MonarchInit/C3PO huggingface dataset:
Compound: Anacyclic acid
SMILES: OC(=O)\C=C\C=C\CCC#CC#CCCC
Compound: PG(22:2(13Z,16Z)/21:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 16-J1-PhytoP
SMILES: O=C1[C@@H]([C@H](CCCCCCCC(O)=O)C=C1)/C=C/[C@@H](O)CC
Compound: 9S,10R-Epoxy-1,3Z,6Z-heneicosatriene
SMILES: O1[C@H]([C@H]1C/C=C\C/C=C\C=C)CCCCCCCCCCC
Compound: 7-Tridecen-2-one
SMILES: O=C(CCCC\C=C\CCCCC)C
Compound: Cyclotricuspidoside C
SMILES: OC1C23C4(C2)C(C5(C(CC4)(C(C(O)C5)C(CCC(O)(C(C)C)COC6OC(C(O)C(O)C6O)CO)C)C)C)CCC3C(C(O)C1)(C)C(OC7OC(C(O)C(O)C7O)CO)=O
Compound: 8Z-Dihydromatricaria acid
SMILES: OC(=O)CCC#CC#C/C=C\C
Compound: Avideoxycholic acid
SMILES: O[C@H]1[C@@]([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(C1)[H])C)([C@@H](CCC(O)=O)C)[H]
Compound: Fritschiellaxanthin/ (3S,3'R,6'R)-4-Ketolutein
SMILES: O[C@@H]1CC([C@H](C(=C1)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(/C=C/C=2C(C[C@H](O)C(=O)C2C)(C)C)\C)\C)(C)C
Compound: Haploside F
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(O)C=3OC(=C(O)C(=O)C3C(O)=C2)C4=CC(OC)=C(O)C=C4)CO)[C@@H]5OC([C@H](O)[C@H](O)C5O)C
Compound: 3-Epikatonic acid
SMILES: O[C@@H]1C([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CC[C@@](C5)(C)C(O)=O)C)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(C)C
Compound: 3alpha,7alpha,12alpha,16alpha-tetrahydroxy-5beta-cholan-24-oic Acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(C[C@@H](O)[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan
SMILES: O1C(CCC=2C(C=3C=4CCC(OC4C(O)=C(OC)C3)C=5C=C(OC)C(OC)=C(O)C5)=CC(OC)=C(O)C12)C=6C=C(OC)C(OC)=C(O)C6
Compound: 5,7-Dihydroxy-3-methoxy-8-methylflavone
SMILES: O1C=2C(C(=O)C(OC)=C1C3=CC=CC=C3)=C(O)C=C(O)C2C
Compound: Quercetin 7,3',4'-trimethyl ether 3-sulfate
SMILES: S(OC1=C(OC=2C(C1=O)=C(O)C=C(OC)C2)C3=CC(OC)=C(OC)C=C3)(O)(=O)=O
Compound: 4-Hydroxyhydratropate
SMILES: CC(C(O)=O)c1ccc(O)cc1
Compound: Kazinol E
SMILES: O1[C@@](CCC=2C1=CC(O)=C(C(C)(C)C=C)C2)(C=3C(=C(C(O)=C(O)C3)CC=C(C)C)CC=C(C)C)[H]
Compound: Tetranor-5-NO2-CLA
SMILES: OC(=O)CCC/C(/[N+]([O-])=O)=C\C=C\CCCCCC
Compound: (-)-16alpha,17-Dihydroxy-atisan-3-one
SMILES: O[C@]1(C2C[C@@]3([C@@](C1)(CC[C@]4([C@]3(CCC(=O)C4(C)C)C)[H])CC2)[H])CO
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-hydroxy-3-oxo-1-phenylpropan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(C(O)C1=CC=CC=C1)C=O
Compound: OOV-PE
SMILES: P(OC[C@H](OC(=O)CCCC=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: (+)-7beta-Hydroxy-15-beyeren-19-oic acid
SMILES: O[C@@H]1[C@@]23[C@]([C@]4([C@](C1)([C@](CCC4)(C)C(O)=O)[H])C)(CC[C@@](C2)(C=C3)C)[H]
Compound: Vitexin 2''-O-alpha-D-arabinofuranoside
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@]1(C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(O)C=C4)[H])CO)[C@H]5O[C@@H]([C@H](O)C5O)CO
Compound: PI(22:0/0:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC)(O)=O
Compound: 11-oxo-undeca-5,8-dienoic acid
SMILES: OC(=O)CCC/C=C\C/C=C\CC=O
Compound: PA(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(O)(O)=O
Compound: (3xi,6xi)-Cyclo(alanylvalyl)
SMILES: O=C1NC(C(=O)NC1C(C)C)C
Compound: PA(15:1(9Z)/20:2(11Z,14Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCC)(O)(O)=O
Compound: 7-O-Prenylpinocembrin
SMILES: O1C(CC(=O)C=2C1=CC(OCC=C(C)C)=CC2O)C3=CC=CC=C3
Compound: PS(20:5(5Z,8Z,11Z,14Z,17Z)/18:2(9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OC[C@H](N)C(O)=O)(O)=O
Compound: (1S,2S)-3-oxo-2-pentyl-cyclopentanehexanoic acid
SMILES: O=C1[C@H]([C@H](CC1)CCCCCC(O)=O)CCCCC
Compound: Apigenin 7-glucuronide-4'-rhamnoside
SMILES: O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=CC=C(C=C2)C=3OC4=CC(O[C@@H]5O[C@H]([C@@H](O)C(O)C5O)C(O)=O)=CC(O)=C4C(=O)C3)C
Compound: 12alpha-Hydroxy-5beta-cholestan-3-one
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(CC(=O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCCC(C)C)C)[H])[H])C
Compound: OON-PA
SMILES: P(OC[C@H](OC(=O)CCCCCCCC=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)(O)=O
Compound: (S)-4'-Hydroxy-4-methoxydalbergione
SMILES: O(C=1C(=O)C=C([C@H](C2=CC=C(O)C=C2)C=C)C(=O)C1)C
Compound: Amurensin
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(CCC(O)(C)C)C=3OC(=C(O)C(=O)C3C(O)=C2)C4=CC=C(O)C=C4)CO
Compound: 3,7,11-Trimethyl-2E,4E,10-dodecatriene
SMILES: C(CCC=C(C)C)(C/C=C/C(/C)=C/C)C
Compound: 3,6,9-Hexadecatriene
SMILES: C(CC/C=C/C/C=C/C/C=C/CC)CCC
Compound: Kurilensoside H
SMILES: O1[C@@]23[C@@]([C@@]4([C@](O)([C@]5([C@@]([C@]([C@@H](O)[C@@H]5O)([C@@H](CCC[C@@H](CO)C)C)[H])(CC4)C)[H])C[C@H]2O)[H])(CC[C@H](O[C@@H]6OC[C@@H](O)C(O)[C@@H]6O)[C@]13[H])C
Compound: 5-Ethyl-2-hexyl-4-methyloxazole
SMILES: O1C(=NC(=C1CC)C)CCCCCC
Compound: PA(22:4(7Z,10Z,13Z,16Z)/17:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)(O)=O
Compound: R-nostrenol
SMILES: O[C@@H](CCC/C=C\CCCC)C
Compound: 6,7-Dihydroxy-5,4'-dimethoxy-flavylium
SMILES: [O+]=1C=2C(C(OC)=C(O)C(O)C2)C=CC1C3=CC=C(OC)C=C3
Compound: Deca-2,4,6-triynedioic acid
SMILES: OC(=O)CCC#CC#CC#CC(O)=O
Compound: Vitamin D2 glucosiduronate
SMILES: O(C1C/C(=C\C=C/2\C3[C@@]([C@](CC3)([C@H](C)/C=C/[C@@H](C(C)C)C)[H])(CCC2)C)/C(CC1)=C)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O
Compound: Dihomodeoxycholic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCCCC(O)=O)C)[H])[H])C
Compound: STS-135
SMILES: FCCCCCN1C=C(C(=O)NC23CC4CC(C2)CC(C3)C4)C=5C1=CC=CC5
Compound: PG(22:0/18:4(6Z,9Z,12Z,15Z))
SMILES: P(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: Theonellasterol G
SMILES: O[C@]12[C@@]([C@](C[C@@H]1O)([C@@H](CC[C@@H](C(C)C)CC)C)[H])(C[C@H](O)C3=C2CC[C@@]4([C@@]3(CC[C@H](O)C4=C)C)[H])C
Compound: 6-methyl-5-octenoic acid
SMILES: OC(=O)CCC\C=C(\CC)/C
Compound: 16,16-dimethyl-PGD2
SMILES: O[C@@H]1[C@@H]([C@H](C(=O)C1)/C=C/[C@@H](O)C(CCCC)(C)C)C/C=C\CCCC(O)=O
Compound: PE(O-18:0/13:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: 7-Hydroxy-10E-Hexadecen-8-ynoic acid
SMILES: OC(CCCCCC(O)=O)C#C\C=C\CCCCC
