MonarchInit/C3PO huggingface dataset:
Compound: PC(24:0/22:2(13Z,16Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)([O-])=O
Compound: PE(15:0/18:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PE(24:0/22:1(13Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: Peperinic acid
SMILES: O1C2(O)CC(CCC2=C(C1=O)C)C
Compound: PG(18:3(6Z,9Z,12Z)/16:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)(OC[C@@H](O)CO)(O)=O
Compound: Pulegenone
SMILES: O=C1C(CC=C1C(C)C)C
Compound: Quercetagetin 3'-methylether 7-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2O)C4=CC(OC)=C(O)C=C4)CO
Compound: N-feruloyltyramine
SMILES: COc1cc(\C=C\C(=O)NCCc2ccc(O)cc2)ccc1O
Compound: Rheinoside C
SMILES: O1C(C2C3=C(C(=O)C4=C2C=C(C=C4O)C(O)=O)C(OC5OC(C(O)C(O)C5O)CO)=CC=C3)C(O)C(O)C(O)C1CO
Compound: Roquefortine
SMILES: O=C1N/C(/C(=O)N2C3NC=4C(C3(CC21)C(C)(C)C=C)=CC=CC4)=C\C=5NC=NC5
Compound: Scutellarein 6-xyloside
SMILES: O1[C@@H](OC2=C(O)C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C2O)C(O)[C@@H](O)[C@H](O)C1
Compound: Sesaminol glucoside
SMILES: O1C(C2C(C(OC2)C3=CC=4OCOC4C=C3)C1)C=5C(OC6OC(C(O)C(O)C6O)CO)=CC=7OCOC7C5
Compound: Silidianin
SMILES: O1C2(O)C3C(C(C(CC3C4OC=5C(C(=O)C4O)=C(O)C=C(O)C5)C2=O)C6=CC(OC)=C(O)C=C6)C1
Compound: Sudachiin B
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)C=3OC=4C(C(=O)C3)=C(O)C(OC)=C(O)C4OC)COC(=O)CC(O)(COC=O)C
Compound: TG(18:0/15:0/16:1(9Z))
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)C(=O)CCCCCCCCCCCCCC
Compound: TG(22:4(7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z)/o-18:0)
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: Thamnosin
SMILES: O(C1=C(C2C(CCC(=C2)C)(C)/C=C/C3=C(OC)C=C4OC(=O)C=CC4=C3)C=C5C(OC(=O)C=C5)=C1)C
Compound: Threoninyl-Gamma-glutamate
SMILES: OC(C(N)C(=O)NC(=O)CCC(N)C(O)=O)C
Compound: Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide]
SMILES: O(C1C(O)C(O)C(OC1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(OC)=C(O)C(OC)=C4)C(O)=O)C5OC(C(O)C(O)C5OC(=O)/C=C/C6=CC(OC)=C(O)C(OC)=C6)C(O)=O
Compound: Tricosanoylglycine
SMILES: O=C(NCC(O)=O)CCCCCCCCCCCCCCCCCCCCCC
Compound: avicholate
SMILES: [H][C@@]12C[C@@H](O)[C@]([H])([C@H](C)CCC([O-])=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])C[C@H](O)CC[C@]12C
Compound: L-lanthionine dizwitterion
SMILES: [NH3+][C@@H](CSC[C@H]([NH3+])C([O-])=O)C([O-])=O
Compound: L-homolanthionine dizwitterion
SMILES: [NH3+][C@@H](CCSCC[C@H]([NH3+])C([O-])=O)C([O-])=O
Compound: oncrasin-1
SMILES: [H]C(=O)C1=CN(CC2=CC=C(Cl)C=C2)C2=CC=CC=C12
Compound: etiocholan-3alpha-ol-17-one 3-O-(beta-D-glucuronide)(1-)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H])(CCC4=O)[H])C)[H])C
Compound: etiocholan-3alpha-ol-17-one 3-O-(3-sulfo-beta-D-glucuronide)(2-)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)OS([O-])(=O)=O)O)C([O-])=O)[H])[H])(CCC4=O)[H])C)[H])C
Compound: sotorasib
SMILES: CC(C)C1=NC=CC(C)=C1N1C(=O)N=C(N2CCN(C[C@@H]2C)C(=O)C=C)C2=C1N=C(C(F)=C2)C1=C(F)C=CC=C1O
Compound: 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid
SMILES: [H]C(=CC(=O)c1ccccc1)C=C(O)C(O)=O
Compound: Butynoate
SMILES: [O-]C(=O)C#CC
Compound: Galabiosylceramide (d18:1/16:0)
SMILES: O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)OCC(NC(=O)CCCCCCCCCCCCCCC)C(O)/C=C\CCCCCCCCCCCCC)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO
Compound: 1-Pyrrolidinecarboxaldehyde
SMILES: O=CN1CCCC1
Compound: Galbeta-Cer(d18:1/22:0)
SMILES: O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)CO
Compound: 4-Vinylaniline
SMILES: NC1=CC=C(C=C1)C=C
Compound: Hexadecenylsuccinicacid
SMILES: OC(=O)C(C=CCCCCCCCCCCCCCC)CC(O)=O
Compound: Lactoylcysteine
SMILES: SC[C@H](NC(=O)C(O)C)C(O)=O
Compound: Leucyl-Threonine
SMILES: OC(C(NC(=O)C(N)CC(C)C)C(O)=O)C
Compound: Nonadecenoicacid
SMILES: OC(=O)C=CCCCCCCCCCCCCCCCC
Compound: Octadecanoyloxamide
SMILES: O=C(NC(=O)C(=O)N)CCCCCCCCCCCCCCCCC
Compound: thymine
SMILES: Cc1c[nH]c(=O)[nH]c1=O
Compound: 2-Octadecoxyethyl octadecanoate
SMILES: O(CCCCCCCCCCCCCCCCCC)CCOC(=O)CCCCCCCCCCCCCCCCC
Compound: Oxo-octadecadienoic acid
SMILES: O=C(CCCCCCCCCCCC)C=CC=CC(O)=O
Compound: Valyl-Hydroxyproline
SMILES: OC1CC(N(C1)C(=O)C(N)C(C)C)C(O)=O
Compound: N-Methylcalystegine B2
SMILES: O[C@]12N([C@](CC1)([C@H](O)[C@@H](O)[C@@H]2O)[H])C
Compound: N-lactoyl-Valine
SMILES: OC(=O)C(NC(=O)[C@@H](O)C)C(C)C
Compound: Cyclomillinol
SMILES: O1C(C(C2=C1C=C3OCC(CC3=C2)C4=C(O)C=C(O)C=C4)(C)C)C
Compound: Broussinol
SMILES: O1[C@@H]([C@@H](O)CC2=C1C=C(O)C=C2)C3=CC(=C(O)C=C3)CC=C(C)C
Compound: (+)-Acutifolin A
SMILES: O[C@]12CC[C@H]([C@@](C1=O)(CC=C(C)C)C(=O)C=C2)C3=CC=C(O)C=C3
Compound: 2',4',6'-Trihydroxy-3'-prenyldihydrochalcone
SMILES: OC=1C(C(=O)CCC2=CC=CC=C2)=C(O)C=C(O)C1CC=C(C)C
Compound: 2',6'-Dihydroxy-4'-prenyloxydihydrochalcone
SMILES: O(C1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1)CC=C(C)C
Compound: Isopropenylacetic acid
SMILES: OC(=O)CC(C)=C
Compound: Lentialexin
SMILES: OCCC#CC#CC=C
Compound: (R)-Boschniakine
SMILES: O=CC=1C=2CCC(C2C=NC1)C
Compound: Nitenin
SMILES: O1[C@@H](CCC2=C1C(CCC(O)(C)C)=C(OC)C=C2OC)C3=CC=CC=C3
Compound: 3-Isoxazolidinone
SMILES: O1NC(=O)CC1
Compound: 5,7-Dihydroxyflavone 7-benzoate
SMILES: O1C=2C(=C(O)C=C(OC(=O)C3=CC=CC=C3)C2)C(=O)C=C1C4=CC=CC=C4
Compound: Domesticine
SMILES: OC=1C2=C3[C@@](N(CCC3=CC1OC)C)(CC=4C2=CC=5OCOC5C4)[H]
Compound: Histidinyl-Asparagine
SMILES: O=C(NC(CC(=O)N)C(O)=O)C(N)CC=1NC=NC1
Compound: 1,1-Diethoxypentane
SMILES: O(C(OCC)CCCC)CC
Compound: 1,1-Dimethoxyheptane
SMILES: O(C(OC)CCCCCC)C
Compound: calcitriol
SMILES: [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCCC(C)(C)O
Compound: 3-Methylsalicylate
SMILES: [O-]C1=C(C=CC=C1C(O)=O)C
