O)=O
Compound: 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone 3-O-glucuronide
SMILES: C(C1=CC(=CC(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)C3OC(CC3)=O
Compound: rimsulfuron
SMILES: CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
Compound: PI(18:2(9Z,12Z)/20:3(8Z,11Z,14Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: PI(18:2(9Z,12Z)/22:2(13Z,16Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: 6'-Hydroxy-O-desmethylangolensin
SMILES: CC(C1=CC=C(O)C=C1)C(=O)C2=C(O)C=C(O)C=C2O
Compound: PI(18:2(9Z,12Z)/22:3(10Z,13Z,16Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: 6'-Hydroxyangolensin
SMILES: CC(C1=CC=C(OC)C=C1)C(=O)C2=C(O)C=C(O)C=C2O
Compound: PI(18:3(6Z,9Z,12Z)/18:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: 2-Acetyl-3,5,5,6,8,8-hexamethyl-5,6,7,8- tetrahydronaphthalene
SMILES: CC1=CC2=C(C=C1C(C)=O)C(C)(C)CC(C)C2(C)C
Compound: Octyl 4-methoxycinnamic acid
SMILES: CCCCC(CC)COC(\C(=C(\C1=CC=C(C=C1)OC)/[H])\[H])=O
Compound: 2-Nonadecanone
SMILES: CCCCCCCCCCCCCCCCCC(C)=O
Compound: 3-Methyloctadecane
SMILES: CCCCCCCCCCCCCCCC(C)CC
Compound: Rinderine
SMILES: CC(C)[C@](O)([C@@H](C)O)C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12
Compound: Dihomo-linoleate (20:2n6)
SMILES: CCCCCCCCCCCCCCC/C(=C(/C(=C(/C(=O)[O-])\[H])/[H])\[H])/[H]
Compound: PI(18:3(6Z,9Z,12Z)/18:1(9Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])(O)=O
Compound: PI(18:3(6Z,9Z,12Z)/22:3(10Z,13Z,16Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: PI(18:3(9Z,12Z,15Z)/18:1(9Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])(O)=O
Compound: PI(18:3(9Z,12Z,15Z)/22:3(10Z,13Z,16Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: PI(18:3(9Z,12Z,15Z)/18:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: PI(18:3(9Z,12Z,15Z)/18:1(11Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])(O)=O
Compound: PI(20:0/20:3(8Z,11Z,14Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])(O)=O
Compound: PI(20:0/20:4(5Z,8Z,11Z,14Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: PI(20:0/16:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: Risedronate sodium
SMILES: [Na+].C(P(=O)(O)[O-])(P(=O)(O)O)(CC1=CN=CC=C1)O
Compound: PI(20:0/18:2(9Z,12Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate
SMILES: C=1(C=C(C=CC1O)CC(CCC(OCOS(=O)(=O)O)=O)O)O
Compound: 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate
SMILES: C=1(C=C(C=CC1)CC(CCC(O)=O)O)OS(=O)(=O)O
Compound: 4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-4'-O-sulphate
SMILES: C=1C=C(C=CC1OS(=O)(=O)O)CC(CCC(O)=O)O
Compound: LysoPC(22:1(13Z))
SMILES: C([C@](COC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)([H])O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-(11Z)-icosenoyl-sn-glycero-3-phosphocholine
SMILES: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](O)COC(CCCCCCCCC/C=C\CCCCCCCC)=O
Compound: LysoPC(20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide
SMILES: C=1(C=C(C=C(C1)O)CC(CCC(OCOC2C(C(C(C(O2)C(O)O)O)O)O)=O)O)O
Compound: 4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide
SMILES: C=1(C=C(C=C(C1)O)CC(CCC(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)=O)O)O
Compound: 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide
SMILES: C=1(C=C(C=CC1O)CC(CCC(OCOC2C(C(C(C(O2)C(O)O)O)O)O)=O)O)O
Compound: Risedronic acid
SMILES: OC(Cc1cccnc1)(P(O)(O)=O)P(O)(O)=O
Compound: 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide
SMILES: C=1(C=C(C=CC1O)CC(CCC(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)=O)O)O
Compound: 4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide
SMILES: C=1(C=C(C=C(C1O)O)CC(CCC(OCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)=O)O)O
Compound: 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide
SMILES: C=1(C=C(C=C(C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)O)CC3OC(CC3)=O)O
Compound: 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-4'-O-sulphate
SMILES: C=1(C=C(C=C(C1OS(=O)(=O)O)O)CC2OC(CC2)=O)O
Compound: 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide
SMILES: C=1C(=CC(=C(C1)OC2[C@@H](O)O[C@H]([C@@H]([C@H]2O)O)C(O)=O)OC)CC3CCC(O3)=O
Compound: 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide
SMILES: C=1(C=C(C=CC1O[C@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)O)C(=O)O)CC3OC(CC3)=O)O
Compound: LysoPC(18:4(6Z,9Z,12Z,15Z))
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: LysoPC(18:3(9Z,12Z,15Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: LysoPC(18:3(6Z,9Z,12Z))