Compound: 10Z,12E-hexadecadienoic acid
SMILES: OC(=O)CCCCCCCC\C=C/C=C/CCC
Compound: PS(20:3(8Z,11Z,14Z)/22:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 10E,14E-octadecadienoic acid
SMILES: OC(=O)CCCCCCCC/C=C/CC/C=C/CCC
Compound: 2-Methylpiperidine
SMILES: N1C(CCCC1)C
Compound: 12-HETE-GABA
SMILES: O[C@@H](C/C=C\CCCCC)/C=C/C=C\C/C=C\CCCC(=O)NCCCC(O)=O
Compound: 2-chloro-2-iodoacetamide
SMILES: IC(Cl)C(=O)N
Compound: 1-Amino-3-hydroxymethyl-5-methyl-adamantane
SMILES: OCC12CC3(CC(N)(C1)CC(C2)C3)C
Compound: 3-nonadecylphenol
SMILES: OC=1C=C(CCCCCCCCCCCCCCCCCCC)C=CC1
Compound: 6'',6''-Dimethyl-3',4'-methylenedioxypyrano[2'',3'':7,8]flavone
SMILES: O1C(C=CC2=C1C=CC3=C2OC(C4=CC=5OCOC5C=C4)=CC3=O)(C)C
Compound: Broussonol A
SMILES: O1C=2C(C(C)(C)C=C)=C(O)C=C(O)C2C(=O)C(O)=C1C3=CC4=C(OC(C=C4)(C)C)C(O)=C3
Compound: 31-Hydroxy rifabutin
SMILES: O([C@H]1[C@@H]([C@H](O)[C@@H]([C@@H](O)[C@@H](CO)C=CC=C(C(=O)N=C2C3=NC4(NC3=C5C(=C2O)C(O)=C(C=6O[C@](OC=C[C@H](OC)[C@H]1C)(C(=O)C56)C)C)CCN(CC4)CC(C)C)C)C)C)C(=O)C
Compound: N-myristoyl lysine
SMILES: O=C(N[C@@H](CCCCN)C(O)=O)CCCCCCCCCCCCC
Compound: PI(18:3(6Z,9Z,12Z)/13:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)(O)=O
Compound: 3alpha,7alpha,12alpha-Trihydroxy-5beta-24E-cholesten-26-oic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CC/C=C(\C)/C(O)=O)C)[H])[H])C
Compound: 6-O-(Glcb)-(25R)-5alpha-spirostan-3beta,6alpha-diol
SMILES: O([C@@H]1[C@@H]([C@@]2([C@]([C@]3([C@@]([C@@]4([C@@]([C@@H](O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C3)(C[C@@H](O)CC4)[H])C)(CC2)[H])[H])(C1)[H])C)CC)[C@@]6(OC[C@@H](CC6)C)C
Compound: PGF2alpha-11-acetate
SMILES: O([C@H]1[C@@H]([C@H]([C@@H](O)C1)C/C=C\CCCC(O)=O)/C=C/[C@@H](O)CCCCC)C(=O)C
Compound: PA(15:0/18:4(6Z,9Z,12Z,15Z))
SMILES: P(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCC)(O)(O)=O
Compound: Sigmoidin D
SMILES: O1C([C@@H](O)CC2=C1C(O)=CC([C@H]3OC=4C(C(=O)C3)=C(O)C=C(O)C4)=C2)(C)C
Compound: Ethyl-L-NIO
SMILES: OC(=O)[C@@H](N)CCC/N=C(/N)\CCC
Compound: 3-O-(Glcb1-2Glcb1-4Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol
SMILES: O([C@@H]1[C@@H]([C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(C[C@@H](O[C@@H]5OC([C@H](O[C@@H]6OC([C@@H](O)[C@H](O)C6O[C@@H]7OC([C@@H](O)[C@H](O)C7O)CO)CO)[C@H](O)C5O)CO)CC4)[H])C)(CC2=O)[H])[H])(C1)[H])C)CC)[C@@]8(OC[C@@H](CC8)C)C
Compound: Hericenone E
SMILES: O(C(=O)CCCCCCC/C=C/C\C=C\CCCCC)CC=1C(=C(O)C(C/C=C(/CC(=O)C=C(C)C)\C)=C(OC)C1)C=O
Compound: Persediene
SMILES: O=C(CCCCCCCCCCC/C=C/C=C)C[C@@H](O)COC(=O)C
Compound: 18:3-Glc-cholesterol
SMILES: O([C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[C@@H]5OC([C@@H](O)C(O)C5O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: Peonidin 3-sambubioside
SMILES: O(C1C(O)[C@H](O)C(O[C@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO)[C@@H]5OC[C@@H](O)C(O)[C@H]5O
Compound: PA(20:1(11Z)/22:2(13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)(O)(O)=O
Compound: 5,2',3'-Trihydroxy-6,7-methylenedioxyflavanone
SMILES: O1C(CC(=O)C=2C1=CC=3OCOC3C2O)C4=C(O)C(O)=CC=C4
Compound: (+)-Dysideapalaunic acid
SMILES: OC(=O)\C=C(\CCC=1[C@@]2(C([C@@](CCC2)(CCC=C(C)C)C)CCC1C)C)/C
Compound: 3-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl}-2-hydroxypropanoic acid
SMILES: O1C(C1CC=2C=C(CC(O)C(O)=O)C=CC2O)(C)C
Compound: N6-myristoyl lysine
SMILES: O=C(NCCCC[C@H](N)C(O)=O)CCCCCCCCCCCCC
Compound: 5-ethyl-2-nitro-9h-carbazole
SMILES: [O-][N+](=O)C1=CC=2NC=3C(C2C=C1)=C(CC)C=CC3
Compound: 27:3(5Z,9Z,20Z)
SMILES: OC(=O)CCC/C=C\CC/C=C\CCCCCCCCC/C=C\CCCCCC
Compound: Isobutylene-isoprene copolymer
SMILES: C(C)(C)=C.C(C)(C=C)=C
Compound: 2-decene-4,6,8-triyn-1-al
SMILES: O=C/C=C/C#CC#CC#CC
Compound: CDP-DG(a-17:0/i-12:0)
SMILES: P(OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)C(O)[C@H]1O)(OP(OC[C@H](OC(=O)CCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(CC)C)(O)=O)(O)=O
Compound: 5beta-Cholestane-3alpha,7alpha,12alpha,23,25-pentol
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CC(O)CC(O)(C)C)C)[H])[H])C
Compound: methyl 9,10-Epoxy-11,13-docosadiynoate
SMILES: O1C(C1C#CC#CCCCCCCCC)CCCCCCCC(OC)=O
Compound: Lehmannin
SMILES: O1C(CC(=O)C2=C1C(CC(CC=C(C)C)C(C)=C)=C(O)C=C2)C3=C(O)C=C(O)C=C3
Compound: PA(20:4(5Z,8Z,11Z,14Z)/21:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)(O)=O
Compound: PI(19:0/0:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCC)(O)=O
Compound: PS(DiMe(11,5)/MonoMe(11,5))
SMILES: P(OCC(OC(=O)CCCCCCCCCCC=1OC(CCCCC)=CC1C)COC(=O)CCCCCCCCCCC=2OC(=C(C2C)C)CCCCC)(OCC(N)C(O)=O)(O)=O
Compound: 19:1(16Z)
SMILES: OC(=O)CCCCCCCCCCCCCC/C=C\CC
Compound: PG(P-20:0/22:2(13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)CO/C=C\CCCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: Dinordeoxycholic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@H](C)C(O)=O)[H])[H])C
Compound: 2-[(Isopropylthio)methyl]furan
SMILES: S(C(C)C)CC=1OC=CC1
Compound: 3E,7-Dimethyl-1,3,6-octatriene
SMILES: C(\CC)(=C/CC=C(C)C)/C
Compound: 24-keto-25dehydrocholesterol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(=O)C(C)=C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: 10Z,14Z-octadecadienoic acid
SMILES: OC(=O)CCCCCCCC/C=C\CC/C=C\CCC
Compound: 12-tridecenoic acid
SMILES: OC(=O)CCCCCCCCCCC=C
Compound: 3,4,5-trihydroxy-6-{4-hydroxy-3-[3-(2-hydroxyphenyl)propanoyl]phenoxy}oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC(C(=O)CCC=3C(O)=CC=CC3)=C(O)C=C2)C(O)=O
Compound: 4-oxo-2E-Octenal
SMILES: O=C(CCCC)/C=C/C=O
Compound: 3alpha,12alpha,24R-Trihydroxy-5beta-cholestan-26-oic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CC[C@@H](O)C(C)C(O)=O)C)[H])[H])C
Compound: PS(15:0/14:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 1-dimethylarsinoyl-(3Z,6Z,9Z,12Z,15Z,18Z)-docosahexaene
SMILES: [As](=O)(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC)(C)C
Compound: PS(14:1(9Z)/18:4(6Z,9Z,12Z,15Z))
SMILES: P(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 5,6-Dimethoxy-[2'',3'':7,8]furanoflavanone