Compound: Isorhynchospermin
SMILES: O1C=2C(=C(O)C(CC=C(C)C)=C(OC)C2)C(=O)C(O)=C1C3=CC(O)=C(OC)C=C3
Compound: Rhynchospermin
SMILES: O1C=2C(CC=C(C)C)=C(OC)C=C(O)C2C(=O)C(O)=C1C3=CC(O)=C(OC)C=C3
Compound: 5,7-Dihydroxy-3,6-dimethoxy-4'-prenyloxyflavone
SMILES: O1C2=C(C(=O)C(OC)=C1C3=CC=C(OCC=C(C)C)C=C3)C(O)=C(OC)C(O)=C2
Compound: 5,3',4'-Trihydroxy-3,7-dimethoxy-6-prenylflavone
SMILES: O1C=2C(=C(O)C(CC=C(C)C)=C(OC)C2)C(=O)C(OC)=C1C3=CC(O)=C(O)C=C3
Compound: Hoslunddiol
SMILES: O1[C@](C[C@@H](O)[C@H](O)C1C)(C=2C(O)=C3C(OC(=CC3=O)C4=CC=CC=C4)=CC2OC)[H]
Compound: 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-7-[(3-methyl-2-butenyl)oxy]-4H-1-benzopyran-4-one
SMILES: O1C=2C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C=C3)=C(O)C=C(OCC=C(C)C)C2
Compound: 5,7-Dihydroxy-3-methoxy-2-[3-methoxy-4-[(3-methyl-2-butenyl)oxy]phenyl]-4H-1-benzopyran-4-one
SMILES: O1C(C2=CC(OC)=C(OCC=C(C)C)C=C2)=C(OC)C(=O)C=3C1=CC(O)=CC3O
Compound: 5,4'-Dihydroxy-3,3'-dimethoxy-7-prenyloxyflavone
SMILES: O1C=2C(C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3)=C(O)C=C(OCC=C(C)C)C2
Compound: Viridiflorin
SMILES: O1C2=C(C(O)=C(CC=C(C)C)C(O)=C2)C(=O)C(C=3C(OC)=CC(O)=C(OC)C3)=C1
Compound: 2'-Hydroxypiscerythrinetin
SMILES: O1C=2C(C(=O)C(C=3C(O)=C(CC=C(C)C)C(OC)=C(OC)C3)=C1)=C(O)C=C(O)C2
Compound: Gnaphaliin 7-epoxymethylbutyl ether
SMILES: O1C(C1COC2=C(OC)C=3OC(=C(OC)C(=O)C3C(O)=C2)C4=CC=CC=C4)(C)C
Compound: 6-Prenylherbacetin 3,8-dimethyl ether
SMILES: O1C2=C(C(O)=C(CC=C(C)C)C(O)=C2OC)C(=O)C(OC)=C1C3=CC=C(O)C=C3
Compound: 5,7-Dihydroxy-3,8-dimethoxy-4'-prenyloxyflavone
SMILES: O1C2=C(C(=O)C(OC)=C1C3=CC=C(OCC=C(C)C)C=C3)C(O)=CC(O)=C2OC
Compound: Baohuosu
SMILES: O1C2=C(CC=C(C)C)C(O)=CC(O)=C2C(=O)C=C1C3=CC(OC)=C(O)C(OC)=C3
Compound: 3'-Angeloyloxy-4',6'-dihydroxy-2',5'-dimethoxychalcone
SMILES: O(C1=C(OC)C(=C(O)C(OC)=C1O)C(=O)/C=C/C2=CC=CC=C2)C(=O)/C(/C)=C\C
Compound: Artoindonesianin R
SMILES: O1C(=C(CC=C(C)C)C(=O)C=2C1=CC(O)=CC2O)C=3C(OC)=CC(OC)=C(O)C3
Compound: Artoindonesianin Q
SMILES: O1C(=C(CC=C(C)C)C(=O)C=2C1=CC(OC)=CC2O)C=3C(O)=CC(OC)=C(O)C3
Compound: 5-O-Methyllatifolin
SMILES: O(C=1C([C@@H](C=2C(O)=CC=CC2)C=C)=CC(OC)=C(OC)C1)C
Compound: 4'-Hydroxy-5,7-dimethoxy-8-methylflavan
SMILES: O1[C@@H](CCC=2C1=C(C(OC)=CC2OC)C)C3=CC=C(O)C=C3
Compound: 7-methylguanosine 5'-phosphate(1+)
SMILES: C[n+]1cn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12
Compound: 5,7,4'-Trimethoxyflavan
SMILES: O1C(CCC2=C1C=C(OC)C=C2OC)C3=CC=C(OC)C=C3
Compound: 3alpha,4,5,7alpha-Tetrahydro-5-hydroxy-1H-isoindole-1,3(2H)-dione
SMILES: OC1CC2C(C=C1)C(=O)NC2=O
Compound: 3alpha,4,7,7alpha-Tetrahydro-4-hydroxy-1H-isoindole-1,3(2H)-dione
SMILES: OC1C2C(CC=C1)C(=O)NC2=O
Compound: Alkaloid A6
SMILES: ClCC(C1OC2=C(C1)C=3N(C=4C(C(=O)C3C(O)=C2)=CC=CC4)C)=C
Compound: 2,5-Dihydro-2,4-dimethyloxazole
SMILES: O1C(N=C(C1)C)C
Compound: 2-Methylbenzenethiol
SMILES: SC=1C(=CC=CC1)C
Compound: Isobutylparaben
SMILES: O(CC(C)C)C(=O)C1=CC=C(O)C=C1
Compound: Coleone P
SMILES: O([C@@H]1[C@]2([C@H](C2)C)C(=O)C3=C([C@@]4(C(C(CCC4)(C)C)[C@H](O)[C@H]3O)C)C1=O)C(=O)C
Compound: PC(22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)([O-])=O
Compound: PC(22:5(7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([O-])=O
Compound: PC(22:5(7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([O-])=O
Compound: PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([O-])=O
Compound: PC(22:5(4Z,7Z,10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)([O-])=O
Compound: PC(22:5(4Z,7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)([O-])=O
Compound: PE(15:0/16:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PE(16:1(9Z)/15:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)(OCCN)(O)=O
Compound: DG(14:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCC/C=C\CCCC)C[C@@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: DG(14:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)
SMILES: O(C(=O)CCCCCCC/C=C\CCCC)C[C@@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO
Compound: DG(16:1n7/0:0/20:5n3)
SMILES: O(C(=O)CCCCC/C=C\CCCCCCCC)C[C@@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: DG(16:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCC/C=C\CCCCCC)C[C@@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: methyl-CoM
SMILES: CSCCS(O)(=O)=O
Compound: DG(14:1n5/0:0/22:5n6)
SMILES: O(C(=O)CCC/C=C\CCCCCCCC)C[C@@H](O)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: DG(14:1n5/0:0/22:5n3)
SMILES: O(C(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C[C@H](O)COC(=O)CCC/C=C\CCCCCCCC
Compound: DG(18:3n6/0:0/18:3n6)
SMILES: O(CC(O)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)C(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
Compound: DG(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z)/0:0)
SMILES: O([C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO)C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: DG(18:3(9Z,12Z,15Z)/18:3(6Z,9Z,12Z)/0:0)
SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)C[C@@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)CO
Compound: DG(18:3(6Z,9Z,12Z)/18:3(9Z,12Z,15Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)CO
Compound: DG(18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z)/0:0)
SMILES: O([C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)CO)C(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
Compound: DG(18:2(9Z,12Z)/18:4(6Z,9Z,12Z,15Z)/0:0)
SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C[C@@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: DG(18:3n6/0:0/18:3n3)
SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)C[C@H](O)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