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 4-phenylbutanic acid-O-sulphate
SMILES: C=1C=CC=CC1CCCC(OS(=O)(=O)O)=O
Compound: Rishitin
SMILES: C[C@@H]1[C@@H](O)[C@H](O)CC2=C1C[C@@H](CC2)C(C)=C
Compound: 4-hydroxybenzoic acid-4-O-sulphate
SMILES: C=1(C=CC(=CC1)OS(=O)(=O)O)C(=O)O
Compound: 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate
SMILES: C=1(C=C(C=C(C1O)O)CC2OC(CC2)=O)OS(=O)(=O)O
Compound: 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide
SMILES: C=1(C=C(C=C(C1O)O)CC2OC(CC2)=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(O)=O)O)O)O
Compound: 4-Hydroxy-5-(phenyl)-valeric acid-O-sulphate
SMILES: C=1C=C(C=CC1)CC(CCC(OS(=O)(=O)O)=O)O
Compound: 4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide
SMILES: C=1C=C(C=CC1)CC(CCC(OC2O[C@H]([C@@H]([C@H]([C@@H]2O)O)O)C(=O)O)=O)O
Compound: DG(15:0/15:0/0:0)
SMILES: C([C@@H](COC(CCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCC)=O)O
Compound: PC(22:2(13Z,16Z)/18:1(9Z))
SMILES: C([C@@](COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: DG(14:1(9Z)/24:0/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[H])O
Compound: PC(22:2(13Z,16Z)/18:1(11Z))
SMILES: C([C@@](COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: DG(14:1(9Z)/24:1(15Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[H])O
Compound: risperidone
SMILES: Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12
Compound: PC(22:2(13Z,16Z)/16:1(9Z))
SMILES: C([C@@](COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: DG(14:1(9Z)/22:4(7Z,10Z,13Z,16Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: PC(22:2(13Z,16Z)/14:1(9Z))
SMILES: C([C@@](COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(22:2(13Z,16Z)/14:0)
SMILES: C([C@@](COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 2,3,4-trihydroxybenzoic acid
SMILES: OC(=O)C1=CC=C(O)C(O)=C1O
Compound: 3,5-Dimethoxyphenol
SMILES: C1(=CC(=CC(=C1)OC)OC)O
Compound: 3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate
SMILES: O(C(=O)CC(C1=CC(O)=CC=C1)O)S(=O)(=O)O
Compound: 3-hydroxybenzoic acid-3-O-sulphate
SMILES: C1(C(O)=O)=CC(=CC=C1)OS(=O)(=O)O
Compound: DG(14:1(9Z)/22:2(13Z,16Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])O
Compound: 3-Methoxyphenylacetic acid
SMILES: C(C(O)=O)C1=CC(=CC=C1)OC
Compound: DG(14:1(9Z)/22:0/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCCCCCCCCCCCCCCCCCC)=O)[H])O
Compound: DG(14:1(9Z)/22:1(13Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)[H])O
Compound: DG(14:1(9Z)/20:3(8Z,11Z,14Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(14:1(9Z)/20:2(11Z,14Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(14:1(9Z)/20:3(5Z,8Z,11Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])O
Compound: DG(14:1(9Z)/20:1(11Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)[H])O
Compound: PC(22:1(13Z)/20:1(11Z))
SMILES: C([C@@](COC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: Estriol 3-sulfate 16-glucuronide
SMILES: S(OC1=CC2=C([C@@]3([C@]([C@]4([C@@]([C@@H](O)[C@H](OC5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C4)(CC3)C)[H])(CC2)[H])[H])C=C1)(O)(=O)=O
Compound: Tetrahydroaldosterone-3-glucuronide
SMILES: O1[C@@]2(C3C(C4C(C2)([C@H](CC4)C(=O)CO)C1O)CCC5[C@@]3(CCC(O[C@@H]6O[C@@H]([C@@H](O)[C@@H](O)[C@H]6O)C(O)=O)C5)C)[H]
Compound: PC(22:1(13Z)/20:3(8Z,11Z,14Z))
SMILES: C([C@@](COC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 5alpha-androstane-3beta,17beta-diol 3-O-(beta-D-glucuronide)
SMILES: [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: PC(22:1(13Z)/20:3(5Z,8Z,11Z))
SMILES: C([C@@](COC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 3,4-Dihydrocadalene
SMILES: CC(C)C1CC=C(C)C=2C=CC(C)=CC12
Compound: 11-beta-Hydroxyandrosterone-3-glucuronide
SMILES: O[C@@H]1[C@@]2([C@@]3([C@@](CC[C@]2([C@]4([C@](C1)(C(=O)CC4)C)[H])[H])(C[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)CC3)[H])C)[H]
Compound: Aldosterone 18-glucuronide
SMILES: O1[C@]2(C3C(C4C(C2)([C@H](CC4)C(=O)CO)C1O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)CCC=6[C@@]3(CCC(=O)C6)C)[H]
Compound: 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid
SMILES: O1[C@@H](OC(=O)C(C2=CC=C(CC(C)C)C=C2)C)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: PC(22:1(13Z)/18:2(9Z,12Z))
SMILES: C([C@@](COC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(22:1(13Z)/20:0)
SMILES: C([C@@](COC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C