SMILES: O1C(CC(=O)C2=C1C3=C(OC=C3)C(OC)=C2OC)C4=CC=CC=C4
Compound: PI(20:2(11Z,14Z)/0:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](O)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)(O)=O
Compound: 8-Hydroxygalangin 3-methyl ether
SMILES: O1C2=C(C(=O)C(OC)=C1C3=CC=CC=C3)C(O)=CC(O)=C2O
Compound: PA(22:2(13Z,16Z)/18:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(O)(O)=O
Compound: 2-methyl-7R,8S-Epoxy-17-octadecene
SMILES: O1[C@@H]([C@@H]1CCCCCCCCC=C)CCCCC(C)C
Compound: 1-O-(2R-hydroxy-4Z-heicosenyl)-sn-glycerol
SMILES: O(C[C@H](O)C/C=C\CCCCCCCCCCCCCCCC)C[C@@H](O)CO
Compound: Alepramic acid
SMILES: OC(=O)CCC1CCC=C1
Compound: Cinnamyl cinnamate
SMILES: O(C\C=C\C1=CC=CC=C1)C(=O)\C=C\C2=CC=CC=C2
Compound: Vitamin D3 sulfoconjugate
SMILES: S(O[C@@H]1C\C(=C\C=C/2\[C@]3([C@@]([C@](CC3)([C@@H](CCCC(C)C)C)[H])(CCC2)C)[H])\C(CC1)=C)(O)(=O)=O
Compound: PI(12:0/20:4(5Z,8Z,11Z,14Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCC)(O)=O
Compound: Luteolin 3'-xylosyl(1->2)glucoside
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=C(C=CC2O)C=3OC=4C(C(=O)C3)=C(O)C=C(O)C4)CO)[C@@H]5OC[C@@H](O)[C@H](O)C5O
Compound: Kammogenin
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5(C(=CC4)C[C@@H](O)[C@H](O)C5)C)(CC3=O)[H])[H])(C2)[H])C)([C@@H]([C@]16OC[C@@H](CC6)C)C)[H])[H]
Compound: 12-HETE-Gly
SMILES: O[C@@H](C/C=C\CCCCC)/C=C/C=C\C/C=C\CCCC(=O)NCC(O)=O
Compound: PA(16:0/14:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCC)(O)(O)=O
Compound: 8-nonylenic acid
SMILES: OC(=O)CCCCCCC=C
Compound: Linalyl cinnamate
SMILES: O(C(CCC=C(C)C)(C)C=C)C(=O)/C=C/C1=CC=CC=C1
Compound: 2,6-Piperidinedicarboxylic acid
SMILES: OC(=O)C1NC(CCC1)C(O)=O
Compound: Italidipyrone
SMILES: OC1=C(C(O)=C(C(O)=C1CC2=C(O)C(=C(OC2=O)CC)C)C(=O)C(CC)C)CC3=C(O)C(=C(OC3=O)CC)C
Compound: N-stearoyl dopamine
SMILES: O=C(NCCC1=CC(O)=C(O)C=C1)CCCCCCCCCCCCCCCCC
Compound: 9-Keto heptadecylic acid
SMILES: O=C(CCCCCCCC)CCCCCCCC(O)=O
Compound: 3-O-(Glcb)-6-O-(Glcb)-(25R)-5alpha-spirostan-3beta,6alpha,23S-triol
SMILES: O([C@@H]1[C@@H]([C@@]2([C@]([C@]3([C@@]([C@@]4([C@@]([C@@H](O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C3)(C[C@@H](O[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO)CC4)[H])C)(CC2)[H])[H])(C1)[H])C)CC)[C@@]7(OC[C@@H](CC7O)C)C
Compound: 18-hydroxypregna-1,4,20-trien-3-one
SMILES: OC[C@@]12[C@]([C@]3([C@](CC1)([C@@]4(C(CC3)=CC(=O)C=C4)C)[H])[H])(CC[C@@H]2C=C)[H]
Compound: PG(O-20:0/17:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COCCCCCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 3-Undecene
SMILES: C(CCCC)CC/C=C/CC
Compound: 13-phenyl-9E-tridecenoic acid
SMILES: OC(=O)CCCCCCC/C=C/CCCC1=CC=CC=C1
Compound: PA(22:1(11Z)/18:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)(O)(O)=O
Compound: 12-Tridecen-2-one
SMILES: O=C(CCCCCCCCCC=C)C
Compound: PG(20:1(11Z)/19:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholestan-26-oic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3=O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCCC(C)C(O)=O)C)[H])[H])C
Compound: Mulberrofuran Q
SMILES: O1C23C1(OC=4C(C2C(=O)C5(OC6=C(C3C5)C=CC(O)=C6)C)=C(O)C=C(C4)C=7OC8=C(C7)C=CC(O)=C8)C9=C(O)C=C(O)C=C9
Compound: 16-methyl-octadeca-5Z,9Z,12Z-trienoic acid
SMILES: OC(=O)CCC/C=C\CC/C=C\C/C=C\CCC(CC)C
Compound: OHHdiA-PE
SMILES: P(OC[C@H](OC(=O)CCC(O)/C=C/C(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: 6-((Z)-pentadec-10-en-1-yl)salicylic acid
SMILES: OC=1C(=C(CCCCCCCCC/C=C\CCCC)C=CC1)C(O)=O
Compound: Kanzonol D
SMILES: O1C(C2=CC(CC=C(C)C)=C(O)C=C2)=CC(=O)C3=C1C=C(O)C=C3
Compound: Type III cyanolipid 18:2 ester
SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C/C(/C)=C/C#N
Compound: 10-hexadecynoic acid
SMILES: OC(=O)CCCCCCCCC#CCCCCC
Compound: 15beta-Hydroxynicandrin B
SMILES: O1[C@H]2[C@]3([C@]4([C@@]([C@](C[C@H]4O)([C@@H](C5OC(=O)C(=C(C5)C)C)C)[H])([C@@H](O)C[C@@]3([C@@]6([C@@](O)([C@@H]12)CC=CC6=O)C)[H])C)[H])[H]
Compound: Stoloniferone I
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CCC(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: CDP-DG(a-13:0/a-15:0)
SMILES: P(OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)C(O)[C@H]1O)(OP(OC[C@H](OC(=O)CCCCCCCCCCC(CC)C)COC(=O)CCCCCCCCC(CC)C)(O)=O)(O)=O
Compound: 21-phenyl heneicosanoic acid
SMILES: OC(=O)CCCCCCCCCCCCCCCCCCCCC1=CC=CC=C1
Compound: PHODA-PG
SMILES: P(OC[C@H](OC(=O)CCCCCCCC(O)/C=C/C=O)COC(=O)CCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 4-(5'-((1E,3E,6Z,9Z)-dodeca-1,3,6,9-tetraen-1-yl)-[3,3'-bi(1,2-dioxolan)]-5-yl)-4-hydroperoxybutanoic acid
SMILES: O1OC(CC1C2OOC(C2)/C=C/C=C/C/C=C\C/C=C\CC)C(OO)CCC(O)=O
Compound: Avenestergenin A2
SMILES: OC1C2(C(C3C(C4(C(C5(C(CC4)C(C(O)CC5)(CO)C)C)CC3=O)C)(C1)C)CC(C(OC(=O)C6=CC=CC=C6)C2)(C)C=O)C
Compound: 7-hydroxy-10E,16-heptadecadien-8-ynoic acid
SMILES: OC(CCCCCC(O)=O)C#CC\C=C\CCCC=C
Compound: 2-(2-Methoxyphenyl)-4H-furo[2,3-h]-1-benzopyran-4-one
SMILES: O1C=2C3=C(OC=C3)C=CC2C(=O)C=C1C=4C(OC)=CC=CC4
Compound: Epimedoside
SMILES: O(C1[C@@H](OC(=O)C)C(O[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC=C(OC)C=C4)[C@H]1O)C)[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)C
Compound: Millettocalyxin C
SMILES: O1C=2C3=C(OC=C3)C=CC2C(=O)C=C1C4=C(OC)C=CC(OC)=C4
Compound: PA(P-16:0/17:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)CO/C=C\CCCCCCCCCCCCCC)(O)(O)=O
Compound: Kaempferol 3-apiosyl-(1->2)-alpha-L-arabinofuranoside-7-rhamnoside
SMILES: O(C1C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)C)C3)C5=CC=C(O)C=C5)CO)C6OCC(O)(C6O)CO
Compound: DG(15:1(9Z)/20:0/0:0)[iso2]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCC/C=C\CCCCC)CO
Compound: methyl 15-hydroperoxy-9Z,12Z,16E-octadecatrienoate
SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\CC(OO)/C=C/C)C
Compound: OHODiA-PC
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCC(O)/C=C/C(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)([O-])=O
Compound: 3,9-Dimethyldodecan-6-ol