Compound: DG(18:4(6Z,9Z,12Z,15Z)/18:2(9Z,12Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: 2,3-dihydroxyindole
SMILES: Oc1[nH]c2ccccc2c1O
Compound: DG(20:5(5Z,8Z,11Z,14Z,17Z)/16:1(9Z)/0:0)
SMILES: O(C(=O)CCCCCCC/C=C\CCCCCC)[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: DG(22:5(4Z,7Z,10Z,13Z,16Z)/14:1(9Z)/0:0)
SMILES: O(C(=O)CCCCCCC/C=C\CCCC)[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO
Compound: DG(22:5(7Z,10Z,13Z,16Z,19Z)/14:1(9Z)/0:0)
SMILES: O(C(=O)CCCCCCC/C=C\CCCC)[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: PA(12:0/19:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC)(O)(O)=O
Compound: PA(13:0/18:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC)(O)(O)=O
Compound: PA(14:0/17:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)(O)(O)=O
Compound: PA(18:0/13:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: PA(15:0/16:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)(O)(O)=O
Compound: PA(16:0/15:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(O)(O)=O
Compound: PA(19:0/12:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: PC(12:0/16:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCC)([O-])=O
Compound: PC(13:0/15:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CCCCCCCCCCCC)([O-])=O
Compound: PC(15:1(9Z)/13:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCC)([O-])=O
Compound: PC(16:1(9Z)/12:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)([O-])=O
Compound: PE(16:1(11Z)/15:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCC)(OCCN)(O)=O
Compound: PE(16:1(5Z)/15:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCC/C=C\CCCCCCCCCC)(OCCN)(O)=O
Compound: PE(12:0/19:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCCCCCC)(OCCN)(O)=O
Compound: PE(13:0/18:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCC)(OCCN)(O)=O
Compound: PE(17:0/14:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PE(18:1(9Z)/13:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: 7,8-diaminononanoate
SMILES: CC(N)C(N)CCCCCC([O-])=O
Compound: PE(19:1(9Z)/12:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(OCCN)(O)=O
Compound: PE(15:1(9Z)/16:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCC)(OCCN)(O)=O
Compound: PE(14:1(9Z)/17:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCC)(OCCN)(O)=O
Compound: PE(14:0/17:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PE(17:1(9Z)/14:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC)(OCCN)(O)=O
Compound: PE(16:0/15:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: 6-Chlorocatechin
SMILES: ClC1=C(O)C=2CC(O)C(OC2C=C1O)C3=CC(O)=C(O)C=C3
Compound: Haginin C
SMILES: O1CC(C2=C(O)C(OC)=C(O)C=C2)=CC3=C1C=C(O)C=C3
Compound: Sepiol
SMILES: O1CC(C2=C(O)C(O)=C(OC)C=C2)=CC3=C1C=C(O)C=C3
Compound: Desmocarpin
SMILES: O1C2C(C3=C1C=C(O)C=C3)COC=4C2=C(O)C=C(OC)C4
Compound: Nissicarpin
SMILES: O1C2C(C=3C1=CC(OC)=CC3O)COC4=C2C=CC(O)=C4
Compound: Vesticarpan
SMILES: O1C2C(C3=C1C(O)=C(OC)C=C3)COC4=C2C=CC(O)=C4
Compound: 5,8-Dihydroxy-7-methoxyflavanone
SMILES: O1C(CC(=O)C2=C1C(O)=C(OC)C=C2O)C3=CC=CC=C3
Compound: Naringenin 5-methyl ether
SMILES: O1C(CC(=O)C2=C1C=C(O)C=C2OC)C3=CC=C(O)C=C3
Compound: Pterofuran
SMILES: O1C(C2=C(OC)C(O)=C(OC)C=C2)=CC3=C1C=C(O)C=C3
Compound: Isopterofuran
SMILES: O1C(C2=C(OC)C(OC)=C(O)C=C2)=CC3=C1C=C(O)C=C3
Compound: Peltogynan
SMILES: O1[C@@]2([C@](OC3=C(C2)C=CC(O)=C3)(C=4C(C1)=CC(O)=C(O)C4)[H])[H]
Compound: 5,6-Dihydroxy-4'-methoxyflavanone
SMILES: O1C(CC(=O)C2=C1C=CC(O)=C2O)C3=CC=C(OC)C=C3
Compound: Dihydroechioidinin
SMILES: O1[C@@](CC(=O)C=2C1=CC(OC)=CC2O)(C=3C(O)=CC=CC3)[H]
Compound: Poriol
SMILES: O1C(CC(=O)C2=C1C=C(O)C(=C2O)C)C3=CC=C(O)C=C3
Compound: 3-Methylnaringenin
SMILES: O1C(C(C(=O)C=2C1=CC(O)=CC2O)C)C3=CC=C(O)C=C3
Compound: 2',4',6'-Trihydroxy-4-methoxychalcone
SMILES: OC1=C(C(O)=CC(O)=C1)C(=O)\C=C\C2=CC=C(OC)C=C2
Compound: 2,2',4'-Trihydroxy-6'-methoxychalcone
SMILES: O(C=1C(=C(O)C=C(O)C1)C(=O)/C=C/C=2C(O)=CC=CC2)C
Compound: Homobutein
SMILES: O(C=1C=C(/C=C/C(=O)C2=C(O)C=C(O)C=C2)C=CC1O)C
Compound: 3,2',4'-Trihydroxy-4-methoxychalcone
SMILES: O(C1=C(O)C=C(C=C1)/C=C/C(=O)C2=C(O)C=C(O)C=C2)C
Compound: Calythropsin
SMILES: O(C1=CC(O)=C(C=C1)C(=O)\C=C\C2=CC(O)=C(O)C=C2)C
Compound: Kukulkanin B
SMILES: O(C=1C(O)=C(C=CC1O)C(=O)/C=C/C2=CC=C(O)C=C2)C
Compound: Linderone
SMILES: O(C=1C(O)=C(C(=O)C1OC)C(=O)/C=C/C2=CC=CC=C2)C
Compound: 2',4'-Dihydroxy-3,4-methylenedioxydihydrochalcone
SMILES: O1C=2C=C(CCC(=O)C3=C(O)C=C(O)C=C3)C=CC2OC1
Compound: 2',6',beta-Trihydroxy-4'-methoxychalcone
SMILES: O(C1=CC(O)=C(C(=O)CC(=O)C2=CC=CC=C2)C(O)=C1)C
Compound: 2',4',beta-Trihydroxy-6'-methoxychalcone
SMILES: O(C=1C(C(=O)CC(=O)C2=CC=CC=C2)=C(O)C=C(O)C1)C
Compound: Neosakuranetin
SMILES: O(C1=CC(O)=C(C(O)=C1)C(=O)/C=C/C2=CC=C(O)C=C2)C
Compound: Helichrysetin
SMILES: O(C=1C(=C(O)C=C(O)C1)C(=O)/C=C/C2=CC=C(O)C=C2)C
Compound: Laxiflorin
SMILES: O1[C@@H](CC(=O)C=2C1=C(C(O)=C(C2O)CCO)CC=C(C)C)C3=CC(OC)=C(O)C=C3
Compound: Matteucinol 7-O-glucoside
SMILES: O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(C=3OC(CC(=O)C3C(O)=C2C)C4=CC=C(OC)C=C4)C)CO
Compound: Dehydropachyrrhizone
SMILES: O1C2=C(C=3C(OC2)=CC=4OCOC4C3)C(=O)C5=C1C(OC)=C6OC=CC6=C5
Compound: Dryopteric acid
SMILES: O1[C@@H]([C@H](O)[C@H](C=2C1=CC(O)=CC2O)CC(O)=O)C3=CC(O)=C(O)C=C3
Compound: S-(Allylthio)-L-cysteine
SMILES: S(SCC=C)CC(N)C(O)=O
Compound: 1,4-Benzodioxin-2(3H)-one
SMILES: O1C=2C(OC(=O)C1)=CC=CC2
Compound: 4-Hydroxyphthalide
SMILES: O1CC2=C(C1=O)C=CC=C2O
Compound: 4-Hydroxy-2H-pyran-3-carboxaldehyde
SMILES: O1C/C(/C(=O)C=C1)=C/O
Compound: (Z)-Tamarindienal