SMILES: OC(CCC(CCC)C)CCC(CC)C
Compound: 10E-Tridecen-2S-ol
SMILES: O[C@H](CCCCCCC/C=C/CC)C
Compound: 5-((Z)-henicos-14-en-1-yl)resorcinol
SMILES: OC1=CC(CCCCCCCCCCCCC/C=C\CCCCCC)=CC(O)=C1
Compound: Diammonium sulfite
SMILES: S([O-])([O-])=O.[NH4+].[NH4+]
Compound: (22S)-22,25-dihydroxyvitamin D3
SMILES: OC([C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@H](O)CCC3=C)[H])C)[H])C)CCC(O)(C)C
Compound: Tsugaric acid A 21-glucosyl ester
SMILES: O(C1C(C2C(C3=C(C4(C(C(CC4)C(CCC=C(C)C)C(OC5OC(C(O)C(O)C5O)CO)=O)(CC3)C)C)CC2)(CC1)C)(C)C)C(=O)C
Compound: Mulberrofuran E
SMILES: O=C([C@H]1[C@@H](CC(=C[C@]1(C2=C(O)C=C(C=C2O)C=3OC4=C(C3)C=CC(O)=C4)[H])C)C5=CC=C(O)C=C5)C6=C(O)C(=C(O)C=C6)CC=C(C)C
Compound: PA(12:0/14:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC)(O)(O)=O
Compound: 3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanimidic acid
SMILES: O=C(NCCC1=CC=C(O)C=C1)CCC2=CC(O)=C(O)C=C2
Compound: (10R,13S,16S)-d14-9-PhytoF[9R,12S]
SMILES: O1[C@@H]([C@H](O)C[C@]1([C@@H](O)/C=C/[C@@H](O)CC)[H])CCCCCCCC(O)=O
Compound: POV-PS
SMILES: P(OC[C@H](OC(=O)CCCC=O)COC(=O)CCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 3,5-Didecanoylpyridine
SMILES: O=C(CCCCCCCCC)C1=CC(C(=O)CCCCCCCCC)=CN=C1
Compound: Andrographidin A
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C(O[C@@H](CC3=O)C4=CC=CC=C4)C(OC)=C(OC)C2)CO
Compound: 3alpha,12alpha,22S-Trihydroxy-5beta-cholestan-26-oic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H]([C@@H](O)CCC(C)C(O)=O)C)[H])[H])C
Compound: DG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)C[C@@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO
Compound: 12alpha-Hydroxycholest-4-en-3-one
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@](C1)([C@@]4(C(CC3)=CC(=O)CC4)C)[H])[H])(CC[C@@]2([C@@H](CCCC(C)C)C)[H])[H])C
Compound: estra-1,3,5(10),7-tetraene-3,17alpha-diol
SMILES: O[C@H]1[C@@]2([C@@](CC1)(C=3[C@](CC2)(C4=C(CC3)C=C(O)C=C4)[H])[H])C
Compound: 5-((8Z,11Z)-nonadeca-8,11-dien-1-yl)resorcinol
SMILES: OC1=CC(CCCCCCC/C=C\C/C=C\CCCCCCC)=CC(O)=C1
Compound: 2'',3''-Dihydroxylupinifolin
SMILES: O1C2=C(CC(O)C(O)(C)C)C=3O[C@@H](CC(=O)C3C(O)=C2C=CC1(C)C)C4=CC=C(O)C=C4
Compound: Norhyocholic acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@]([C@H]1O)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: Kalkitoxin
SMILES: S1C(=N[C@@H](C1)C=C)C[C@H]([C@H](C[C@@H](CCN(C(=O)[C@@H](CC)C)C)C)C)C
Compound: (2-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}ethyl)trimethylazanium
SMILES: O(CC[N+](C)(C)C)C(=O)C=CC1=CC(O)=C(O)C=C1
Compound: 16,16-dimethyl-PGE1
SMILES: O[C@H]1[C@@H]([C@@H](CCCCCCC(O)=O)C(=O)C1)/C=C/[C@@H](O)C(CCCC)(C)C
Compound: 9-oxo-24-methylene-9,11-seco-cholest-5-en-3beta,11-diol
SMILES: O=C1[C@]([C@]2([C@@]([C@](CC2)([C@@H](CCC(C(C)C)=C)C)[H])(CCO)C)[H])(CC=C3[C@@]1(CC[C@H](O)C3)C)[H]
Compound: Dulcoside A
SMILES: O([C@]12C[C@]3([C@]([C@]4([C@](CC3)([C@](CCC4)(C)C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)=O)[H])C)(CC1)[H])CC2=C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H]([C@H](O)[C@@H](O)[C@H]7O)C)CO
Compound: 4-Undecene
SMILES: C(CC/C=C/CCC)CCC
Compound: 5alpha-Cholestane-3alpha,7alpha,16alpha,26-tetrol
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@]([C@H](O)C3)([C@@H](CCCC(CO)C)C)[H])(CC[C@@]2([C@@]4([C@@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: (R)-pantoic acid
SMILES: CC(C)(CO)[C@@H](O)C(O)=O
Compound: 8-C-Glucosylquercetin 2''-O-rhamnoside
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@]1(C=2C=3OC(=C(O)C(=O)C3C(O)=CC2O)C4=CC(O)=C(O)C=C4)[H])CO)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C
Compound: CDP-DG(i-12:0/i-17:0)
SMILES: P(OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)C(O)[C@H]1O)(OP(OC[C@H](OC(=O)CCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)C)(O)=O)(O)=O
Compound: Dihydroxychaulmoogric acid
SMILES: OC=1C(CCCCCCCCCCCCC(O)=O)CCC1O
Compound: 1-Phenyl-5-propyl-1H-pyrazole
SMILES: N1(N=CC=C1CCC)C2=CC=CC=C2
Compound: 24-Nor-5beta-cholane-3alpha,12alpha,23-triol
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCO)C)[H])[H])C
Compound: Kissoones A
SMILES: O=C1C=C[C@@]2(C([C@@]2(CCC(=CCC1)C)[H])(C)C)[H]
Compound: PG(22:4(7Z,10Z,13Z,16Z)/17:2(9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 21:2(5Z,16Z)
SMILES: OC(=O)CCC/C=C\CCCCCCCCC/C=C\CCCC
Compound: PA(14:0/22:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)(O)(O)=O
Compound: 20-ethyl PGF2alpha
SMILES: O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/[C@@H](O)CCCCCCC)C/C=C\CCCC(O)=O
Compound: Isoeugenol benzyl ether
SMILES: O(C1=C(OC)C=C(C=C1)/C=C\C)CC2=CC=CC=C2
Compound: 1,2-nonadecanediol
SMILES: OC(CCCCCCCCCCCCCCCCC)CO
Compound: 2R-aminotridecanoic acid
SMILES: OC(=O)[C@H](N)CCCCCCCCCCC
Compound: 1alpha-hydroxy-26,27-dimethylvitamin D3
SMILES: O[C@@H]1C/C(=C\C=C/2\[C@]3([C@@]([C@](CC3)([C@@H](CCCC(CC)CC)C)[H])(CCC2)C)[H])/C([C@@H](O)C1)=C
Compound: 1,2-dimethylpropyl-cyclohexane
SMILES: C1(C(C(C)C)C)CCCCC1
Compound: 1-O-(2R-hydroxy-4Z-pentadecenyl)-sn-glycerol
SMILES: O(C[C@H](O)C/C=C\CCCCCCCCCC)C[C@@H](O)CO
Compound: PON-PG
SMILES: P(OC[C@H](OC(=O)CCCCCCCC=O)COC(=O)CCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 7alpha,12alpha-Dihydroxy-3-oxo-5alpha-cholestan-26-oic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@@](C[C@H]3O)(CC(=O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCCC(C)C(O)=O)C)[H])[H])C
Compound: 16(R)-AFP 07 (free acid)
SMILES: FC\1(F)[C@]2([C@@](O/C1=C/CCCC(O)=O)(C[C@@H](O)[C@@H]2/C=C/[C@@H](O)[C@@H](CC#CCC)C)[H])[H]
Compound: Pongagallone A
SMILES: O(C=1C(CC=C(C)C)=CC(=C(OC)C1)C(=O)/C=C(\O)/C2=CC=CC=C2)C
Compound: Desmosflavanone II
SMILES: O1[C@@H](CC(=O)C=2C1=C(C(O)=C(C2OC)C)C=O)C3=CC=CC=C3
Compound: 5-hydroxy saxagliptin
SMILES: OC12CC3(CC(O)(C1)CC(C3)C2)[C@H](N)C(=O)N4[C@@]5([C@@](C5)(C[C@H]4C#N)[H])[H]
Compound: 9Z-Octadecene-12,14-diynoic acid
SMILES: OC(=O)CCCCCCC/C=C\CC#CC#CCCC