SMILES: O=C(/C=C/C(=O)C=O)C
Compound: N-Lactoyl ethanolamine phosphate
SMILES: P(OCCNC(=O)C(O)C)(O)(O)=O
Compound: Calystegine B5
SMILES: O[C@]12N[C@](C[C@@H]1O)([C@@H](O)C[C@H]2O)[H]
Compound: Neoilludin A
SMILES: O[C@@]1(C2(CC2)[C@@](O)(C(=O)C3=C1[C@@H](O)[C@@]([C@H]3O)(CO)C)C)C
Compound: PE(18:1(11Z)/14:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC)(OCCN)(O)=O
Compound: PE(14:0/18:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PE(14:1(9Z)/18:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCC)(OCCN)(O)=O
Compound: PE(18:0/14:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PE(16:1(9Z)/16:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)(OCCN)(O)=O
Compound: 2-phospho-D-glyceric acid
SMILES: OC[C@@H](OP(O)(O)=O)C(O)=O
Compound: DG(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCCCCCCCCC)C[C@@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: DG(15:0/0:0/22:6n3)
SMILES: O(C(=O)CCCCCCCCCCCCCC)C[C@@H](O)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: DG(18:2n6/0:0/18:4n3)
SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\CCCCCC)C[C@@H](O)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: DG(20:2n6/0:0/18:4n3)
SMILES: O(C(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)C[C@@H](O)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: PC(15:0/14:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCCC)([O-])=O
Compound: DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/15:0/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCCC)[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: DG(15:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCC/C=C\CCCCC)C[C@@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: PA(15:0/17:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)(O)(O)=O
Compound: PA(13:0/19:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC)(O)(O)=O
Compound: PA(14:0/18:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)(O)(O)=O
Compound: 4-aminobenzoate
SMILES: Nc1ccc(cc1)C([O-])=O
Compound: PA(12:0/20:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC)(O)(O)=O
Compound: DG(17:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCC/C=C\CCCCCCC)C[C@@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: DG(17:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\CCCC)C[C@@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO
Compound: 2-methoxy-12-methyloctadec-17-en-5-ynoyl anhydride
SMILES: O(C(CCC#CCCCCCC(CCCCC=C)C)C(OC(=O)C(OC)CCC#CCCCCCC(CCCCC=C)C)=O)C
Compound: PA(19:0/13:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: PA(17:0/15:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC)(O)(O)=O
Compound: PC(18:0/11:1(10E))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCC=C)COC(=O)CCCCCCCCCCCCCCCCC)([O-])=O
Compound: PC(12:0/17:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCCCCCC)([O-])=O
Compound: PC(14:0/15:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CCCCCCCCCCCCC)([O-])=O
Compound: PC(13:0/16:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCC)([O-])=O
Compound: PC(17:1(9Z)/12:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC)([O-])=O
Compound: PC(15:1(9Z)/14:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCC)([O-])=O
Compound: PC(16:1(9Z)/13:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)([O-])=O
Compound: PE(12:0/20:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC)(OCCN)(O)=O
Compound: PE(13:0/19:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCCCCCCC)(OCCN)(O)=O
Compound: PE(19:1(9Z)/13:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(OCCN)(O)=O
Compound: PE(15:1(9Z)/17:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCC)(OCCN)(O)=O
Compound: PE(15:0/17:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PE(17:0/15:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PE(17:1(9Z)/15:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC)(OCCN)(O)=O
Compound: (3S)-3-hydroxy-L-aspartate(2-)
SMILES: N[C@@H]([C@H](O)C([O-])=O)C([O-])=O
Compound: PE(20:1(11Z)/12:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: 3-methyl-tridecanedioic acid
SMILES: OC(=O)CC(CCCCCCCCCC(O)=O)C
Compound: 4-methyl-tridecanedioic acid
SMILES: OC(=O)CCC(CCCCCCCCC(O)=O)C
Compound: alpha-D-Hexose 6-phosphate
SMILES: P(OCC1O[C@H](O)C(O)C(O)C1O)(O)(O)=O
Compound: Buntansin A
SMILES: O1C=2C(=CC(=C(OC)C2)C(O)=O)C=CC1=O
Compound: 8-Methoxy-6,7-methylenedioxycoumarin
SMILES: O1C2=C(OC1)C=C3C(OC(=O)C=C3)=C2OC
Compound: Dracunculin
SMILES: O1C=2C(OC1)=C(OC)C=C3C2OC(=O)C=C3
Compound: 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid
SMILES: O1C=2C(=C(C=C(O)C2)C(O)=O)C(=O)C=C1C
Compound: 3,5,5-Trimethyl-1-hexanol
SMILES: OCCC(CC(C)(C)C)C
Compound: Diisobutylcarbinol
SMILES: OC(CC(C)C)CC(C)C
Compound: 7,8-dihydropteroate
SMILES: Nc1nc2NCC(CNc3ccc(cc3)C([O-])=O)=Nc2c(=O)[nH]1
Compound: Nonan-2R-ol
SMILES: O[C@@H](CCCCCCC)C
Compound: Nonan-2S-ol
SMILES: O[C@H](CCCCCCC)C
Compound: 3R-Methyloctan-4R-ol
SMILES: O[C@@H]([C@@H](CC)C)CCCC
Compound: 3S-Methyloctan-4S-ol
SMILES: O[C@H]([C@H](CC)C)CCCC
Compound: 2-Methyloctan-4R-ol
SMILES: O[C@@H](CC(C)C)CCCC
Compound: 4S,5S-cruentol
SMILES: O[C@H]([C@H](CCC)C)CCC
Compound: 2-Methyloctan-4S-ol
SMILES: O[C@H](CC(C)C)CCCC
Compound: 6-Methyloctan-3-ol
SMILES: OC(CCC(CC)C)CC
Compound: 4-Methyloctan-1-ol
SMILES: OCCCC(CCCC)C
Compound: PC(O-2:0/2:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)C)COCC)([O-])=O
Compound: biphenyl-4-amine
SMILES: Nc1ccc(cc1)-c1ccccc1
Compound: indoxyl
SMILES: Oc1c[nH]c2ccccc12
Compound: PC(0:0/4:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCC)CO)([O-])=O
Compound: Hydroxyprolyl-Threonine
SMILES: OC1CC(NC1)C(=O)NC(C(O)C)C(O)=O