Compound: PG(12:0/17:2(9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 9-tetradecynoic acid
SMILES: OC(=O)CCCCCCCC#CCCCC
Compound: PKOHA-PA
SMILES: P(OC[C@H](OC(=O)CCC(=O)/C=C/C=O)COC(=O)CCCCCCCCCCCCCCC)(O)(O)=O
Compound: 9Z,12Z,15Z-Octadecatrienal
SMILES: O=CCCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: PI(18:4(6Z,9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(O)=O
Compound: PHODiA-PA
SMILES: P(OC[C@H](OC(=O)CCCC(O)/C=C/C(O)=O)COC(=O)CCCCCCCCCCCCCCC)(O)(O)=O
Compound: PA(14:0/20:3(8Z,11Z,14Z))
SMILES: P(OC[C@H](OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCC)(O)(O)=O
Compound: 2,3,6-trimethyl-4-Octene
SMILES: C(C(C)C)(/C=C/C(CC)C)C
Compound: PS(17:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(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)CCCCCCC/C=C\C/C=C\CCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Tephrinone
SMILES: O1C(CC(=O)C2=C1C(CC=C(C)C)=C(OC)C=C2O)C3=CC=CC=C3
Compound: PA(22:1(11Z)/20:2(11Z,14Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)(O)(O)=O
Compound: 3,5,6-Trimethoxy-3',4'-methylene-dioxyfurano[2,3:7,8]flavone
SMILES: O1C=2C(=C(OC)C(OC)=C3OC=CC23)C(=O)C(OC)=C1C4=CC=5OCOC5C=C4
Compound: 1,3E,5Z-Undecatriene
SMILES: C(CC\C=C/C=C/CC)CC
Compound: 8-nonenoylglycine
SMILES: O=C(NCC(O)=O)CCCCCCC=C
Compound: 5,6-dichloro-tetradecanoic acid
SMILES: ClC(CCCCCCCC)C(Cl)CCCC(O)=O
Compound: Egregiachloride C
SMILES: Cl[C@H]([C@]1([C@@H]([C@H]2O[C@H]2C1)/C=C\C/C=C\C/C=C\CCCC(O)=O)[H])CC
Compound: 3alpha,12alpha-Dihydroxy-15-oxo-5beta,14beta-cholan-24-oic Acid
SMILES: O[C@@H]1[C@]2([C@@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(C(=O)C[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 19-phenyl nonadecanoic acid
SMILES: OC(=O)CCCCCCCCCCCCCCCCCCC1=CC=CC=C1
Compound: PS(18:2(9Z,12Z)/18:4(6Z,9Z,12Z,15Z))
SMILES: P(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 24-Nor-5beta-cholane-3alpha,12alpha,22,23-tetrol
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](C(O)CO)C)[H])[H])C
Compound: OHDdiA-PE
SMILES: P(OC[C@H](OC(=O)CCCCCCCC(O)/C=C/C(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: OG-PS
SMILES: P(OC[C@H](OC(=O)CCCC(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PG(22:2(13Z,16Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PHODA-PI
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCC(O)/C=C/C=O)COC(=O)CCCCCCCCCCCCCCC)(O)=O
Compound: Catechin 3'-O-beta-D-glucopyranoside
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C=C([C@H]3OC=4C(C[C@@H]3O)=C(O)C=C(O)C4)C=CC2O)CO
Compound: 3alpha,11beta,12beta-Trihydroxy-5beta-cholan-24-oic Acid
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)([C@H]1O)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: AFN911
SMILES: OCC1C(NC=2N=C(C=CN2)C=3C=CC=NC3)C=C(NC(=O)C4=CC=C(CN5CCN(CC5)C)C=C4)C=C1
Compound: 6-Hydroxykaempferol 3,5,7,4'-tetramethyl ether 6-rhamnoside
SMILES: O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC=2C(OC)=C3C(OC(=C(OC)C3=O)C4=CC=C(OC)C=C4)=CC2OC)C
Compound: Polycartine B
SMILES: N1=C2CCCCC2=NC3=C1CCCC3
Compound: Quercetin 5,3',4'-trimethyl ether 3-galactosyl-(1->2)-rhamnoside-7-rhamnoside
SMILES: O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC3=C(C2=O)C(OC)=CC(O[C@@H]4OC([C@H](O)C(O)[C@@H]4O)C)=C3)C5=CC(OC)=C(OC)C=C5)C)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO
Compound: (9E,15E)-heptadec-9,15-trien-11,13-diyn-4-one
SMILES: O=C(CCCC/C=C/C#CC#C/C=C/C)CCC
Compound: Ikarisoside D
SMILES: O1C([C@H](OC(=O)C)C(O)[C@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC=C(O)C=C4)C
Compound: 19-phenyl-15E-nonadecenoic acid
SMILES: OC(=O)CCCCCCCCCCCCC/C=C/CCCC1=CC=CC=C1
Compound: 6-Methoxyluteolin 7-glucuronide methyl ester
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC(O)=C(O)C=C4)=C2)C(OC)=O
Compound: 1,3,5(10)-estratrien-17-one-3,7,8-triol
SMILES: OC1C2([C@]3([C@](CC[C@@]2(C4=C(C1)C=C(O)C=C4)[H])(C(=O)CC3)C)[H])C
Compound: 13-octadecynoic acid
SMILES: OC(=O)CCCCCCCCCCCC#CCCCC
Compound: 9-(3,4-dimethyl-5-pentylfuran-2-yl)-nonanoic acid
SMILES: O1C(CCCCCCCCC(O)=O)=C(C(=C1CCCCC)C)C
Compound: D-pipecolate
SMILES: [H][C@@]1(CCCCN1)C([O-])=O
Compound: PE(O-16:0/18:2(9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: 5,7,4',5'-Tetrahydroxy-3,2'-dimethoxyflavone
SMILES: O1C(C=2C(OC)=CC(O)=C(O)C2)=C(OC)C(=O)C=3C1=CC(O)=CC3O
Compound: Sinalbin B
SMILES: S1C=2N(OC)C=3C(C2CN=C1SC)=CC=CC3
Compound: 9,9-dimethoxy-nonanoic acid
SMILES: O(C(OC)CCCCCCCC(O)=O)C
Compound: Laricitrin 3-rutinoside-7-glucoside
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@@H](O)C(O)C4O)CO)C3)C=5C=C(OC)C(O)=C(O)C5)CO[C@@H]6OC([C@H](O)C(O)C6O)C
Compound: OS-PE
SMILES: P(OC[C@H](OC(=O)CCC(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: PA(14:0/12:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)(O)(O)=O
Compound: PHHdiA-PE
SMILES: P(OC[C@H](OC(=O)CCC(O)/C=C/C(O)=O)COC(=O)CCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: Diphosphoinositol tetrakisphosphate
SMILES: P(OC1C(OP(O)(O)=O)C(OP(O)(O)=O)C(OP(O)(O)=O)C(OP(O)(O)=O)C1OP(O)(O)=O)(O)(O)=O
Compound: 25-O-(2''-beta-D-glucopyranosyl-beta-D-glucopyranosyl)-25-hydroxy-11E-eicosenoic acid
SMILES: O([C@H]1C(O)[C@H](O)C(O[C@H]1OC(CCCCCC/C=C/CCCCCCCCCC(O)=O)C)CO)[C@@H]2OC([C@@H](O)C(O)[C@@H]2O)CO
Compound: PG(17:0/22:4(7Z,10Z,13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 5,7,2'-Trihydroxyflavanone 7-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C3OC(CC(=O)C3=C(O)C2)C=4C(O)=CC=CC4)CO
Compound: PE(18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(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)CCCC/C=C\C/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: Lupinisol B
SMILES: O1C2=C(C(O)=C(CC(O)C(C)=C)C(O)=C2)C(=O)C(C3=C(O)C(CC=C(C)C)=C(O)C=C3)=C1
Compound: Acacetin 7-Rhamnosyl-(1->6)[2''-acetylglucosyl-(1->2)glucoside]
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C)[C@@H]6OC([C@@H](O)[C@H](O)C6OC(=O)C)CO
Compound: PG(13:0/18:4(6Z,9Z,12Z,15Z))
SMILES: P(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 5beta-Cholestane-3alpha,24,25-triol
SMILES: O[C@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)C(O)(C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]
Compound: 19-Nor-14,20-bisepi-23-yne-1,25 dihydroxyvitamin D3
SMILES: O[C@@H]1C/C(=C\C=C/2\[C@@]3([C@@]([C@](CC3)([C@H](CC#CC(O)(C)C)C)[H])(CCC2)C)[H])/C[C@@H](O)C1
Compound: N-linolenoyl-glutamine
SMILES: O=C(NC(CCC(=O)N)C(O)=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: 5-((7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraen-1-yl)resorcinol
SMILES: OC1=CC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=CC(O)=C1
Compound: Stoloniferone J
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@@]([C@@]([C@@H]([C@@]4([C@](C4)([C@@H](C(C)C)C)[H])[H])C)(CC3)[H])(C1)C)[H])(C[C@@H](O)[C@]5(O)[C@]2(C)C(=O)C=CC5)[H])[H]
Compound: 14,17-Octadecadienoic acid
SMILES: OC(=O)CCCCCCCCCCCCC=CCC=C
Compound: Lanugone A
SMILES: O=C1C=2[C@@]3(C(C(CCC3)(C)C)C=CC2C(=O)C(C1O)CC=C)C
Compound: methyl-10-hydroperoxy-8E,12Z,15Z-octadecatrienoate
SMILES: O(O)C(\C=C\CCCCCCC(OC)=O)C/C=C\C/C=C\CC
Compound: 3Z-Octen-1-ol
SMILES: OCC/C=C\CCCC
Compound: (E)-1-Cinnamoylpyrrolidine
SMILES: O=C(N1CCCC1)/C=C\C2=CC=CC=C2
Compound: 3S,7S-dimethyl-2S-tridecanol
SMILES: O[C@H]([C@H](CCC[C@H](CCCCCC)C)C)C
Compound: 3alpha,7alpha,12alpha-Trihydroxy-24-methyl-5beta-Cholestan-26-oic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(C(C)C(O)=O)C)C)[H])[H])C
Compound: CDP-DG(a-13:0/i-15:0)
SMILES: P(OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)C(O)[C@H]1O)(OP(OC[C@H](OC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(CC)C)(O)=O)(O)=O
Compound: Luteolin 7-gentiobioside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)CO
Compound: (2S,4R,6R)-2-methyl-6-nonylpiperidin-4-ol
SMILES: OC1CC(NC(C1)C)CCCCCCCCC
Compound: 4Z-Hepten-2S-ol
SMILES: O[C@H](C/C=C\CC)C
Compound: 16-hydroxy-5-hexadecenoic acid
SMILES: OCCCCCCCCCC/C=C/CCCC(O)=O
Compound: (23S,24R,25S)-23,24-dihydroxy-spirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranoside
SMILES: O([C@@H]1[C@@H]([C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O[C@@H]5OC([C@@H](O)[C@H](O)C5O[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C)CO)CC4)C)(CC2)[H])[H])(C1)[H])C)CC)[C@@]7(OC[C@@H](C(O)C7O)C)C
Compound: 7-O-Methylisolupalbigenin
SMILES: O1C=2C(CC=C(C)C)=C(OC)C=C(O)C2C(=O)C(C3=CC(CC=C(C)C)=C(O)C=C3)=C1
Compound: ent-7-F4t-NeuroP
SMILES: O[C@@H]1[C@H]([C@H]([C@H](O)C1)/C=C/[C@H](O)C/C=C\CCC(O)=O)C/C=C\C/C=C\CC
Compound: Fumonisin A2
SMILES: O([C@H]([C@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@@H](CCCC)C)C[C@H](CCCCCC[C@H](O)C[C@@H](O)[C@H](NC(=O)C)C)C)C(=O)C[C@@H](CC(O)=O)C(O)=O
Compound: 4-hexynoic acid
SMILES: OC(=O)CCC#CC
Compound: PG(13:0/20:2(11Z,14Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: Penasterol
SMILES: O[C@@H]1C(C2[C@@](C3=C([C@]4([C@@]([C@](CC4)([C@@H](CCC=C(C)C)C)[H])(CC3)C)C(O)=O)CC2)(CC1)C)(C)C
Compound: Dehydroxypaxilline
SMILES: O1[C@@]2(C([C@]3([C@@]([C@@]4([C@@](CC3)(CC5=C4NC=6C5=CC=CC6)[H])C)(CC2)C)[H])=CC(=O)[C@]1(C(O)(C)C)[H])[H]
Compound: beta-kamlolenic acid
SMILES: OC(=O)CCCCCCC/C=C/C=C/C=C/CCCCO
Compound: Pelargonidin 3-(6''-acetylglucoside)
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC(=O)C
Compound: Corchorusoside B
SMILES: OC12C3C(C4(C(CC3)CC(OC5OC(C(OC6OC(C(O)C(O)C6O)CO)C(O)C5)C)CC4)C)C(O)CC1(C(CC2)C=7COC(=O)C7)C
Compound: 7beta-acetoxy-gorgostan-3beta,5alpha,6beta-triol
SMILES: O([C@@H]1[C@]2([C@]3([C@@]([C@@]([C@@H]([C@@]4([C@](C4)([C@@H](C(C)C)C)C)[H])C)(CC3)[H])(CC[C@@]2([C@@]5([C@@](O)([C@@H]1O)C[C@@H](O)CC5)C)[H])C)[H])[H])C(=O)C
Compound: Daidzein 7-O-apiosyl-(1->6)-glucoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(O)C=C4)CO[C@@H]5OC[C@@](O)([C@H]5O)CO
Compound: PI(P-16:0/13:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCC)CO/C=C\CCCCCCCCCCCCCC)(O)=O
Compound: Stoloniferone L
SMILES: O1[C@@]23[C@@]([C@@]4([C@]([C@]5([C@](C[C@H]4O)([C@](CC5)([C@H](C)/C=C/[C@@H](C(C)C)C)[H])C)[H])(C[C@@]12[H])[H])[H])(C(=O)C[C@H](O)C3)C
Compound: PE(14:0/20:4(5Z,8Z,11Z,14Z))
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCC)(OCCN)(O)=O
Compound: Dinor-7-NO2-CLA
SMILES: OC(=O)CCCCC/C(/[N+]([O-])=O)=C\C=C\CCCCCC
Compound: 1,4-Undecadiene
SMILES: C(CCC)CC/C=C/CC=C
Compound: 24-methylene-cholest-5-en-3beta,17alpha,22S-triol
SMILES: O[C@]1([C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)(CC2)[H])[H])(CC1)[H])C)[C@@H]([C@@H](O)CC(C(C)C)=C)C
Compound: PKDdiA-PC
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCC(=O)/C=C/C(O)=O)COC(=O)CCCCCCCCCCCCCCC)([O-])=O
Compound: 7-nonenoylglycine
SMILES: O=C(NCC(O)=O)CCCCC/C=C/C
Compound: PHOHA-PG
SMILES: P(OC[C@H](OC(=O)CCC(O)/C=C/C=O)COC(=O)CCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 2-{[hydroxy({3,4,8,9,10-pentahydroxy-6-oxo-6H-benzo[c]chromen-1-yl})methylidene]amino}acetic acid
SMILES: O1C2=C(C=3C(C1=O)=CC(O)=C(O)C3O)C(=CC(O)=C2O)C(=O)NCC(O)=O
Compound: Ethylcyclopentane
SMILES: C1(CCCC1)CC
Compound: 6-C-Methylquercetin 3,3'-dimethyl ether
SMILES: O1C2=C(C(O)=C(C(O)=C2)C)C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3
Compound: Muconic dialdehyde
SMILES: O=C\C=C\C=C\C=O
Compound: N-(4-benzenesulfonamide) arachidonoyl amine
SMILES: S(=O)(=O)(N)C1=CC=C(NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)C=C1
Compound: PG(O-16:0/19:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCCC)COCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 9-hydroxy-10E,14Z-octadecadien-12-ynoic acid
SMILES: OC(CCCCCCCC(O)=O)/C=C/C#C/C=C\CCC
Compound: Linoleyl hydroxamic acid
SMILES: O=C(NO)CCCCCCC/C=C\C/C=C\CCCCC
Compound: 12,13,15-trihydroxy-9E-octadecenoic acid
SMILES: OC(CC(O)CCC)C(O)C/C=C/CCCCCCCC(O)=O
Compound: Euchrenone a14
SMILES: O1C(CC(=O)C2=C1C(=C3OC(C=CC3=C2O)(C)C)CC=C(C)C)C4=CC5=C(OC(C=C5)(C)C)C=C4
Compound: 2-carboxyethyl-5-furanpentanoic acid
SMILES: O1C(CCCCC(O)=O)=CC=C1CCC(O)=O
Compound: Nonadecandioic acid