Compound: L-N-(3-Carboxypropyl)glutamine
SMILES: O=C(NCCCC(O)=O)CCC(N)C(O)=O
Compound: Melibiulose
SMILES: O1[C@@H]([C@@H](O)[C@H](O)C1(O)CO)CO[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO
Compound: 1,1-dimethoxyethane
SMILES: COC(C)OC
Compound: 3,4,7-Trihydroxy-5,4'-dimethoxy-6,8-dimethylflavan
SMILES: O1[C@@H]([C@@H](O)[C@@H](O)C2=C1C(=C(O)C(=C2OC)C)C)C3=CC=C(OC)C=C3
Compound: Dihydrokanakugiol
SMILES: O(C=1C(C(=O)CCC2=CC=CC=C2)=C(O)C(OC)=C(OC)C1OC)C
Compound: 4S-aminopentanoic acid
SMILES: OC(=O)CC[C@@H](N)C
Compound: 4-amino-pentanoic acid
SMILES: OC(=O)CCC(N)C
Compound: 4R-aminopentanoic acid
SMILES: OC(=O)CC[C@H](N)C
Compound: Hydroxyprolyl-Alanine
SMILES: OC1CC(NC1)C(=O)NC(C)C(O)=O
Compound: GGlu-Pro
SMILES: O=C(N1[C@@H](CCC1)C(O)=O)CC[C@H](N)C(O)=O
Compound: Alanyl-Hydroxyproline
SMILES: OC1CC(N(C1)C(=O)C(N)C)C(O)=O
Compound: 2-Hydroxyundecanoate
SMILES: OC(CCCCCCCCC)C(O)=O
Compound: DG(20:0/0:0/22:6n3)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)C[C@@H](O)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: DG(22:1n9/0:0/20:5n3)
SMILES: O(C(=O)CCCCCCCCCCC/C=C\CCCCCCCC)C[C@@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: DG(20:1n9/0:0/22:5n6)
SMILES: O(C(=O)CCCCCCCCC/C=C\CCCCCCCC)C[C@@H](O)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: DG(20:1n9/0:0/22:5n3)
SMILES: O(C(=O)CCCCCCCCC/C=C\CCCCCCCC)C[C@@H](O)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: DG(20:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)
SMILES: O(C(=O)CCCCCCCCC/C=C\CCCCCCCC)C[C@@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO
Compound: DG(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)C[C@@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO
Compound: trypanothione
SMILES: N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O)C(O)=O
Compound: DG(20:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCCCC/C=C\CCCCCCCC)C[C@@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: DG(20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: DG(22:2n6/0:0/20:4n3)
SMILES: O(C(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)C[C@@H](O)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: DG(20:4n6/0:0/22:2n6)
SMILES: O(C(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)C[C@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: DG(20:4(5Z,8Z,11Z,14Z)/22:2(13Z,16Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO
Compound: DG(20:4(8Z,11Z,14Z,17Z)/22:2(13Z,16Z)/0:0)
SMILES: O(C(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: DG(22:1(13Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
SMILES: O(C(=O)CCCCCCCCCCC/C=C\CCCCCCCC)C[C@@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: DG(22:4(7Z,10Z,13Z,16Z)/20:2(11Z,14Z)/0:0)
SMILES: O(C(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO
Compound: DG(22:2(13Z,16Z)/20:4(8Z,11Z,14Z,17Z)/0:0)
SMILES: O(C(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)C[C@@H](OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: DG(22:2(13Z,16Z)/20:4(5Z,8Z,11Z,14Z)/0:0)
SMILES: O(C(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)C[C@@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO
Compound: DG(20:5(5Z,8Z,11Z,14Z,17Z)/22:1(13Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCCCCCC/C=C\CCCCCCCC)[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: DG(22:5(4Z,7Z,10Z,13Z,16Z)/20:1(11Z)/0:0)
SMILES: O(C(=O)CCCCCCCCC/C=C\CCCCCCCC)[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO
Compound: DG(22:5(7Z,10Z,13Z,16Z,19Z)/20:1(11Z)/0:0)
SMILES: O(C(=O)CCCCCCCCC/C=C\CCCCCCCC)[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:0/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: PA(16:0/21:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(O)(O)=O
Compound: PA(15:0/22:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)(O)(O)=O
Compound: PA(20:0/17:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: PA(21:0/16:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: PA(18:0/19:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: PA(17:0/20:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC)(O)(O)=O
Compound: 2-amino-3-oxobutanoic acid
SMILES: CC(=O)C(N)C(O)=O
Compound: DG(20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)CO
Compound: PC(22:1(11Z)/12:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)([O-])=O
Compound: PA(22:0/15:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: PA(19:0/18:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: PE(22:1(11Z)/15:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)(OCCN)(O)=O
Compound: PE(22:0/15:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PC(16:0/18:1(6Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCC/C=C\CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)([O-])=O
Compound: PC(16:0/18:1(6E))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCC\C=C\CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)([O-])=O
Compound: PC(16:0/18:1(9E))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)([O-])=O
Compound: PC(12:0/22:1(11Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCCCC)([O-])=O
Compound: 1D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol
SMILES: NC(=N)N[C@H]1[C@H](O)[C@@H](O)[C@H](O)C(=O)[C@@H]1O
Compound: PC(17:1(9Z)/17:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC)([O-])=O
Compound: 1-Heptadecanoyl-2-(9Z-heptadecenoyl)-glycero-3-phosphocholine
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCCCCCCCCCCC)([O-])=O
Compound: PC(15:0/19:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)([O-])=O
Compound: PC(15:1(9Z)/19:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCC)([O-])=O