SMILES: OC(=O)CCCCCCCCCCCCCCCCCC(O)=O
Compound: alpha-Allocortol
SMILES: O[C@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(C[C@H](O)CC4)[H])C)([C@@H](O)C2)[H])[H])(CC1)[H])C)[C@@H](O)CO
Compound: PE-Cer(d14:2(4E,6E)/20:0)
SMILES: P(OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)\C=C\C=C\CCCCCCC)(OCCN)(O)=O
Compound: (E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl decanoate
SMILES: O(C(=O)CCCCCCCCC)C\C=C(\CC\C=C(\CCC=C(C)C)/C)/C
Compound: 11-tridecynoic acid
SMILES: OC(=O)CCCCCCCCCC#CC
Compound: 12beta-hydroxy-24-norcholesta-1,4,22E-trien-3-one
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@](C1)([C@@]4(C(CC3)=CC(=O)C=C4)C)[H])[H])(CC[C@@]2([C@H](C)/C=C/C(C)C)[H])[H])C
Compound: Corchorusoside C
SMILES: O[C@@]12[C@]3([C@@]([C@@]4([C@](O)(CC3)C[C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)[C@@H](O)C5)C)CC4)C)(CC[C@@]1([C@H](CC2)C=7COC(=O)C7)C)[H])[H]
Compound: 14R-hydroxy-11E-eicosenoic acid
SMILES: O[C@H](CCCCCC)C/C=C/CCCCCCCCCC(O)=O
Compound: Alpinumisoflavone dimethyl ether
SMILES: O1C(C=CC2=C1C=C3OC=C(C(=O)C3=C2OC)C4=CC=C(OC)C=C4)(C)C
Compound: Remerin
SMILES: O1C=2C3=C4[C@](N(CCC4=CC2OC1)C)(CC=5C3=CC=CC5)[H]
Compound: PG(14:1(9Z)/20:2(11Z,14Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCC)(OC[C@@H](O)CO)(O)=O
Compound: 5beta-Cholane-3alpha,24-diol
SMILES: O[C@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCO)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]
Compound: CDP-DG(i-12:0/a-17:0)
SMILES: P(OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)C(O)[C@H]1O)(OP(OC[C@H](OC(=O)CCCCCCCCCCCCC(CC)C)COC(=O)CCCCCCCCC(C)C)(O)=O)(O)=O
Compound: Digalogenin
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](CC4)(C[C@@H](O)CC5)[H])C)(CC3)[H])[H])([C@@H]2O)[H])C)([C@@H]([C@]16OC[C@@H](CC6)C)C)[H])[H]
Compound: Curacin D
SMILES: S1C(=NC(C1)/C=C\CC\C=C\C=C\CCC(OC)CC=C)[C@]2([C@H](C2)C)[H]
Compound: 5-Ethyl-7-methyl-3E,5E,7E-undecatriene
SMILES: C(CC)/C=C(/C=C(\CC)/C=C/CC)\C
Compound: 1-(6-[5]-ladderane-hexanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphocholine
SMILES: P(OC[C@H](OCCCCCCCCC1CC2C3C(C4C3CC4)C2CC1)COC(=O)CCCCCC5C6C7C(C8C7C9C8CC9)C6C5)(OCC[N+](C)(C)C)([O-])=O
Compound: OKDdiA-PE
SMILES: P(OC[C@H](OC(=O)CCCCCCCC(=O)/C=C/C(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: 1-O-(2-methoxyhexadecyl)-sn-glycerol-3-phosphocholine
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)COCC(OC)CCCCCCCCCCCCCC)([O-])=O
Compound: 8-tridecynoic acid
SMILES: OC(=O)CCCCCCC#CCCCC
Compound: Isopropylcyclohexane
SMILES: C1(CCCCC1)C(C)C
Compound: PKHdiA-PE
SMILES: P(OC[C@H](OC(=O)CCC(=O)/C=C/C(O)=O)COC(=O)CCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: Physalin K
SMILES: O1C23C4C5(CC6OC(=O)C5COC1(C7C(C8(C9(OOC(C8=O)C=C9)C(O)C7)C)CCC2(O)C(OC36C)=O)C4=O)C
Compound: Nirurin
SMILES: O1C(C(O)C(O)C(O)C1OC=2C3=C(OC(CC3=O)C4=CC=C(O)C=C4)C(=C(O)C2O)CC=C(C)C)COC5OC(C(O)C(O)C5O)C
Compound: Hericenone H
SMILES: O1C(CCC=2C1=C(C(=CC2OC)COC(=O)CCCCCCC/C=C/C/C=C/CCCCC)C=O)(CC(=O)C=C(C)C)C
Compound: Kaempferide 5-glucoside-7-glucuronide
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)C(O)=O)=CC=4OC(=C(O)C(=O)C24)C5=CC=C(OC)C=C5)CO
Compound: {10-hydroxy-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-9-yl}oxidanesulfonic acid
SMILES: S(OC1C(OC2=C(C1O)C=3OC(=O)C=CC3C=C2)(C)C)(O)(=O)=O
Compound: C16 Sphinganine-1-phosphate
SMILES: P(OC[C@H](N)[C@H](O)CCCCCCCCCCCCC)(O)(O)=O
Compound: 5-((5Z,8Z,11Z,14Z)-heptadeca-5,8,11,14-tetraen-1-yl)resorcinol
SMILES: OC1=CC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=CC(O)=C1
Compound: Chrysobalanic acid
SMILES: O=C(CCCC/C=C\C=C\C=C\C=C/CC)CCC(O)=O
Compound: (2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide
SMILES: O=C(N1CCCC=C1)/C=C/C=C\C=C\CCC
Compound: PIP[3'](17:0/20:4(5Z,8Z,11Z,14Z))
SMILES: P(O[C@@H]1C(O)[C@H](OP(O)(O)=O)C(O)C(O)C1O)(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCC)(O)=O
Compound: 2',5'-Dihydroxyflavone
SMILES: O1C(C2=C(O)C=CC(O)=C2)=CC(=O)C=3C1=CC=CC3
Compound: PG(15:0/20:3(8Z,11Z,14Z))
SMILES: P(OC[C@H](OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 16-hydroxy-6-hexadecenoic acid
SMILES: OCCCCCCCCC/C=C/CCCCC(O)=O
Compound: (E)-4-(6-methyl-1,2-dithiin-3-yl)but-1-en-3-yn-1-yl acetate
SMILES: S1SC(=CC=C1C)C#C/C=C/OC(=O)C
Compound: Lyciumin D
SMILES: O=C(N1C(CCC1)C(=O)NC(CC2=CC=C(O)C=C2)C(=O)NC3N4C=5C(C(=C4)CC(NC(=O)C(NC(=O)CNC(=O)C(NC3=O)C(C)C)C(CC)C)C(O)=O)=CC=CC5)C6NC(=O)CC6
Compound: Lepidissipyrone
SMILES: O1C(CC(=O)C2=C1C=C(O)C(=C2O)CC3=C(O)C(=C(OC3=O)CC)C)C4=CC=CC=C4
Compound: Tetranor-8-NO2-CLA
SMILES: [O-][N+](=O)/C(/CCCCCC)=C/C=C/CCCC(O)=O
Compound: Embinin
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](OC1C=2C(O)=C3C(OC(=CC3=O)C4=CC=C(OC)C=C4)=CC2OC)CO)C5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O)C
Compound: 2,3-dihydroxy-3-[3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)phenyl]propanoic acid
SMILES: S(OC1=C(C=C(C(O)C(O)C(O)=O)C=C1)CC=C(C)C)(O)(=O)=O
Compound: Formoterol glucuronide
SMILES: O1[C@@H](OC2=C(NC=O)C=C(C(O)CNC(CC3=CC=C(OC)C=C3)C)C=C2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: 1-(2-methoxy-18Z-pentacosenyl)-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@H](O)COCC(OC)CCCCCCCCCCCCCCC/C=C\CCCCCC)(OCCN)(O)=O
Compound: Homolithocholic acid
SMILES: O[C@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCC(O)=O)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]
Compound: 5-Hydroxy-7-(3-methyl-2,3-epoxybutoxy)flavanone
SMILES: O1C(C1COC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=CC=C4)(C)C
Compound: 4-methyltridecan-7-ol
SMILES: OC(CCC(CCC)C)CCCCCC
Compound: Pyrulic acid
SMILES: OC(=O)CCCCCCC#C\C=C\CCCCCC
Compound: 1-(2-methoxy-heneicosanyl)-sn-glycero-3-phosphoserine
SMILES: P(OC[C@H](O)COCC(OC)CCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Lespedezaflavanone E
SMILES: O1C(CC(=O)C2=C1C(=C(O)C(=C2O)/C=C/C(C)C)CC=C(C)C)C3=C(O)C(=C(O)C=C3)CC=C(C)C
Compound: iso-1,2-nonadecanediol