Compound: PE(18:1(9Z)/19:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: PE(18:0/19:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PE(19:0/18:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PE(15:0/22:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PE(16:1(9Z)/21:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)(OCCN)(O)=O
Compound: PE(17:0/20:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: (S)-naringenin
SMILES: Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1
Compound: PE(17:1(9Z)/20:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC)(OCCN)(O)=O
Compound: PE(15:1(9Z)/22:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCC)(OCCN)(O)=O
Compound: PC(19:1(9Z)/15:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC)([O-])=O
Compound: PC(19:0/15:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCC)([O-])=O
Compound: PE(19:1(9Z)/18:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(OCCN)(O)=O
Compound: PE(20:1(11Z)/17:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: PE(21:0/16:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: Acetaldehyde diisoamyl acetal
SMILES: O(CCC(C)C)C(OCCC(C)C)C
Compound: 1,1-Dimethoxydecane
SMILES: O(C(OC)CCCCCCCCC)C
Compound: 1,1-Dihexyloxyethane
SMILES: O(CCCCCC)C(OCCCCCC)C
Compound: p-cresol
SMILES: Cc1ccc(O)cc1
Compound: 2,2,9,9-tetramethyl-undecan-1,10-diol
SMILES: OCC(CCCCCCCC(O)(C)C)(C)C
Compound: MG(18:1(11E)/0:0/0:0)[rac]
SMILES: O(C(=O)CCCCCCCCC/C=C/CCCCCC)CC(O)CO
Compound: 3b,8b-Dihydroxy-6b-(3-chloro-2-hydroxy-2-methylbutanoyloxy)-7(11)-eremophilen-12,8-olide
SMILES: ClC(C(O)(C(OC1C2(C(CC3(OC(=O)C(=C13)C)O)CCC(O)C2C)C)=O)C)C
Compound: PS(12:0/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: methyl 6,8-epidioxy-5,15-dihydroperoxy-9,11,13-eicosatrienoate
SMILES: O1OC(CC1C(OO)CCCC(OC)=O)/C=C/C=C/C=C/C(OO)CCCCC
Compound: Glycerol 1-hexadecanoate
SMILES: OC(=O)CCCCCCCCCCCCCCC.OC(CO)CO
Compound: 2-Acetyl-3-methylfuran
SMILES: O1C(=C(C=C1)C)C(=O)C
Compound: 4,6-Heptadiyne-1,3-diol
SMILES: OC(CCO)C#CC#C
Compound: 1-(2-Furanyl)-1-propanone
SMILES: O1C(C(=O)CC)=CC=C1
Compound: 1-(2-Furanyl)-2-propanone
SMILES: O1C(CC(=O)C)=CC=C1
Compound: (E)-3-(2-Hydroxyphenyl)-2-propenal
SMILES: OC=1C(=CC=CC1)/C=C/C=O
Compound: Di-2-furanylmethane
SMILES: O1C(CC=2OC=CC2)=CC=C1
Compound: Litebamine
SMILES: O(C1=C2C(=C3C(CN(CC3)C)=C1O)C=CC=4C2=CC(OC)=C(O)C4)C
Compound: N-Methoxycarbonyl-N-nornuciferine
SMILES: O(C=1C2=C3C(N(CCC3=CC1OC)C(OC)=O)CC=4C2=CC=CC4)C
Compound: Diacetylspermine
SMILES: Cl.Cl.O=C(NCCCNCCCCNCCCNC(=O)C)C
Compound: Histidinyl-Glutamine
SMILES: O=C(NC(CCC(=O)N)C(O)=O)C(N)CC=1NC=NC1
Compound: (S,S)-Np-Histidinylalanine
SMILES: OC(=O)C(N)CN1C(CC(N)C(O)=O)=CN=C1
Compound: Serinyl-Histidine
SMILES: O=C(NC(CC=1NC=NC1)C(O)=O)C(N)CO
Compound: DG(18:1n7/0:0/22:6n3)
SMILES: O(C(=O)CCCCCCCCC/C=C\CCCCCC)C[C@@H](O)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: DG(20:3n9/0:0/20:4n6)
SMILES: O(C[C@@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)C(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
Compound: DG(20:3n9/0:0/20:4n3)
SMILES: O(C(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)C[C@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
Compound: DG(18:1n9/0:0/22:6n3)
SMILES: O(C(=O)CCCCCCC/C=C\CCCCCCCC)C[C@@H](O)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: DG(18:3n6/0:0/22:4n6)
SMILES: O(C(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)C[C@H](O)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
Compound: DG(22:4n6/0:0/18:3n3)
SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)C[C@H](O)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: DG(20:3n6/0:0/20:4n6)
SMILES: O(C(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)C[C@@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: DG(20:3n6/0:0/20:4n3)
SMILES: O(C(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)C[C@@H](O)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: PA(13:0/22:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCCCCC)(O)(O)=O
Compound: PA(15:1(9Z)/20:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCC)(O)(O)=O
Compound: PA(16:0/19:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(O)(O)=O
Compound: PA(14:1(9Z)/21:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCC)(O)(O)=O
Compound: PA(15:0/20:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCC)(O)(O)=O
Compound: PA(19:0/16:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: PA(19:1(9Z)/16:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(O)(O)=O
Compound: PA(20:0/15:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: DG(18:4(6Z,9Z,12Z,15Z)/22:3(10Z,13Z,16Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: PA(21:0/14:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: PA(16:1(9Z)/19:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)(O)(O)=O
Compound: PA(17:1(9Z)/18:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC)(O)(O)=O
Compound: PA(18:0/17:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: PA(22:1(11Z)/13:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)(O)(O)=O
Compound: PE(22:2(13Z,16Z)/13:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: PC(14:0/18:2(11Z,14Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCC/C=C\C/C=C\CCC)COC(=O)CCCCCCCCCCCCC)([O-])=O
Compound: PC(12:0/20:2(11Z,14Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCC)([O-])=O
Compound: PC(17:1(9Z)/15:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC)([O-])=O
Compound: PC(17:2(9Z,12Z)/15:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCC)([O-])=O