SMILES: OC(CCCCCCCCCCCCCCCC)(CO)C
Compound: Physapubescin
SMILES: O1C23C(C4C(C5C(C(CC5OC(=O)C)C(C6OC(O)C7(OC7(C6)C)C)C)(CC4)C)CC12)(C)C(=O)C=CC3O
Compound: Cysteinyl-Arginine
SMILES: SCC(N)C(=O)NC(CCCN=C(N)N)C(O)=O
Compound: 2E,4Z-Heptadienal
SMILES: O=C/C=C/C=C\CC
Compound: Fluprostenol Lactone Diol
SMILES: FC(F)(F)C1=CC(OC[C@H](O)\C=C\[C@@H]2[C@]3([C@](OC(=O)C3)(C[C@H]2O)[H])[H])=CC=C1
Compound: BBT(OH)2
SMILES: S1C(=CC=C1)C#CC(O)CO
Compound: 2,4,6-undecatrienal
SMILES: O=C\C=C\C=C\C=C\CCCC
Compound: PA(21:4(6Z,9Z,12Z,15Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)(O)=O
Compound: 1',2'-Dihydro-1',2'-dihydroxy-4-ketotoruelene/ (4-Ketophleixanthophyll)
SMILES: O=C1CCC(C(=C1C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/[C@H](O)C(O)(C)C)\C)\C)\C)(C)C
Compound: 9,10-dimethoxy-13-hydroxy-11-octadecenoic acid
SMILES: O(C(CCCCCCCC(O)=O)C(OC)/C=C/C(O)CCCCC)C
Compound: Mycosanoic  acid (C25)
SMILES: OC(=O)[C@H](C[C@H](CCCCCCCCCCCCCCCCCCC)C)C
Compound: PA(16:1(9Z)/14:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCC/C=C\CCCCCC)(O)(O)=O
Compound: 6-Hydroxyluteolin 5,6,3',4'-tetramethyl eter 7-cellobioside
SMILES: O([C@H]1[C@H](O)C(O)[C@@H](OC1CO)OC2=C(OC)C(OC)=C3C(OC(=CC3=O)C4=CC(OC)=C(OC)C=C4)=C2)[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO
Compound: Aminofluoropropionic acid
SMILES: FC(N)(C)C(O)=O
Compound: POB-PI
SMILES: P(O[C@H]1C(C(O)C(O)[C@@H](O)C1O)C)(OC[C@H](OC(=O)CCC=O)COC(=O)CCCCCCCCCCCCCCC)(O)=O
Compound: Caviunin 7-O-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC=C(C3=O)C=4C(OC)=CC(OC)=C(OC)C4)=C2)CO
Compound: 7,2'-Dihydroxy-6,8-dimethyl-4',5'-methylenedioxyflavan
SMILES: O1[C@@](CCC2=C1C(=C(O)C(=C2)C)C)(C3=CC=4OCOC4C=C3O)[H]
Compound: Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside]
SMILES: OC12C(C(CC1)C=3COC(=O)C3)(CCC4C2CCC=5C4(CCC(OC6OC(C(OC7OC(C(O)C(O)C7O)CO)C(O)C6O)C)C5)C)C
Compound: Myxol glycoside/ (Myxoxanthophyll)
SMILES: O[C@H]1CC(C(=C(C1)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/[C@@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C(O)(C)C)\C)\C)\C)(C)C
Compound: 11-cis- and 12s-trans-fixed retinal
SMILES: O=C/C=C/1\C/C(=C(\C=C\C=2C(CCCC2C)(C)C)/C)/C=C1
Compound: OKOOA-PG
SMILES: P(OC[C@H](OC(=O)CCCC(=O)/C=C/C=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 1,3Z,6Z,9Z-Eicosatetraene
SMILES: C(CCCCC)CCCC/C=C\C/C=C\C/C=C\C=C
Compound: PE-Cer(d16:1(4E)/24:0(2OH))
SMILES: P(OC[C@H](NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCC)(OCCN)(O)=O
Compound: PIP[4'](17:0/20:4(5Z,8Z,11Z,14Z))
SMILES: P(OC1C(O)C(O)C(OP(O)(O)=O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCC)(O)=O
Compound: 14-pentadecenoic acid
SMILES: OC(=O)CCCCCCCCCCCCC=C
Compound: Cellulose propionate
SMILES: O(C1C(OC(=O)CC)C(OC(=O)CC)C(OC1COC(=O)CC)OC(=O)CC)C2OC(C(OC(=O)CC)C(OC(=O)CC)C2OC(=O)CC)COC(=O)CC
Compound: 7-epi-7-A4-NeuroP
SMILES: O=C1[C@@H]([C@H](C/C=C\C/C=C\CC)C=C1)/C=C/[C@H](O)C/C=C\CCC(O)=O
Compound: POV-PG
SMILES: P(OC[C@H](OC(=O)CCCC=O)COC(=O)CCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 3,4,5-trihydroxy-6-{[(2Z)-2-(phenylmethylidene)heptyl]oxy}oxane-2-carboxylic acid
SMILES: O1C(OC/C(/CCCCC)=C\C2=CC=CC=C2)C(O)C(O)C(O)C1C(O)=O
Compound: ent-16-L1-PhytoP
SMILES: O=C1[C@H]([C@H](CC1)CCCCCCCC(O)=O)/C=C/[C@H](O)CC
Compound: (Z,Z,Z)-11,14,17-Eicosatrienyl 4-methylvalerate
SMILES: O(CCCCCCCCCC/C=C\C/C=C\C/C=C\CC)C(=O)CCC(C)C
Compound: 2-Hydroxy-4,5,6-trimethoxydihydrochalcone
SMILES: O(C1=C(CCC(=O)C2=CC=CC=C2)C(O)=CC(OC)=C1OC)C
Compound: PE(O-16:0/15:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: Ascorbalamic acid
SMILES: O1C(O)(C2(O)CC(NC2=O)C(O)=O)C(O)C(O)C1
Compound: 3,4,5-trihydroxy-6-[(8-hydroxy-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid
SMILES: O1C(OC2=C(O)C=3OC(=O)C=CC3C=C2)C(O)C(O)C(O)C1C(O)=O
Compound: 2,6,8,12-Tetramethyl-2,4-tridecadien-1-ol
SMILES: OC\C(=C\C=C\C(CC(CCCC(C)C)C)C)\C
Compound: Mumenin
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)CO
Compound: 3-acetyl-3-methyldihydrofuran-2(3H)-one
SMILES: O1CCC(C1=O)(C)C(=O)C
Compound: PG(22:4(7Z,10Z,13Z,16Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 4'-Hydroxy-3,5,8,3'-tetramethoxy-7-prenyloxyflavone
SMILES: O1C2=C(C(OC)=CC(OCC=C(C)C)=C2OC)C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3
Compound: 2-Isopropyl-1,4-hexadiene
SMILES: C(C(C/C=C/C)=C)(C)C
Compound: PC(O-10:1(9E)/0:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)COCCCCCCCCC=C)([O-])=O
Compound: PHDdiA-PA
SMILES: P(OC[C@H](OC(=O)CCCCCCCC(O)/C=C/C(O)=O)COC(=O)CCCCCCCCCCCCCCC)(O)(O)=O
Compound: Lespedeol C
SMILES: O1CC(C2=C(OC)C(OC)=C(O)C=C2)C(=O)C3=C1C=C(O)C=C3
Compound: 1-(8-[5]-ladderane-octanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
SMILES: P(OC[C@H](OCCCCCCCCC1CC2C3C(C4C3CC4)C2CC1)COCCCCCCCCC5C6C7C(C8C7C9C8CC9)C6C5)(OC[C@@H](O)CO)(O)=O
Compound: 3-bromopropane-1,2-diol
SMILES: OCC(O)CBr
Compound: 4-hydroxy-3-(3-hydroxy-1-phenylbutyl)-2H-chromen-2-one
SMILES: O1C(=O)C(C(CC(O)C)C2=CC=CC=C2)=C(O)C=3C1=CC=CC3
Compound: PS(16:0/15:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 24-methylene-cholestan-3beta-ol
SMILES: O[C@@H]1C[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(C(C)C)=C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]
Compound: PHODiA-PS
SMILES: P(OC[C@H](OC(=O)CCCC(O)/C=C/C(O)=O)COC(=O)CCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PA(20:0/22:4(7Z,10Z,13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: PHODA-PS
SMILES: P(OC[C@H](OC(=O)CCCCCCCC(O)/C=C/C=O)COC(=O)CCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 20Z-heptacosenoic acid
SMILES: OC(=O)CCCCCCCCCCCCCCCCCC/C=C\CCCCCC
Compound: 8-Prenylquercetin 4'-methyl ether 3-rhamnoside
SMILES: O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC(O)=C(OC)C=C4)C
Compound: 6-fluorovitamin D3
SMILES: F/C(/C=C\1/C[C@@]2([C@](CC[C@]2(CC1)[H])([C@@H](CCCC(C)C)C)[H])C)=C/3\C[C@@H](O)CCC3=C
Compound: 5,8,11-heptadecatriynoic acid
SMILES: OC(=O)CCCC#CCC#CCC#CCCCCC