Compound: PC(15:0/17:2(9Z,12Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CCCCCCCCCCCCCC)([O-])=O
Compound: PC(15:1(9Z)/17:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCC/C=C\CCCCC)([O-])=O
Compound: PE(18:1(9Z)/17:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: PE(18:2(9Z,12Z)/17:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: PE(17:2(9Z,12Z)/18:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCC)(OCCN)(O)=O
Compound: homocitric acid
SMILES: OC(=O)CCC(O)(CC(O)=O)C(O)=O
Compound: PE(18:0/17:2(9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PE(15:1(9Z)/20:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCC)(OCCN)(O)=O
Compound: PE(13:0/22:2(13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCC)(OCCN)(O)=O
Compound: PE(16:1(9Z)/19:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)(OCCN)(O)=O
Compound: PE(17:0/18:2(9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PE(19:1(9Z)/16:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(OCCN)(O)=O
Compound: PE(20:1(11Z)/15:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: PC(20:2(11Z,14Z)/12:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)([O-])=O
Compound: 16,16-dimethyl-PGA2
SMILES: O[C@@H](C(CCCC)(C)C)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(O)=O)C(=O)C=C1
Compound: PC(11:0/0:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)COC(=O)CCCCCCCCCC)([O-])=O
Compound: S-acetylcysteamine
SMILES: CC(=O)SCCN
Compound: Arachidonoyl-EA(d8)
SMILES: O=C(NCCO)CCC/C(=C(\C/C(=C(\C/C(=C(\C/C(=C(\CCCCC)/[2H])/[2H])/[2H])/[2H])/[2H])/[2H])/[2H])/[2H]
Compound: 2-Hydroxyhexadecanoylcarnitine
SMILES: O(C(C[N+](C)(C)C)CC([O-])=O)C(=O)C(O)CCCCCCCCCCCCCC
Compound: Deoxyeritadenine
SMILES: OC(CCN1C2=NC=NC(N)=C2N=C1)C(O)=O
Compound: 2,3,4,5,2',3',4',6'-Octamethoxychalcone
SMILES: O(C1=C(C(OC)=CC(OC)=C1OC)C(=O)\C=C\C=2C(OC)=C(OC)C(OC)=C(OC)C2)C
Compound: Secasterone
SMILES: O1[C@H]2C[C@@]3([C@@]4([C@]([C@]5([C@@]([C@](CC5)([C@@H]([C@@H](O)[C@H](O)[C@H](C(C)C)C)C)[H])(CC4)C)[H])(CC(=O)[C@]3(C[C@@H]12)[H])[H])[H])C
Compound: (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol
SMILES: OC12C3(C(O)(C(O)C=C1C4C(C(CC4)C(C)/C=C/C(C(C)C)C)(CC2)C)CC(O)CC3)C
Compound: 3,5,9-Trihydroxyergost-7-en-6-one
SMILES: OC12C3(C(O)(CC(O)CC3)C(=O)C=C2C4C(C(CC4)C(CCC(C(C)C)C)C)(CC1)C)C
Compound: KH 1049
SMILES: [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)C[C@H](O)C1=C)[C@@H](C)OCCCCC(C)(C)O
Compound: 2beta-methoxy-1alpha,25-dihydroxyvitamin D3
SMILES: OC(CCC[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)[C@@H](OC)[C@H](O)C3=C)[H])C)[H])C)(C)C
Compound: 1alpha-hydroxy-18-(4-hydroxy-4-methylpentyloxy)-23,24,25,26,27-pentanorvitamin D3 / 1alpha-hydroxy-18-(4-hydroxy-4-methylpentyloxy)-23,24,25,26,27-pentanorcholecalciferol
SMILES: O(C[C@@]12[C@H](CC[C@]1(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C(C)C)CCCC(O)(C)C
Compound: cyclohexanone
SMILES: O=C1CCCCC1
Compound: 1alpha,25-dihydroxy-26,27-dimethyl-20,21-didehydro-23-oxavitamin D3 / 1alpha,25-dihydroxy-26,27-dimethyl-20,21-didehydro-23-oxacholecalciferol
SMILES: O(C[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C)CC(O)(CC)CC
Compound: (20S)-1alpha,25-dihydroxy-20-methoxyvitamin D3 / (20S)-1alpha,25-dihydroxy-20-methoxycholecalciferol
SMILES: O([C@]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])(CCCC(O)(C)C)C)C
Compound: 1alpha,25-dihydroxy-24a,24b-dihomo-22-oxavitamin D3 / 1alpha,25-dihydroxy-24a,24b-dihomo-22-oxacholecalciferol
SMILES: O([C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C)CCCCC(O)(C)C
Compound: 1alpha,25-dihydroxy-24a,24b-dihomo-22-oxa-20-epivitamin D3 / 1alpha,25-dihydroxy-24a,24b-dihomo-22-oxa-20-epicholecalciferol
SMILES: O([C@@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C)CCCCC(O)(C)C
Compound: 1alpha,25-dihydroxy-26,27-dimethyl-22-oxavitamin D3 / 1alpha,25-dihydroxy-26,27-dimethyl-22-oxacholecalciferol
SMILES: O([C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C)CCC(O)(CC)CC
Compound: 1alpha,25-dihydroxy-24a,24b-dihomo-23-oxavitamin D3 / 1alpha,25-dihydroxy-24a,24b-dihomo-23-oxacholecalciferol
SMILES: O(C[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C)CCCC(O)(C)C
Compound: 1alpha,25-dihydroxy-24a,24b-dihomo-23-oxa-20-epivitamin D3 / 1alpha,25-dihydroxy-24a,24b-dihomo-23-oxa-20-epicholecalciferol
SMILES: O(C[C@@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C)CCCC(O)(C)C
Compound: (20S)-1alpha,20,25-trihydroxy-24a-homovitamin D3 / (20S)-1alpha,20,25-trihydroxy-24a-homocholecalciferol
SMILES: O[C@]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])(CCCCC(O)(C)C)C
Compound: (23R)-1alpha,23,25-trihydroxy-23-methylvitamin D3 / (23R)-1alpha,23,25-trihydroxy-23-methylcholecalciferol
SMILES: O[C@](C[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C)(CC(O)(C)C)C
Compound: (24R)-1alpha,24-dihydroxy-26,27-dimethyl-22-oxavitamin D3 / (24R)-1alpha,24-dihydroxy-26,27-dimethyl-22-oxacholecalciferol
SMILES: O([C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C)C[C@H](O)C(CC)CC
Compound: (24S)-1alpha,24-dihydroxy-26,27-dimethyl-22-oxavitamin D3 / (24S)-1alpha,24-dihydroxy-26,27-dimethyl-22-oxacholecalciferol
SMILES: O([C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C)C[C@@H](O)C(CC)CC
Compound: 1alpha,25-dihydroxy-11alpha-methoxyvitamin D3 / 1alpha,25-dihydroxy-11alpha-methoxycholecalciferol
SMILES: O([C@@H]1C[C@@]2([C@](CC[C@]2(/C(/C1)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])([C@@H](CCCC(O)(C)C)C)[H])C)C
Compound: 1alpha,25-dihydroxy-11alpha-(hydroxymethyl)vitamin D3 / 1alpha,25-dihydroxy-11alpha-(hydroxymethyl)cholecalciferol
SMILES: OC[C@@H]1C[C@@]2([C@](CC[C@]2(/C(/C1)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])([C@@H](CCCC(O)(C)C)C)[H])C
Compound: 1alpha,25-dihydroxy-11beta-methoxyvitamin D3 / 1alpha,25-dihydroxy-11beta-methoxycholecalciferol
SMILES: O([C@H]1C[C@@]2([C@](CC[C@]2(/C(/C1)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])([C@@H](CCCC(O)(C)C)C)[H])C)C
Compound: Stoloniferone K
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](C(C)C)C)C)[H])(C1)C)[H])(C[C@@H](O)[C@]4(O)[C@]2(C)C(=O)C=CC4)[H])[H]
Compound: Stoloniferone N
SMILES: O1[C@@]23[C@@]([C@@]4([C@]([C@]5([C@@]([C@](CC5)([C@@H](CC[C@@H](C(C)C)C)C)[H])(C[C@H]4O)C)[H])(C[C@@]12[H])[H])[H])(C(=O)C[C@H](O)C3)C
Compound: (20S,24S)-Thornasterol B
SMILES: O[C@@H]1[C@@]2([C@@](C=3[C@]([C@]4([C@@]([C@](CC4)([C@@](O)(CC(=O)[C@H](C(C)C)C)C)[H])(CC3)C)[H])(C1)[H])(CC[C@H](O)C2)C)[H]
Compound: 22R,23S-epoxy-5alpha-campest-9(11)-en-3beta,6alpha,20S-triol
SMILES: O1[C@@H]([C@](O)([C@@]2([C@@]3([C@]([C@]4(C([C@@]5([C@@]([C@@H](O)C4)(C[C@@H](O)CC5)[H])C)=CC3)[H])(CC2)[H])C)[H])C)[C@@H]1[C@H](C(C)C)C
Compound: 920S,24R)-Thornasterol B
SMILES: O[C@@H]1[C@@]2([C@@](C=3[C@]([C@]4([C@@]([C@](CC4)([C@@](O)(CC(=O)[C@@H](C(C)C)C)C)[H])(CC3)C)[H])(C1)[H])(CC[C@H](O)C2)C)[H]
Compound: Isonarthogenin
SMILES: O1C2C([C@@]3(C(C4C(CC3)[C@@]5(C(=CC4)C[C@@H](O)CC5)C)C2)C)C(C16OC[C@@H](CC6)CO)C
Compound: PS(P-16:0/12:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC)CO/C=C\CCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Biondinin B
SMILES: O1C(C(C(C1)C(O)C2=CC(OC)=C(OC)C=C2)CO)C3=CC(OC)=C(OC)C=C3
Compound: Calophyllic acid
SMILES: O1C(C(C(=O)C=2C1=C3C(OC(C=C3)(C)C)=C(C2O)/C(/C4=CC=CC=C4)=C\C(O)=O)C)C
Compound: Macaflavone I
SMILES: O1C(C=CC=2C1=C(C=3OC(=C(O)C(=O)C3C2)C4=CC(O)=C(O)C=C4)CC=C(C)C)(C)C
Compound: Auriculasin
SMILES: O1C(C=CC=2C1=C(C=3OC=C(C(=O)C3C2O)C4=CC(O)=C(O)C=C4)CC=C(C)C)(C)C
Compound: Isoauriculasin
SMILES: O1C(C=CC2=C1C=C3OC=C(C(=O)C3=C2O)C4=CC(O)=C(OCC=C(C)C)C=C4)(C)C
Compound: Gancaonin H
SMILES: O1C(C=CC2=C1C(O)=CC(=C2)C=3C(=O)C4=C(OC3)C=C(O)C(=C4O)CC=C(C)C)(C)C
Compound: Auriculatin
SMILES: O1C(C=CC=2C1=C(C=3OC=C(C(=O)C3C2O)C4=C(O)C=C(O)C=C4)CC=C(C)C)(C)C
Compound: Isoauriculatin
SMILES: O1C(C=CC2=C1C=C3OC=C(C(=O)C3=C2O)C4=C(O)C=C(OCC=C(C)C)C=C4)(C)C
Compound: Angustone B
SMILES: O1C(C=CC2=C1C=CC(=C2O)C=3C(=O)C4=C(OC3)C=C(O)C(=C4O)CC=C(C)C)(C)C
Compound: 4-methyl-5-(2-phosphonooxyethyl)thiazole
SMILES: Cc1ncsc1CCOP(O)(O)=O
Compound: Angustone C
SMILES: O1C(C=CC2=C1C=C3OC=C(C(=O)C3=C2O)C4=C(O)C(CC=C(C)C)=C(O)C=C4)(C)C
Compound: Ulexone C
SMILES: O1C(C(O)(C)C)CC2=C1C=C(O)C3=C2OC=C(C3=O)C4=CC5=C(OC(C=C5)(C)C)C=C4
Compound: Ulexin D
SMILES: O1C(C(O)(C)C)CC2=C1C=C3OC=C(C(=O)C3=C2O)C4=CC5=C(OC(C=C5)(C)C)C=C4
Compound: Euchrenone b8
SMILES: O1C(C=CC=2C1=C(CC(O)C(C)=C)C=3OC=C(C(=O)C3C2O)C4=CC=C(O)C=C4)(C)C
Compound: Euchrenone b9
SMILES: O1C(C=CC=2C1=C(CC(O)C(C)=C)C(O)=C3C2OC=C(C3=O)C4=CC=C(O)C=C4)(C)C
Compound: Sanggenol O
SMILES: O1C2=C([C@]3(OC=4C(C(=O)C3)=C(O)C=C(O)C4)[H])C=C5C(OC(C=C5)(C)C)=C2C=CC1(C)C
Compound: Lupinalbin F
SMILES: O1C2=C(C3=C1OC4=C(C3=O)C(O)=C(C(O)=C4)CC=C(C)C)C=CC(O)=C2CC=C(C)C
Compound: Shanciol
SMILES: O1[C@@H]([C@@H](O)CC2=C3CCC4=C(C3=C(OC)C=C12)C=CC(O)=C4)C5=CC(OC)=C(O)C=C5
Compound: Isocyclomulberrin
SMILES: O1C(C2=C(OC3=C(C2=O)C(O)=C(C(O)=C3)CC=C(C)C)C4=C1C=C(O)C=C4)C=C(C)C
Compound: Australone A
SMILES: O1C(CCC=C(C)C)(C=CC2=C1C=C3OC(=CC(=O)C3=C2O)C4=C(O)C=C(O)C=C4)C
Compound: glutathione disulfide
SMILES: N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O
Compound: Brosimone G
SMILES: O1C(CCC=C(C)C)(C=CC2=C1C=C(O)C3=C2OC(=CC3=O)C4=C(O)C=C(O)C=C4)C
Compound: 6-Methoxy-9H-carbazole-3-carboxaldehyde
SMILES: O(C1=CC=2C3=C(NC2C=C1)C=CC(=C3)C=O)C
Compound: Methyl 3-carbazolecarboxylate
SMILES: O(C(=O)C1=CC=2C=3C(NC2C=C1)=CC=CC3)C
Compound: Mukolidine
SMILES: O(C=1C=2NC3=C(C2C=CC1)C=C(C=C3)C=O)C
Compound: 1-Hydroxy-10-methylacridone
SMILES: O=C1C2=C(N(C=3C1=CC=CC3)C)C=CC=C2O
Compound: Norcocaine
SMILES: O([C@@H]1[C@@H]([C@@]2(N[C@@](CC2)(C1)[H])[H])C(OC)=O)C(=O)C3=CC=CC=C3
Compound: PC(0:0/3:1(2E))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)C=C)CO)([O-])=O
Compound: 25-Hydroxyvitamin D3-26,23-lactol
SMILES: O1[C@H](C[C@H]([C@@]2([C@@]3([C@@](CC2)(/C(/CCC3)=C/C=C/4\C[C@H](O)CCC4=C)[H])C)[H])C)C[C@@](O)([C@@H]1O)C
Compound: Australigenin
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](CC4)(C[C@@H](O)C[C@H]5O)[H])C)(CC3)[H])[H])(C2)[H])C)([C@@H]([C@]16OCC(CC6)=C)C)[H])[H]
Compound: Schidigeragenin C
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@](CC4)(C[C@@H](O)[C@@H](O)C5)[H])C)(CC3)[H])[H])(C2)[H])C)([C@@H]([C@]16OCC(CC6)=C)C)[H])[H]
Compound: glutaric acid
SMILES: OC(=O)CCCC(O)=O
Compound: (25R)-3beta-hydroxy-7-oxo-5-cholestenoic acid
SMILES: O=C1C2[C@]3([C@@]([C@](CC3)([C@@H](CCC[C@@H](C)C(O)=O)C)[H])(CC[C@@]2([C@@]4(C(=C1)C[C@@H](O)CC4)C)[H])C)[H]
Compound: 3,7-Dioxo-5alpha-cholestan-26-oic acid
SMILES: O=C1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCCC(C)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@@](C1)(CC(=O)CC4)[H])C)[H])C)[H])[H]
Compound: 7alpha-hydroxy-3-oxocholest-4-en-27-oic acid
SMILES: OC1C2C3[C@@]([C@](CC3)([C@@H](CCCC(C)C(O)=O)C)[H])(CCC2[C@@]4(C(C1)=CC(=O)CC4)C)C
Compound: 1,25-Dihydroxy-23-oxo-vitamin D3
SMILES: O=C(C[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C)CC(O)(C)C
Compound: 5alpha,9alpha-epidioxy-8,14alpha-epoxy-cholest-6-en-3beta-ol
SMILES: O1[C@]23[C@@]14[C@]5(OO[C@]6([C@@]5(CC[C@H](O)C6)C)C=C4)CC[C@@]2([C@](CC3)([C@@H](CCCC(C)C)C)[H])C
Compound: 3beta,5alpha,9alpha-trihydroxycholesta-7,14-dien-6-one
SMILES: O[C@@]12[C@@]3([C@](O)(C[C@@H](O)CC3)C(=O)C=C1C=4[C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC2)C)C